Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_anti_anti.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_anti_anti.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-9232.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 9233. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 11-Sep-2015 ****************************************** --------------------- #n B3LYP/6-31G(d) Opt --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------------------------------------- DTT monomer aligned, anti-aligned conformation ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.23773 0.43515 0.18567 C -5.97591 -0.92875 0.35072 S -4.76705 1.18863 0.04262 C -3.76861 -0.12869 0.1781 C -4.58933 -1.24758 0.34676 H -6.75395 -1.67076 0.46997 C -2.30056 -0.11606 0.12873 C -1.47774 1.01841 -0.04295 C -0.10996 0.66113 -0.04296 S 1.33859 1.43952 -0.19086 C 2.34583 0.09746 -0.05395 C 1.52299 -1.03688 0.11843 C 3.81379 0.10955 -0.10598 C 0.15526 -0.6795 0.11892 H -1.84044 2.03087 -0.1601 H -4.21441 -2.25591 0.46282 S -1.29326 -1.45799 0.26628 C 4.63465 1.22796 -0.27722 C 6.02105 0.90839 -0.28474 C 6.28259 -0.45558 -0.11984 S 4.81191 -1.20823 0.02738 H 4.25994 2.2364 -0.39297 H 6.79916 1.64991 -0.40652 H 1.88563 -2.04943 0.23495 H -7.21207 0.9036 0.15729 H 7.25674 -0.92457 -0.09402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3986 estimate D2E/DX2 ! ! R2 R(1,3) 1.6586 estimate D2E/DX2 ! ! R3 R(1,25) 1.0815 estimate D2E/DX2 ! ! R4 R(2,5) 1.4228 estimate D2E/DX2 ! ! R5 R(2,6) 1.0817 estimate D2E/DX2 ! ! R6 R(3,4) 1.6585 estimate D2E/DX2 ! ! R7 R(4,5) 1.3978 estimate D2E/DX2 ! ! R8 R(4,7) 1.4689 estimate D2E/DX2 ! ! R9 R(5,16) 1.082 estimate D2E/DX2 ! ! R10 R(7,8) 1.4119 estimate D2E/DX2 ! ! R11 R(7,17) 1.6836 estimate D2E/DX2 ! ! R12 R(8,9) 1.4137 estimate D2E/DX2 ! ! R13 R(8,15) 1.0818 estimate D2E/DX2 ! ! R14 R(9,10) 1.6511 estimate D2E/DX2 ! ! R15 R(9,14) 1.3762 estimate D2E/DX2 ! ! R16 R(10,11) 1.6836 estimate D2E/DX2 ! ! R17 R(11,12) 1.4119 estimate D2E/DX2 ! ! R18 R(11,13) 1.4689 estimate D2E/DX2 ! ! R19 R(12,14) 1.4136 estimate D2E/DX2 ! ! R20 R(12,24) 1.0818 estimate D2E/DX2 ! ! R21 R(13,18) 1.3978 estimate D2E/DX2 ! ! R22 R(13,21) 1.6585 estimate D2E/DX2 ! ! R23 R(14,17) 1.6511 estimate D2E/DX2 ! ! R24 R(18,19) 1.4228 estimate D2E/DX2 ! ! R25 R(18,22) 1.082 estimate D2E/DX2 ! ! R26 R(19,20) 1.3986 estimate D2E/DX2 ! ! R27 R(19,23) 1.0817 estimate D2E/DX2 ! ! R28 R(20,21) 1.6586 estimate D2E/DX2 ! ! R29 R(20,26) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6904 estimate D2E/DX2 ! ! A2 A(2,1,25) 126.4538 estimate D2E/DX2 ! ! A3 A(3,1,25) 126.8558 estimate D2E/DX2 ! ! A4 A(1,2,5) 113.6188 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.182 estimate D2E/DX2 ! ! A6 A(5,2,6) 123.1992 estimate D2E/DX2 ! ! A7 A(1,3,4) 99.551 estimate D2E/DX2 ! ! A8 A(3,4,5) 106.9882 estimate D2E/DX2 ! ! A9 A(3,4,7) 126.3049 estimate D2E/DX2 ! ! A10 A(5,4,7) 126.7068 estimate D2E/DX2 ! ! A11 A(2,5,4) 113.1516 estimate D2E/DX2 ! ! A12 A(2,5,16) 123.108 estimate D2E/DX2 ! ! A13 A(4,5,16) 123.7404 estimate D2E/DX2 ! ! A14 A(4,7,8) 126.3993 estimate D2E/DX2 ! ! A15 A(4,7,17) 126.0406 estimate D2E/DX2 ! ! A16 A(8,7,17) 107.56 estimate D2E/DX2 ! ! A17 A(7,8,9) 111.1481 estimate D2E/DX2 ! ! A18 A(7,8,15) 124.7333 estimate D2E/DX2 ! ! A19 A(9,8,15) 124.1186 estimate D2E/DX2 ! ! A20 A(8,9,10) 136.8617 estimate D2E/DX2 ! ! A21 A(8,9,14) 115.6372 estimate D2E/DX2 ! ! A22 A(10,9,14) 107.501 estimate D2E/DX2 ! ! A23 A(9,10,11) 98.1516 estimate D2E/DX2 ! ! A24 A(10,11,12) 107.5597 estimate D2E/DX2 ! ! A25 A(10,11,13) 126.0464 estimate D2E/DX2 ! ! A26 A(12,11,13) 126.3939 estimate D2E/DX2 ! ! A27 A(11,12,14) 111.1486 estimate D2E/DX2 ! ! A28 A(11,12,24) 124.733 estimate D2E/DX2 ! ! A29 A(14,12,24) 124.1183 estimate D2E/DX2 ! ! A30 A(11,13,18) 126.7102 estimate D2E/DX2 ! ! A31 A(11,13,21) 126.3019 estimate D2E/DX2 ! ! A32 A(18,13,21) 106.9879 estimate D2E/DX2 ! ! A33 A(9,14,12) 115.6391 estimate D2E/DX2 ! ! A34 A(9,14,17) 107.5028 estimate D2E/DX2 ! ! A35 A(12,14,17) 136.8581 estimate D2E/DX2 ! ! A36 A(7,17,14) 98.1519 estimate D2E/DX2 ! ! A37 A(13,18,19) 113.1511 estimate D2E/DX2 ! ! A38 A(13,18,22) 123.7405 estimate D2E/DX2 ! ! A39 A(19,18,22) 123.1085 estimate D2E/DX2 ! ! A40 A(18,19,20) 113.6191 estimate D2E/DX2 ! ! A41 A(18,19,23) 123.1995 estimate D2E/DX2 ! ! A42 A(20,19,23) 123.1814 estimate D2E/DX2 ! ! A43 A(19,20,21) 106.6905 estimate D2E/DX2 ! ! A44 A(19,20,26) 126.4549 estimate D2E/DX2 ! ! A45 A(21,20,26) 126.8546 estimate D2E/DX2 ! ! A46 A(13,21,20) 99.5515 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0007 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9937 estimate D2E/DX2 ! ! D3 D(25,1,2,5) 179.9948 estimate D2E/DX2 ! ! D4 D(25,1,2,6) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -0.0003 estimate D2E/DX2 ! ! D6 D(25,1,3,4) -179.9943 estimate D2E/DX2 ! ! D7 D(1,2,5,4) -0.0009 estimate D2E/DX2 ! ! D8 D(1,2,5,16) -179.9912 estimate D2E/DX2 ! ! D9 D(6,2,5,4) 179.9935 estimate D2E/DX2 ! ! D10 D(6,2,5,16) 0.0032 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -0.0003 estimate D2E/DX2 ! ! D12 D(1,3,4,7) 179.9699 estimate D2E/DX2 ! ! D13 D(3,4,5,2) 0.0007 estimate D2E/DX2 ! ! D14 D(3,4,5,16) 179.9909 estimate D2E/DX2 ! ! D15 D(7,4,5,2) -179.9693 estimate D2E/DX2 ! ! D16 D(7,4,5,16) 0.0209 estimate D2E/DX2 ! ! D17 D(3,4,7,8) -0.0132 estimate D2E/DX2 ! ! D18 D(3,4,7,17) -179.9675 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 179.9513 estimate D2E/DX2 ! ! D20 D(5,4,7,17) -0.003 estimate D2E/DX2 ! ! D21 D(4,7,8,9) -179.9503 estimate D2E/DX2 ! ! D22 D(4,7,8,15) 0.0242 estimate D2E/DX2 ! ! D23 D(17,7,8,9) 0.0109 estimate D2E/DX2 ! ! D24 D(17,7,8,15) 179.9855 estimate D2E/DX2 ! ! D25 D(4,7,17,14) 179.9507 estimate D2E/DX2 ! ! D26 D(8,7,17,14) -0.0107 estimate D2E/DX2 ! ! D27 D(7,8,9,10) 179.9636 estimate D2E/DX2 ! ! D28 D(7,8,9,14) -0.0063 estimate D2E/DX2 ! ! D29 D(15,8,9,10) -0.0111 estimate D2E/DX2 ! ! D30 D(15,8,9,14) -179.981 estimate D2E/DX2 ! ! D31 D(8,9,10,11) -179.9651 estimate D2E/DX2 ! ! D32 D(14,9,10,11) 0.0065 estimate D2E/DX2 ! ! D33 D(8,9,14,12) 179.978 estimate D2E/DX2 ! ! D34 D(8,9,14,17) -0.0016 estimate D2E/DX2 ! ! D35 D(10,9,14,12) -0.0005 estimate D2E/DX2 ! ! D36 D(10,9,14,17) -179.9801 estimate D2E/DX2 ! ! D37 D(9,10,11,12) -0.0105 estimate D2E/DX2 ! ! D38 D(9,10,11,13) 179.9508 estimate D2E/DX2 ! ! D39 D(10,11,12,14) 0.0113 estimate D2E/DX2 ! ! D40 D(10,11,12,24) 179.9859 estimate D2E/DX2 ! ! D41 D(13,11,12,14) -179.9498 estimate D2E/DX2 ! ! D42 D(13,11,12,24) 0.0247 estimate D2E/DX2 ! ! D43 D(10,11,13,18) -0.0024 estimate D2E/DX2 ! ! D44 D(10,11,13,21) -179.9677 estimate D2E/DX2 ! ! D45 D(12,11,13,18) 179.9518 estimate D2E/DX2 ! ! D46 D(12,11,13,21) -0.0135 estimate D2E/DX2 ! ! D47 D(11,12,14,9) -0.0074 estimate D2E/DX2 ! ! D48 D(11,12,14,17) 179.9642 estimate D2E/DX2 ! ! D49 D(24,12,14,9) -179.9821 estimate D2E/DX2 ! ! D50 D(24,12,14,17) -0.0105 estimate D2E/DX2 ! ! D51 D(11,13,18,19) -179.9694 estimate D2E/DX2 ! ! D52 D(11,13,18,22) 0.0197 estimate D2E/DX2 ! ! D53 D(21,13,18,19) 0.0013 estimate D2E/DX2 ! ! D54 D(21,13,18,22) 179.9904 estimate D2E/DX2 ! ! D55 D(11,13,21,20) 179.9702 estimate D2E/DX2 ! ! D56 D(18,13,21,20) -0.0007 estimate D2E/DX2 ! ! D57 D(9,14,17,7) 0.0073 estimate D2E/DX2 ! ! D58 D(12,14,17,7) -179.9659 estimate D2E/DX2 ! ! D59 D(13,18,19,20) -0.0015 estimate D2E/DX2 ! ! D60 D(13,18,19,23) 179.9936 estimate D2E/DX2 ! ! D61 D(22,18,19,20) -179.9907 estimate D2E/DX2 ! ! D62 D(22,18,19,23) 0.0044 estimate D2E/DX2 ! ! D63 D(18,19,20,21) 0.0009 estimate D2E/DX2 ! ! D64 D(18,19,20,26) 179.9947 estimate D2E/DX2 ! ! D65 D(23,19,20,21) -179.9942 estimate D2E/DX2 ! ! D66 D(23,19,20,26) -0.0004 estimate D2E/DX2 ! ! D67 D(19,20,21,13) -0.0001 estimate D2E/DX2 ! ! D68 D(26,20,21,13) -179.9939 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 153 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.237730 0.435150 0.185670 2 6 0 -5.975910 -0.928750 0.350720 3 16 0 -4.767050 1.188630 0.042620 4 6 0 -3.768610 -0.128690 0.178100 5 6 0 -4.589330 -1.247580 0.346760 6 1 0 -6.753950 -1.670760 0.469970 7 6 0 -2.300560 -0.116060 0.128730 8 6 0 -1.477740 1.018410 -0.042950 9 6 0 -0.109960 0.661130 -0.042960 10 16 0 1.338590 1.439520 -0.190860 11 6 0 2.345830 0.097460 -0.053950 12 6 0 1.522990 -1.036880 0.118430 13 6 0 3.813790 0.109550 -0.105980 14 6 0 0.155260 -0.679500 0.118920 15 1 0 -1.840440 2.030870 -0.160100 16 1 0 -4.214410 -2.255910 0.462820 17 16 0 -1.293260 -1.457990 0.266280 18 6 0 4.634650 1.227960 -0.277220 19 6 0 6.021050 0.908390 -0.284740 20 6 0 6.282590 -0.455580 -0.119840 21 16 0 4.811910 -1.208230 0.027380 22 1 0 4.259940 2.236400 -0.392970 23 1 0 6.799160 1.649910 -0.406520 24 1 0 1.885630 -2.049430 0.234950 25 1 0 -7.212070 0.903600 0.157290 26 1 0 7.256740 -0.924570 -0.094020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 S 1.658643 2.457553 0.000000 4 C 2.532692 2.354160 1.658484 0.000000 5 C 2.361091 1.422769 2.461545 1.397835 0.000000 6 H 2.186817 1.081733 3.508064 3.372747 2.209036 7 C 3.975976 3.770669 2.791631 1.468934 2.562488 8 C 4.801038 4.917310 3.294823 2.571534 3.868925 9 C 6.136196 6.090326 4.687651 3.749454 4.884651 10 S 7.651873 7.707394 6.115251 5.355269 6.530680 11 C 8.593541 8.394535 7.196738 6.123019 7.075743 12 C 7.899378 7.503276 6.672574 5.369302 6.120211 13 C 10.061020 9.855195 8.649700 7.591459 8.524037 14 C 6.489778 6.140611 5.265441 3.962783 4.783906 15 H 4.690633 5.111008 3.052132 2.914776 4.308310 16 H 3.378230 2.208348 3.513806 2.192001 1.082019 17 S 5.295117 4.713219 4.372852 2.811080 3.303760 18 C 10.911071 10.845722 9.407221 8.524236 9.570760 19 C 12.276927 12.153433 10.796703 9.855313 10.845606 20 C 12.555682 12.276650 11.172482 10.060927 10.910711 21 S 11.172300 10.796283 9.874292 8.649477 9.406746 22 H 10.666790 10.739827 9.098028 8.389123 9.539125 23 H 13.106748 13.054705 11.584115 10.732333 11.775423 24 H 8.494972 7.941860 7.401363 5.971843 6.525379 25 H 1.081476 2.218786 2.464247 3.594923 3.397387 26 H 13.565684 13.240122 12.208841 11.057387 11.858668 6 7 8 9 10 6 H 0.000000 7 C 4.729294 0.000000 8 C 5.944166 1.411924 0.000000 9 C 7.059987 2.330715 1.413673 0.000000 10 S 8.694811 3.970564 2.851478 1.651079 0.000000 11 C 9.284777 4.654879 3.932932 2.519672 1.683568 12 C 8.308617 3.932881 3.640692 2.361315 2.502443 13 C 10.732118 6.123011 5.369384 3.962831 2.811163 14 C 6.988778 2.519645 2.361311 1.376167 2.446728 15 H 6.183982 2.214597 1.081827 2.210084 3.233709 16 H 2.606092 2.890224 4.297248 5.060775 6.702187 17 S 5.468628 1.683553 2.502441 2.446732 3.940961 18 C 11.775444 7.075897 6.120466 4.784088 3.303971 19 C 13.054586 8.394620 7.503494 6.140756 4.713422 20 C 13.106331 8.593458 7.899448 6.489811 5.295242 21 S 11.583563 7.196550 6.672523 5.265383 4.372889 22 H 11.718205 6.989020 5.875967 4.658327 3.034823 23 H 13.981483 9.284937 8.308914 6.988977 5.468875 24 H 8.651067 4.612308 4.560825 3.377388 3.557153 25 H 2.633434 5.016319 5.738974 7.109069 8.574509 26 H 14.041877 9.594024 8.948124 7.535604 6.373602 11 12 13 14 15 11 C 0.000000 12 C 1.411916 0.000000 13 C 1.468932 2.571464 0.000000 14 C 2.330697 1.413650 3.749403 0.000000 15 H 4.612396 4.560848 5.971994 3.377392 0.000000 16 H 6.988716 5.875576 8.388738 4.658042 4.939660 17 S 3.970510 2.851396 5.355158 1.651052 3.557155 18 C 2.562533 3.868910 1.397847 4.884697 6.525732 19 C 3.770691 4.917231 2.354166 6.090306 7.942199 20 C 3.975962 4.800883 2.532694 6.136067 8.495156 21 S 2.791593 3.294639 1.658485 4.687465 7.401397 22 H 2.890297 4.297300 2.192009 5.060919 6.108282 23 H 4.729329 5.944105 3.372754 7.060003 8.651505 24 H 2.214584 1.081824 2.914658 2.210057 5.539721 25 H 9.594162 8.948086 11.057550 7.535597 5.497807 26 H 5.016292 5.738784 3.594920 7.108897 9.565442 16 17 18 19 20 16 H 0.000000 17 S 3.034538 0.000000 18 C 9.538914 6.530684 0.000000 19 C 10.739473 7.707302 1.422774 0.000000 20 C 10.666194 7.651628 2.361098 1.398574 0.000000 21 S 9.097345 6.114945 2.461549 2.457543 1.658631 22 H 9.629529 6.702325 1.082015 2.208355 3.378235 23 H 11.717931 8.694766 2.209041 1.081729 2.186805 24 H 6.107786 3.233593 4.308215 5.110819 4.690362 25 H 4.365984 6.373484 11.859122 13.240501 13.565766 26 H 11.561566 8.574197 3.397397 2.218794 1.081474 21 22 23 24 25 21 S 0.000000 22 H 3.513807 0.000000 23 H 3.508047 2.606107 0.000000 24 H 3.051855 4.939633 6.183800 0.000000 25 H 12.208718 11.562273 14.042415 9.565279 0.000000 26 H 2.464223 4.365995 2.633436 5.497486 14.586015 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.263968 0.417555 0.003015 2 6 0 6.000973 -0.956071 0.002931 3 16 0 4.793125 1.184178 0.000896 4 6 0 3.793175 -0.138951 -0.000193 5 6 0 4.613453 -1.270801 0.001118 6 1 0 6.778834 -1.707787 0.004218 7 6 0 2.324376 -0.119079 -0.001545 8 6 0 1.501978 1.028610 -0.001899 9 6 0 0.133186 0.675224 -0.002148 10 16 0 -1.315576 1.467153 -0.001870 11 6 0 -2.324395 0.119308 -0.001544 12 6 0 -1.501953 -1.028340 -0.001900 13 6 0 -3.793194 0.138980 -0.000188 14 6 0 -0.133196 -0.674916 -0.002141 15 1 0 1.865633 2.047484 -0.001576 16 1 0 4.237568 -2.285432 0.000949 17 16 0 1.315518 -1.466876 -0.001871 18 6 0 -4.613699 1.270681 0.001115 19 6 0 -6.001160 0.955666 0.002932 20 6 0 -6.263880 -0.418011 0.003014 21 16 0 -4.792896 -1.184337 0.000894 22 1 0 -4.238014 2.285382 0.000956 23 1 0 -6.779176 1.707216 0.004212 24 1 0 -1.865570 -2.047224 -0.001585 25 1 0 7.239153 0.885103 0.004319 26 1 0 -7.238962 -0.885771 0.004323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4211141 0.1082735 0.1006083 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1620.6163049706 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.12D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2130.97974813 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0045 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.91274 -88.91274 -88.90942 -88.90942 -10.23921 Alpha occ. eigenvalues -- -10.23921 -10.23192 -10.23192 -10.21775 -10.21763 Alpha occ. eigenvalues -- -10.21763 -10.21711 -10.20690 -10.20689 -10.19765 Alpha occ. eigenvalues -- -10.19765 -10.19627 -10.19627 -7.97653 -7.97653 Alpha occ. eigenvalues -- -7.97334 -7.97332 -5.94038 -5.94038 -5.93749 Alpha occ. eigenvalues -- -5.93748 -5.93627 -5.93627 -5.93380 -5.93380 Alpha occ. eigenvalues -- -5.93346 -5.93345 -5.92984 -5.92983 -0.93659 Alpha occ. eigenvalues -- -0.90800 -0.90285 -0.86654 -0.77597 -0.77403 Alpha occ. eigenvalues -- -0.74207 -0.74033 -0.73736 -0.70739 -0.69493 Alpha occ. eigenvalues -- -0.62490 -0.58194 -0.57715 -0.56589 -0.55082 Alpha occ. eigenvalues -- -0.53594 -0.52800 -0.51723 -0.49738 -0.48375 Alpha occ. eigenvalues -- -0.44738 -0.43707 -0.43323 -0.41920 -0.40522 Alpha occ. eigenvalues -- -0.39942 -0.39940 -0.39836 -0.39329 -0.39135 Alpha occ. eigenvalues -- -0.38354 -0.35698 -0.35000 -0.33505 -0.33240 Alpha occ. eigenvalues -- -0.32093 -0.29127 -0.28270 -0.25311 -0.25264 Alpha occ. eigenvalues -- -0.23694 -0.22467 -0.19121 Alpha virt. eigenvalues -- -0.06004 -0.02230 0.02289 0.03733 0.04122 Alpha virt. eigenvalues -- 0.05115 0.05160 0.05654 0.06218 0.06657 Alpha virt. eigenvalues -- 0.06915 0.08235 0.08299 0.10639 0.10700 Alpha virt. eigenvalues -- 0.11157 0.12601 0.15141 0.16066 0.16751 Alpha virt. eigenvalues -- 0.17260 0.18245 0.18673 0.20017 0.20019 Alpha virt. eigenvalues -- 0.22621 0.23381 0.24323 0.26594 0.26673 Alpha virt. eigenvalues -- 0.28179 0.29847 0.30574 0.30815 0.33091 Alpha virt. eigenvalues -- 0.34294 0.34599 0.35571 0.35638 0.35941 Alpha virt. eigenvalues -- 0.36464 0.39524 0.40089 0.41444 0.42518 Alpha virt. eigenvalues -- 0.42826 0.44359 0.44664 0.46614 0.49277 Alpha virt. eigenvalues -- 0.49810 0.51162 0.53279 0.53418 0.54101 Alpha virt. eigenvalues -- 0.54460 0.54965 0.55109 0.56232 0.56798 Alpha virt. eigenvalues -- 0.57716 0.58124 0.59700 0.60343 0.60536 Alpha virt. eigenvalues -- 0.60678 0.60728 0.61505 0.64002 0.65752 Alpha virt. eigenvalues -- 0.66446 0.66769 0.68656 0.68768 0.71281 Alpha virt. eigenvalues -- 0.71961 0.75448 0.75463 0.75874 0.76047 Alpha virt. eigenvalues -- 0.76054 0.77957 0.78004 0.78163 0.80394 Alpha virt. eigenvalues -- 0.80555 0.81903 0.82023 0.82262 0.82477 Alpha virt. eigenvalues -- 0.83419 0.83703 0.84512 0.87884 0.88605 Alpha virt. eigenvalues -- 0.88745 0.89627 0.90227 0.91776 0.91837 Alpha virt. eigenvalues -- 0.91947 0.94857 0.95068 0.95674 0.96061 Alpha virt. eigenvalues -- 0.98487 1.02901 1.02964 1.03699 1.03886 Alpha virt. eigenvalues -- 1.05501 1.07851 1.09039 1.09096 1.09743 Alpha virt. eigenvalues -- 1.10297 1.12596 1.12995 1.15110 1.15218 Alpha virt. eigenvalues -- 1.17494 1.17887 1.21265 1.21394 1.26000 Alpha virt. eigenvalues -- 1.28478 1.29531 1.30847 1.32352 1.32795 Alpha virt. eigenvalues -- 1.34961 1.37264 1.38316 1.39138 1.40172 Alpha virt. eigenvalues -- 1.43826 1.45021 1.45106 1.46294 1.48203 Alpha virt. eigenvalues -- 1.50321 1.52781 1.54175 1.54493 1.55084 Alpha virt. eigenvalues -- 1.64636 1.66693 1.72809 1.74262 1.76882 Alpha virt. eigenvalues -- 1.78828 1.81454 1.81917 1.83251 1.86355 Alpha virt. eigenvalues -- 1.86839 1.88010 1.91290 1.92251 1.94190 Alpha virt. eigenvalues -- 1.94757 1.96427 1.99273 1.99490 2.01465 Alpha virt. eigenvalues -- 2.10294 2.11169 2.13683 2.13789 2.16436 Alpha virt. eigenvalues -- 2.19742 2.20001 2.23107 2.23284 2.23490 Alpha virt. eigenvalues -- 2.23984 2.28628 2.29315 2.31846 2.32052 Alpha virt. eigenvalues -- 2.34378 2.37103 2.37106 2.37714 2.38176 Alpha virt. eigenvalues -- 2.40848 2.45436 2.45449 2.47701 2.50318 Alpha virt. eigenvalues -- 2.55215 2.56272 2.61332 2.61675 2.70674 Alpha virt. eigenvalues -- 2.75015 2.79396 2.85926 2.87523 2.88550 Alpha virt. eigenvalues -- 2.94670 2.95949 3.01842 3.04497 3.08690 Alpha virt. eigenvalues -- 3.11047 3.96610 3.96667 3.98259 3.99917 Alpha virt. eigenvalues -- 4.08486 4.09158 4.11250 4.11325 4.13514 Alpha virt. eigenvalues -- 4.15824 4.16684 4.25312 4.31453 4.40280 Alpha virt. eigenvalues -- 4.42193 4.52128 4.56886 4.58124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238354 0.567199 0.325194 -0.056550 -0.049227 -0.049551 2 C 0.567199 4.855438 -0.100039 -0.026752 0.525339 0.360178 3 S 0.325194 -0.100039 15.324357 0.340531 -0.110521 0.008799 4 C -0.056550 -0.026752 0.340531 5.136383 0.537190 0.004834 5 C -0.049227 0.525339 -0.110521 0.537190 4.929474 -0.037133 6 H -0.049551 0.360178 0.008799 0.004834 -0.037133 0.577596 7 C 0.003126 0.007566 -0.063657 0.337844 -0.022118 -0.000140 8 C 0.000069 -0.000190 -0.002672 -0.022469 0.005076 0.000000 9 C -0.000001 0.000000 0.000172 0.007367 -0.000201 0.000000 10 S 0.000000 0.000000 -0.000002 -0.000073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 12 C 0.000000 0.000000 0.000001 -0.000093 0.000001 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000001 0.000002 0.002537 0.000105 0.000000 15 H -0.000013 0.000006 0.005314 -0.008258 0.000033 0.000000 16 H 0.005977 -0.043260 0.008621 -0.048194 0.363384 -0.002199 17 S -0.000009 0.000025 0.002971 -0.055937 -0.001989 0.000002 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 25 H 0.359509 -0.020359 -0.032143 0.001838 0.004288 -0.003640 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003126 0.000069 -0.000001 0.000000 0.000000 0.000000 2 C 0.007566 -0.000190 0.000000 0.000000 0.000000 0.000000 3 S -0.063657 -0.002672 0.000172 -0.000002 0.000000 0.000001 4 C 0.337844 -0.022469 0.007367 -0.000073 0.000002 -0.000093 5 C -0.022118 0.005076 -0.000201 0.000000 0.000000 0.000001 6 H -0.000140 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.163092 0.508040 -0.022585 0.005533 -0.000017 0.001400 8 C 0.508040 5.094316 0.426930 -0.064428 0.001400 0.015124 9 C -0.022585 0.426930 5.087890 0.308422 -0.039852 -0.037869 10 S 0.005533 -0.064428 0.308422 15.410535 0.323031 -0.119614 11 C -0.000017 0.001400 -0.039852 0.323031 5.163103 0.508034 12 C 0.001400 0.015124 -0.037869 -0.119614 0.508034 5.094325 13 C 0.000002 -0.000093 0.002537 -0.055929 0.337841 -0.022462 14 C -0.039852 -0.037868 0.518027 -0.097240 -0.022583 0.426933 15 H -0.043383 0.363508 -0.041862 -0.000190 0.000017 -0.000145 16 H -0.010427 0.000010 0.000012 0.000000 0.000000 0.000000 17 S 0.323034 -0.119615 -0.097242 0.014959 0.005534 -0.064437 18 C 0.000000 0.000001 0.000105 -0.001988 -0.022125 0.005075 19 C 0.000000 0.000000 -0.000001 0.000025 0.007565 -0.000190 20 C 0.000000 0.000000 0.000000 -0.000009 0.003126 0.000069 21 S 0.000000 0.000001 0.000002 0.002970 -0.063661 -0.002672 22 H 0.000000 0.000000 -0.000004 0.005539 -0.010425 0.000010 23 H 0.000000 0.000000 0.000000 0.000002 -0.000140 0.000000 24 H 0.000017 -0.000145 0.005114 0.006963 -0.043385 0.363508 25 H -0.000065 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000001 -0.000065 0.000001 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000013 0.005977 -0.000009 0.000000 2 C 0.000000 -0.000001 0.000006 -0.043260 0.000025 0.000000 3 S 0.000000 0.000002 0.005314 0.008621 0.002971 0.000000 4 C 0.000000 0.002537 -0.008258 -0.048194 -0.055937 0.000000 5 C 0.000000 0.000105 0.000033 0.363384 -0.001989 0.000000 6 H 0.000000 0.000000 0.000000 -0.002199 0.000002 0.000000 7 C 0.000002 -0.039852 -0.043383 -0.010427 0.323034 0.000000 8 C -0.000093 -0.037868 0.363508 0.000010 -0.119615 0.000001 9 C 0.002537 0.518027 -0.041862 0.000012 -0.097242 0.000105 10 S -0.055929 -0.097240 -0.000190 0.000000 0.014959 -0.001988 11 C 0.337841 -0.022583 0.000017 0.000000 0.005534 -0.022125 12 C -0.022462 0.426933 -0.000145 0.000000 -0.064437 0.005075 13 C 5.136389 0.007367 0.000001 0.000000 -0.000073 0.537188 14 C 0.007367 5.087865 0.005114 -0.000004 0.308428 -0.000201 15 H 0.000001 0.005114 0.551897 -0.000006 0.006963 0.000000 16 H 0.000000 -0.000004 -0.000006 0.569428 0.005541 0.000000 17 S -0.000073 0.308428 0.006963 0.005541 15.410542 0.000000 18 C 0.537188 -0.000201 0.000000 0.000000 0.000000 4.929471 19 C -0.026749 0.000000 0.000000 0.000000 0.000000 0.525337 20 C -0.056551 -0.000001 0.000000 0.000000 0.000000 -0.049226 21 S 0.340532 0.000172 0.000000 0.000000 -0.000002 -0.110520 22 H -0.048194 0.000012 0.000000 0.000000 0.000000 0.363387 23 H 0.004833 0.000000 0.000000 0.000000 0.000000 -0.037134 24 H -0.008259 -0.041863 0.000001 0.000000 -0.000190 0.000033 25 H 0.000000 0.000000 0.000000 -0.000096 0.000001 0.000000 26 H 0.001838 0.000000 0.000000 0.000000 0.000000 0.004288 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000017 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000145 9 C -0.000001 0.000000 0.000002 -0.000004 0.000000 0.005114 10 S 0.000025 -0.000009 0.002970 0.005539 0.000002 0.006963 11 C 0.007565 0.003126 -0.063661 -0.010425 -0.000140 -0.043385 12 C -0.000190 0.000069 -0.002672 0.000010 0.000000 0.363508 13 C -0.026749 -0.056551 0.340532 -0.048194 0.004833 -0.008259 14 C 0.000000 -0.000001 0.000172 0.000012 0.000000 -0.041863 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000190 18 C 0.525337 -0.049226 -0.110520 0.363387 -0.037134 0.000033 19 C 4.855440 0.567201 -0.100039 -0.043261 0.360179 0.000006 20 C 0.567201 5.238350 0.325194 0.005977 -0.049552 -0.000013 21 S -0.100039 0.325194 15.324355 0.008621 0.008799 0.005316 22 H -0.043261 0.005977 0.008621 0.569433 -0.002199 -0.000006 23 H 0.360179 -0.049552 0.008799 -0.002199 0.577596 0.000000 24 H 0.000006 -0.000013 0.005316 -0.000006 0.000000 0.551894 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.020359 0.359509 -0.032145 -0.000096 -0.003640 0.000000 25 26 1 C 0.359509 0.000000 2 C -0.020359 0.000000 3 S -0.032143 0.000000 4 C 0.001838 0.000000 5 C 0.004288 0.000000 6 H -0.003640 0.000000 7 C -0.000065 0.000000 8 C 0.000001 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000001 11 C 0.000000 -0.000065 12 C 0.000000 0.000001 13 C 0.000000 0.001838 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000096 0.000000 17 S 0.000001 0.000000 18 C 0.000000 0.004288 19 C 0.000000 -0.020359 20 C 0.000000 0.359509 21 S 0.000000 -0.032145 22 H 0.000000 -0.000096 23 H 0.000000 -0.003640 24 H 0.000000 0.000000 25 H 0.504216 0.000000 26 H 0.000000 0.504215 Mulliken charges: 1 1 C -0.344077 2 C -0.125149 3 S 0.293071 4 C -0.150200 5 C -0.143699 6 H 0.141254 7 C -0.147411 8 C -0.166996 9 C -0.116961 10 S 0.261492 11 C -0.147399 12 C -0.166998 13 C -0.150219 14 C -0.116949 15 H 0.161004 16 H 0.151214 17 S 0.261495 18 C -0.143690 19 C -0.125154 20 C -0.344075 21 S 0.293076 22 H 0.151208 23 H 0.141254 24 H 0.161009 25 H 0.186451 26 H 0.186452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157626 2 C 0.016105 3 S 0.293071 4 C -0.150200 5 C 0.007515 7 C -0.147411 8 C -0.005991 9 C -0.116961 10 S 0.261492 11 C -0.147399 12 C -0.005990 13 C -0.150219 14 C -0.116949 17 S 0.261495 18 C 0.007518 19 C 0.016099 20 C -0.157623 21 S 0.293076 Electronic spatial extent (au): = 9711.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0045 Tot= 0.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.9357 YY= -124.0403 ZZ= -136.9896 XY= -0.2280 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3862 YY= -3.7185 ZZ= -16.6677 XY= -0.2280 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0023 ZZZ= -0.0085 XYY= -0.0015 XXY= -0.0122 XXZ= 0.3129 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0162 XYZ= -0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9917.8911 YYYY= -1026.7444 ZZZZ= -155.3479 XXXY= 71.5365 XXXZ= 0.0000 YYYX= -20.4256 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2060.4506 XXZZ= -2230.5863 YYZZ= -215.0948 XXYZ= -0.0003 YYXZ= 0.0000 ZZXY= 12.8866 N-N= 1.620616304971D+03 E-N=-8.271695999247D+03 KE= 2.121336640324D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008984958 -0.053191604 0.007051788 2 6 -0.001749686 0.004363730 -0.000497930 3 16 0.014695038 0.089468373 -0.011848286 4 6 0.014680046 -0.056008748 0.006643747 5 6 -0.006723686 0.000756002 0.000119225 6 1 -0.001371587 -0.001820929 0.000279003 7 6 -0.001526583 0.062564059 -0.007930077 8 6 -0.010122217 -0.007658312 0.001302264 9 6 -0.022402353 -0.001138379 0.000901629 10 16 0.035213607 0.088377362 -0.012442649 11 6 0.001519546 -0.062564869 0.007906160 12 6 0.010129492 0.007654502 -0.001326591 13 6 -0.014661983 0.056022029 -0.006642935 14 6 0.022402361 0.001145376 -0.000886186 15 1 -0.001821021 0.000571513 -0.000009488 16 1 0.001027929 -0.001588248 0.000170516 17 16 -0.035218819 -0.088390606 0.012429882 18 6 0.006719057 -0.000771054 -0.000137786 19 6 0.001745469 -0.004361939 0.000497620 20 6 0.008997507 0.053184053 -0.007099768 21 16 -0.014715447 -0.089458951 0.011926374 22 1 -0.001028220 0.001591381 -0.000165221 23 1 0.001373195 0.001823653 -0.000277466 24 1 0.001822037 -0.000573762 0.000014201 25 1 0.004439525 0.005522617 -0.000840738 26 1 -0.004438248 -0.005517249 0.000862711 ------------------------------------------------------------------- Cartesian Forces: Max 0.089468373 RMS 0.027128637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050859460 RMS 0.014585979 Search for a local minimum. Step number 1 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01177 0.01177 0.01606 0.01620 0.01710 Eigenvalues --- 0.01710 0.01914 0.01914 0.01919 0.01920 Eigenvalues --- 0.01945 0.01966 0.01990 0.01990 0.01996 Eigenvalues --- 0.01996 0.02061 0.02121 0.02152 0.02152 Eigenvalues --- 0.02184 0.02184 0.02282 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22138 0.22138 0.23653 0.23749 Eigenvalues --- 0.23873 0.23873 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.35752 0.35752 Eigenvalues --- 0.35757 0.35774 0.35775 0.35786 0.35786 Eigenvalues --- 0.35817 0.35817 0.35868 0.35868 0.36853 Eigenvalues --- 0.38640 0.38641 0.39182 0.39182 0.39507 Eigenvalues --- 0.39628 0.41765 0.41765 0.42025 0.42746 Eigenvalues --- 0.43042 0.43106 0.43866 0.43866 0.45627 Eigenvalues --- 0.45628 0.46669 RFO step: Lambda=-7.63565952D-02 EMin= 1.17688827D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.04242004 RMS(Int)= 0.00065683 Iteration 2 RMS(Cart)= 0.00177645 RMS(Int)= 0.00026905 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00026905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64293 -0.00914 0.00000 -0.01332 -0.01344 2.62948 R2 3.13438 0.03672 0.00000 0.05139 0.05175 3.18613 R3 2.04369 -0.00159 0.00000 -0.00245 -0.00245 2.04124 R4 2.68864 -0.01260 0.00000 -0.01940 -0.01985 2.66880 R5 2.04418 0.00227 0.00000 0.00350 0.00350 2.04768 R6 3.13408 0.04180 0.00000 0.05982 0.06011 3.19419 R7 2.64153 0.00009 0.00000 0.00022 0.00000 2.64152 R8 2.77588 -0.01586 0.00000 -0.02447 -0.02447 2.75141 R9 2.04472 0.00186 0.00000 0.00287 0.00287 2.04759 R10 2.66815 -0.01084 0.00000 -0.01722 -0.01722 2.65093 R11 3.18145 0.03805 0.00000 0.05532 0.05570 3.23715 R12 2.67145 -0.00346 0.00000 -0.00594 -0.00631 2.66514 R13 2.04436 0.00115 0.00000 0.00177 0.00177 2.04613 R14 3.12009 0.05084 0.00000 0.07103 0.07120 3.19129 R15 2.60058 0.03263 0.00000 0.04147 0.04089 2.64146 R16 3.18148 0.03804 0.00000 0.05530 0.05568 3.23717 R17 2.66814 -0.01083 0.00000 -0.01721 -0.01720 2.65093 R18 2.77588 -0.01586 0.00000 -0.02447 -0.02447 2.75141 R19 2.67141 -0.00345 0.00000 -0.00591 -0.00629 2.66512 R20 2.04435 0.00115 0.00000 0.00178 0.00178 2.04613 R21 2.64155 0.00009 0.00000 0.00021 -0.00001 2.64153 R22 3.13408 0.04180 0.00000 0.05982 0.06011 3.19420 R23 3.12004 0.05086 0.00000 0.07105 0.07122 3.19125 R24 2.68865 -0.01261 0.00000 -0.01941 -0.01985 2.66880 R25 2.04471 0.00186 0.00000 0.00287 0.00287 2.04759 R26 2.64292 -0.00914 0.00000 -0.01332 -0.01344 2.62948 R27 2.04417 0.00227 0.00000 0.00351 0.00351 2.04768 R28 3.13436 0.03673 0.00000 0.05140 0.05176 3.18612 R29 2.04369 -0.00158 0.00000 -0.00245 -0.00245 2.04124 A1 1.86210 0.02569 0.00000 0.05535 0.05552 1.91762 A2 2.20704 -0.00573 0.00000 -0.00749 -0.00757 2.19946 A3 2.21405 -0.01995 0.00000 -0.04786 -0.04795 2.16610 A4 1.98302 -0.00294 0.00000 -0.01456 -0.01514 1.96788 A5 2.14993 0.00185 0.00000 0.00836 0.00866 2.15859 A6 2.15023 0.00109 0.00000 0.00620 0.00649 2.15672 A7 1.73749 -0.04168 0.00000 -0.07813 -0.07703 1.66046 A8 1.86730 0.01938 0.00000 0.04284 0.04284 1.91014 A9 2.20444 -0.01810 0.00000 -0.03872 -0.03873 2.16571 A10 2.21145 -0.00128 0.00000 -0.00411 -0.00411 2.20734 A11 1.97487 -0.00045 0.00000 -0.00549 -0.00618 1.96869 A12 2.14864 0.00064 0.00000 0.00394 0.00428 2.15292 A13 2.15968 -0.00020 0.00000 0.00155 0.00190 2.16157 A14 2.20608 -0.00507 0.00000 -0.00772 -0.00783 2.19826 A15 2.19982 -0.02362 0.00000 -0.04586 -0.04597 2.15385 A16 1.87728 0.02869 0.00000 0.05358 0.05380 1.93108 A17 1.93990 0.00370 0.00000 0.00148 0.00098 1.94088 A18 2.17701 -0.00341 0.00000 -0.00517 -0.00492 2.17208 A19 2.16628 -0.00029 0.00000 0.00369 0.00394 2.17022 A20 2.38869 -0.00601 0.00000 -0.01707 -0.01656 2.37213 A21 2.01825 -0.01126 0.00000 -0.02576 -0.02639 1.99186 A22 1.87625 0.01727 0.00000 0.04283 0.04295 1.91919 A23 1.71307 -0.03839 0.00000 -0.07211 -0.07133 1.64174 A24 1.87727 0.02869 0.00000 0.05358 0.05380 1.93107 A25 2.19992 -0.02364 0.00000 -0.04590 -0.04601 2.15391 A26 2.20599 -0.00505 0.00000 -0.00768 -0.00779 2.19820 A27 1.93991 0.00369 0.00000 0.00147 0.00098 1.94089 A28 2.17700 -0.00341 0.00000 -0.00517 -0.00492 2.17208 A29 2.16627 -0.00029 0.00000 0.00369 0.00394 2.17021 A30 2.21151 -0.00129 0.00000 -0.00413 -0.00413 2.20738 A31 2.20438 -0.01810 0.00000 -0.03871 -0.03871 2.16568 A32 1.86729 0.01938 0.00000 0.04284 0.04284 1.91013 A33 2.01828 -0.01126 0.00000 -0.02577 -0.02640 1.99188 A34 1.87628 0.01726 0.00000 0.04282 0.04294 1.91921 A35 2.38863 -0.00600 0.00000 -0.01705 -0.01653 2.37209 A36 1.71307 -0.03839 0.00000 -0.07212 -0.07133 1.64174 A37 1.97486 -0.00044 0.00000 -0.00549 -0.00617 1.96869 A38 2.15968 -0.00020 0.00000 0.00155 0.00189 2.16157 A39 2.14865 0.00064 0.00000 0.00394 0.00428 2.15293 A40 1.98303 -0.00294 0.00000 -0.01456 -0.01515 1.96788 A41 2.15024 0.00109 0.00000 0.00619 0.00649 2.15673 A42 2.14992 0.00185 0.00000 0.00837 0.00866 2.15858 A43 1.86210 0.02569 0.00000 0.05535 0.05552 1.91762 A44 2.20705 -0.00574 0.00000 -0.00749 -0.00758 2.19947 A45 2.21403 -0.01995 0.00000 -0.04785 -0.04794 2.16609 A46 1.73750 -0.04169 0.00000 -0.07814 -0.07704 1.66046 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D3 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14152 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -3.14144 0.00000 0.00000 -0.00002 -0.00002 -3.14146 D9 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D10 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14107 0.00001 0.00000 0.00008 0.00008 3.14114 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D15 -3.14106 -0.00001 0.00000 -0.00007 -0.00007 -3.14113 D16 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00033 D17 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D18 -3.14102 -0.00002 0.00000 -0.00012 -0.00012 -3.14114 D19 3.14074 0.00002 0.00000 0.00010 0.00010 3.14084 D20 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D21 -3.14073 -0.00001 0.00000 -0.00012 -0.00013 -3.14085 D22 0.00042 0.00000 0.00000 -0.00004 -0.00004 0.00038 D23 0.00019 -0.00001 0.00000 -0.00005 -0.00005 0.00014 D24 3.14134 0.00000 0.00000 0.00003 0.00003 3.14137 D25 3.14073 0.00002 0.00000 0.00014 0.00014 3.14087 D26 -0.00019 0.00001 0.00000 0.00006 0.00006 -0.00013 D27 3.14096 0.00001 0.00000 0.00009 0.00009 3.14105 D28 -0.00011 0.00001 0.00000 0.00004 0.00004 -0.00007 D29 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D30 -3.14126 0.00000 0.00000 -0.00005 -0.00005 -3.14131 D31 -3.14098 -0.00001 0.00000 -0.00008 -0.00008 -3.14106 D32 0.00011 -0.00001 0.00000 -0.00004 -0.00004 0.00008 D33 3.14121 0.00000 0.00000 0.00003 0.00003 3.14124 D34 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -3.14125 0.00000 0.00000 -0.00002 -0.00003 -3.14127 D37 -0.00018 0.00001 0.00000 0.00006 0.00005 -0.00013 D38 3.14073 0.00002 0.00000 0.00014 0.00014 3.14088 D39 0.00020 -0.00001 0.00000 -0.00005 -0.00006 0.00014 D40 3.14135 0.00000 0.00000 0.00003 0.00003 3.14138 D41 -3.14072 -0.00001 0.00000 -0.00012 -0.00013 -3.14084 D42 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D43 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D44 -3.14103 -0.00002 0.00000 -0.00012 -0.00011 -3.14114 D45 3.14075 0.00002 0.00000 0.00010 0.00010 3.14085 D46 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D47 -0.00013 0.00001 0.00000 0.00004 0.00004 -0.00009 D48 3.14097 0.00001 0.00000 0.00009 0.00009 3.14106 D49 -3.14128 0.00000 0.00000 -0.00004 -0.00005 -3.14133 D50 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00018 D51 -3.14106 -0.00001 0.00000 -0.00007 -0.00007 -3.14113 D52 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 3.14143 0.00000 0.00000 0.00003 0.00003 3.14145 D55 3.14107 0.00001 0.00000 0.00008 0.00008 3.14115 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D57 0.00013 -0.00001 0.00000 -0.00004 -0.00004 0.00009 D58 -3.14100 -0.00001 0.00000 -0.00007 -0.00007 -3.14107 D59 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D60 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D61 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D62 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D63 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D64 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D65 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14151 Item Value Threshold Converged? Maximum Force 0.050859 0.000450 NO RMS Force 0.014586 0.000300 NO Maximum Displacement 0.156862 0.001800 NO RMS Displacement 0.043821 0.001200 NO Predicted change in Energy=-3.746176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.160177 0.426984 0.184468 2 6 0 -5.922463 -0.934004 0.349923 3 16 0 -4.696579 1.250081 0.032509 4 6 0 -3.731183 -0.129868 0.176885 5 6 0 -4.546598 -1.252557 0.346031 6 1 0 -6.707815 -1.671034 0.468957 7 6 0 -2.276091 -0.116554 0.127668 8 6 0 -1.468174 1.017400 -0.043520 9 6 0 -0.100373 0.673667 -0.045274 10 16 0 1.359768 1.507782 -0.200642 11 6 0 2.321357 0.097755 -0.053475 12 6 0 1.513433 -1.036107 0.118272 13 6 0 3.776371 0.110658 -0.104982 14 6 0 0.145664 -0.692292 0.120475 15 1 0 -1.844733 2.025912 -0.159663 16 1 0 -4.168327 -2.261274 0.462018 17 16 0 -1.314462 -1.526491 0.275337 18 6 0 4.591849 1.232969 -0.276360 19 6 0 5.967573 0.913854 -0.283324 20 6 0 6.205118 -0.447174 -0.117965 21 16 0 4.741549 -1.269630 0.037629 22 1 0 4.213706 2.241767 -0.392050 23 1 0 6.752944 1.650504 -0.404553 24 1 0 1.889950 -2.044696 0.233863 25 1 0 -7.129062 0.903621 0.155051 26 1 0 7.173865 -0.924222 -0.090749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391463 0.000000 3 S 1.686030 2.524632 0.000000 4 C 2.492018 2.340573 1.690294 0.000000 5 C 2.334651 1.412266 2.526655 1.397835 0.000000 6 H 2.186898 1.083587 3.573299 3.364645 2.204788 7 C 3.922344 3.743481 2.781278 1.455985 2.548213 8 C 4.734496 4.878879 3.237672 2.546765 3.844626 9 C 6.069173 6.052893 4.632863 3.725293 4.861314 10 S 7.606970 7.700410 6.066309 5.361176 6.542437 11 C 8.491255 8.317921 7.112431 6.061197 7.010831 12 C 7.812125 7.440203 6.618025 5.322658 6.068171 13 C 9.945795 9.765533 8.550326 7.516693 8.445921 14 C 6.404725 6.077272 5.218033 3.917836 4.730972 15 H 4.614981 5.064451 2.961735 2.884328 4.278336 16 H 3.357266 2.202546 3.576751 2.194376 1.083537 17 S 5.225445 4.646534 4.382583 2.792989 3.244494 18 C 10.792035 10.753546 9.293578 8.446041 9.490860 19 C 12.146530 12.049420 10.674125 9.765603 10.753475 20 C 12.399844 12.146363 11.034052 9.945737 10.791817 21 S 11.033934 10.673862 9.768687 8.550184 9.293282 22 H 10.547192 10.647909 8.975349 8.310812 9.460338 23 H 12.984323 12.958197 11.464857 10.650104 11.690628 24 H 8.421174 7.891825 7.367392 5.938597 6.486078 25 H 1.080179 2.206971 2.460086 3.551642 3.369673 26 H 13.405154 13.103743 12.068564 10.937216 11.733193 6 7 8 9 10 6 H 0.000000 7 C 4.708828 0.000000 8 C 5.911357 1.402813 0.000000 9 C 7.029961 2.321230 1.410332 0.000000 10 S 8.697075 3.995713 2.874442 1.688756 0.000000 11 C 9.215611 4.606003 3.899537 2.489280 1.713035 12 C 8.253182 3.899507 3.623954 2.356787 2.568403 13 C 10.649976 6.061192 5.322708 3.917868 2.793042 14 C 6.931778 2.489261 2.356781 1.397803 2.533277 15 H 6.141021 2.204266 1.082765 2.210077 3.246376 16 H 2.607188 2.879614 4.277394 5.041773 6.723447 17 S 5.398762 1.713027 2.568400 2.533279 4.072453 18 C 11.690642 7.010923 6.068325 4.731085 3.244627 19 C 12.958126 8.317971 7.440334 6.077362 4.646661 20 C 12.984072 8.491204 7.812165 6.404747 5.225525 21 S 11.464515 7.112311 6.617987 5.217996 4.382606 22 H 11.633184 6.924540 5.822741 4.603311 2.953022 23 H 13.892000 9.215705 8.253360 6.931901 5.398917 24 H 8.609091 4.591830 4.553061 3.380650 3.618009 25 H 2.627706 4.959116 5.665512 7.035303 8.517732 26 H 13.913016 9.486922 8.857594 7.447808 6.303209 11 12 13 14 15 11 C 0.000000 12 C 1.402812 0.000000 13 C 1.455983 2.546724 0.000000 14 C 2.321222 1.410321 3.725264 0.000000 15 H 4.591880 4.553073 5.938686 3.380649 0.000000 16 H 6.924359 5.822507 8.310582 4.603137 4.915846 17 S 3.995682 2.874393 5.361108 1.688739 3.618007 18 C 2.548239 3.844617 1.397840 4.861344 6.486290 19 C 3.743493 4.878831 2.340576 6.052882 7.892027 20 C 3.922334 4.734401 2.492018 6.069095 8.421281 21 S 2.781254 3.237557 1.690296 4.632747 7.367403 22 H 2.879654 4.277425 2.194379 5.041860 6.066735 23 H 4.708848 5.911320 3.364648 7.029972 8.609352 24 H 2.204262 1.082764 2.884259 2.210064 5.538281 25 H 9.487008 8.857574 10.937316 7.447803 5.411351 26 H 4.959099 5.665395 3.551639 7.035198 9.489106 16 17 18 19 20 16 H 0.000000 17 S 2.952846 0.000000 18 C 9.460212 6.542438 0.000000 19 C 10.647696 7.700352 1.412268 0.000000 20 C 10.546833 7.606819 2.334653 1.391463 0.000000 21 S 8.974930 6.066116 2.526657 2.524627 1.686023 22 H 9.553287 6.723527 1.083536 2.202549 3.357268 23 H 11.633018 8.697045 2.204791 1.083585 2.186893 24 H 6.066438 3.246307 4.278279 5.064337 4.614816 25 H 4.344738 6.303133 11.733471 13.103974 13.405205 26 H 11.434097 8.517537 3.369678 2.206977 1.080179 21 22 23 24 25 21 S 0.000000 22 H 3.576751 0.000000 23 H 3.573291 2.607197 0.000000 24 H 2.961563 4.915829 6.140911 0.000000 25 H 12.068481 11.434524 13.913342 9.489012 0.000000 26 H 2.460070 4.344744 2.627709 5.411155 14.421343 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.186848 0.402686 0.002578 2 6 0 5.946424 -0.967849 0.002525 3 16 0 4.724081 1.241142 0.000735 4 6 0 3.755573 -0.144168 -0.000167 5 6 0 4.569261 -1.280765 0.000966 6 1 0 6.730765 -1.715491 0.003640 7 6 0 2.299757 -0.122001 -0.001328 8 6 0 1.493565 1.026015 -0.001610 9 6 0 0.124379 0.687836 -0.001841 10 16 0 -1.334977 1.537647 -0.001582 11 6 0 -2.299771 0.122139 -0.001327 12 6 0 -1.493553 -1.025856 -0.001611 13 6 0 -3.755587 0.144187 -0.000163 14 6 0 -0.124384 -0.687653 -0.001835 15 1 0 1.872232 2.040407 -0.001328 16 1 0 4.188876 -2.295339 0.000806 17 16 0 1.334940 -1.537482 -0.001584 18 6 0 -4.569412 1.280692 0.000963 19 6 0 -5.946538 0.967607 0.002525 20 6 0 -6.186796 -0.402957 0.002577 21 16 0 -4.723937 -1.241236 0.000735 22 1 0 -4.189146 2.295309 0.000813 23 1 0 -6.730973 1.715149 0.003633 24 1 0 -1.872197 -2.040255 -0.001334 25 1 0 7.157125 0.877394 0.003696 26 1 0 -7.157010 -0.877793 0.003698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3325137 0.1106879 0.1021986 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1617.6329644637 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.74D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-9233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000949 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.01590922 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011720471 -0.034476010 0.004762794 2 6 -0.004990542 0.010505163 -0.001174447 3 16 0.005364346 0.044815846 -0.005870663 4 6 0.010930152 -0.040799484 0.004831494 5 6 0.002844158 0.006008470 -0.000854735 6 1 -0.000997064 0.000189277 0.000010779 7 6 -0.004854198 0.042721270 -0.005290889 8 6 -0.006264040 -0.009635541 0.001432214 9 6 -0.014728503 -0.011703757 0.001986915 10 16 0.015169953 0.042155056 -0.005876761 11 6 0.004849206 -0.042725043 0.005267953 12 6 0.006267499 0.009636009 -0.001442371 13 6 -0.010921852 0.040806070 -0.004830643 14 6 0.014730161 0.011706070 -0.001978581 15 1 -0.001890527 -0.000127712 0.000081613 16 1 0.001441963 -0.000152282 -0.000026151 17 16 -0.015172426 -0.042160224 0.005878061 18 6 -0.002847585 -0.006011394 0.000865367 19 6 0.004988334 -0.010505862 0.001168810 20 6 0.011725123 0.034469370 -0.004803880 21 16 -0.005370732 -0.044811949 0.005904602 22 1 -0.001442108 0.000154249 0.000031742 23 1 0.000997476 -0.000187846 -0.000008285 24 1 0.001890832 0.000127161 -0.000077625 25 1 0.001932172 0.004726013 -0.000660153 26 1 -0.001931328 -0.004722920 0.000672842 ------------------------------------------------------------------- Cartesian Forces: Max 0.044815846 RMS 0.015895131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026565235 RMS 0.007038422 Search for a local minimum. Step number 2 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.62D-02 DEPred=-3.75D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9985D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.01177 0.01620 0.01633 0.01723 Eigenvalues --- 0.01723 0.01914 0.01914 0.01919 0.01920 Eigenvalues --- 0.01943 0.01963 0.01990 0.01990 0.02000 Eigenvalues --- 0.02000 0.02068 0.02127 0.02150 0.02150 Eigenvalues --- 0.02181 0.02181 0.02285 0.15707 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.22135 0.22188 0.23511 0.23730 Eigenvalues --- 0.23842 0.23893 0.24360 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30391 0.31020 0.35752 Eigenvalues --- 0.35753 0.35774 0.35775 0.35786 0.35787 Eigenvalues --- 0.35817 0.35818 0.35868 0.36129 0.36541 Eigenvalues --- 0.36916 0.38877 0.38964 0.39021 0.39250 Eigenvalues --- 0.39549 0.41757 0.42023 0.42455 0.42751 Eigenvalues --- 0.43111 0.43113 0.43879 0.43883 0.45644 Eigenvalues --- 0.45992 0.51829 RFO step: Lambda=-1.08594351D-02 EMin= 1.17688827D-02 Quartic linear search produced a step of 0.77757. Iteration 1 RMS(Cart)= 0.02029017 RMS(Int)= 0.00058135 Iteration 2 RMS(Cart)= 0.00149150 RMS(Int)= 0.00039654 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00039654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62948 -0.01127 -0.01045 -0.03125 -0.04189 2.58760 R2 3.18613 0.02121 0.04024 0.03516 0.07593 3.26207 R3 2.04124 0.00037 -0.00190 0.00446 0.00255 2.04379 R4 2.66880 0.00226 -0.01543 0.02637 0.01027 2.67906 R5 2.04768 0.00060 0.00272 -0.00097 0.00176 2.04944 R6 3.19419 0.02593 0.04674 0.04803 0.09520 3.28939 R7 2.64152 -0.00590 0.00000 -0.02237 -0.02270 2.61882 R8 2.75141 -0.00468 -0.01903 0.00430 -0.01473 2.73668 R9 2.04759 0.00064 0.00223 -0.00004 0.00219 2.04978 R10 2.65093 -0.01053 -0.01339 -0.02712 -0.04059 2.61035 R11 3.23715 0.02300 0.04331 0.04444 0.08823 3.32538 R12 2.66514 0.00300 -0.00491 0.01574 0.01028 2.67542 R13 2.04613 0.00053 0.00138 0.00061 0.00199 2.04812 R14 3.19129 0.02656 0.05536 0.03613 0.09178 3.28307 R15 2.64146 0.00534 0.03179 -0.02197 0.00914 2.65060 R16 3.23717 0.02299 0.04330 0.04443 0.08821 3.32538 R17 2.65093 -0.01053 -0.01338 -0.02712 -0.04057 2.61036 R18 2.75141 -0.00468 -0.01903 0.00430 -0.01473 2.73668 R19 2.66512 0.00301 -0.00489 0.01574 0.01031 2.67543 R20 2.04613 0.00053 0.00138 0.00061 0.00199 2.04812 R21 2.64153 -0.00591 -0.00001 -0.02237 -0.02272 2.61882 R22 3.19420 0.02593 0.04674 0.04803 0.09520 3.28940 R23 3.19125 0.02657 0.05538 0.03614 0.09181 3.28306 R24 2.66880 0.00226 -0.01544 0.02637 0.01026 2.67906 R25 2.04759 0.00064 0.00223 -0.00004 0.00219 2.04978 R26 2.62948 -0.01127 -0.01045 -0.03125 -0.04189 2.58760 R27 2.04768 0.00060 0.00273 -0.00097 0.00176 2.04944 R28 3.18612 0.02122 0.04025 0.03517 0.07595 3.26207 R29 2.04124 0.00037 -0.00190 0.00446 0.00255 2.04379 A1 1.91762 0.00798 0.04317 -0.00944 0.03396 1.95158 A2 2.19946 0.00125 -0.00589 0.03322 0.02722 2.22668 A3 2.16610 -0.00923 -0.03728 -0.02378 -0.06117 2.10493 A4 1.96788 0.00085 -0.01178 0.01023 -0.00243 1.96545 A5 2.15859 -0.00126 0.00673 -0.01522 -0.00804 2.15054 A6 2.15672 0.00042 0.00505 0.00499 0.01048 2.16720 A7 1.66046 -0.01476 -0.05990 0.00317 -0.05505 1.60541 A8 1.91014 0.00374 0.03331 -0.01948 0.01382 1.92395 A9 2.16571 -0.00771 -0.03011 -0.00983 -0.03994 2.12577 A10 2.20734 0.00396 -0.00320 0.02931 0.02612 2.23346 A11 1.96869 0.00220 -0.00480 0.01553 0.00971 1.97839 A12 2.15292 0.00023 0.00333 0.00452 0.00836 2.16128 A13 2.16157 -0.00243 0.00147 -0.02005 -0.01806 2.14351 A14 2.19826 0.00331 -0.00609 0.03495 0.02877 2.22703 A15 2.15385 -0.01064 -0.03575 -0.01559 -0.05143 2.10243 A16 1.93108 0.00733 0.04183 -0.01937 0.02266 1.95373 A17 1.94088 0.00386 0.00077 0.01583 0.01582 1.95671 A18 2.17208 -0.00379 -0.00383 -0.02158 -0.02502 2.14707 A19 2.17022 -0.00007 0.00306 0.00575 0.00920 2.17941 A20 2.37213 -0.00182 -0.01288 0.00325 -0.00900 2.36313 A21 1.99186 -0.00121 -0.02052 0.01571 -0.00571 1.98615 A22 1.91919 0.00303 0.03339 -0.01896 0.01470 1.93390 A23 1.64174 -0.01301 -0.05546 0.00680 -0.04745 1.59429 A24 1.93107 0.00733 0.04184 -0.01936 0.02266 1.95373 A25 2.15391 -0.01066 -0.03578 -0.01563 -0.05150 2.10241 A26 2.19820 0.00332 -0.00606 0.03499 0.02884 2.22704 A27 1.94089 0.00386 0.00076 0.01583 0.01582 1.95670 A28 2.17208 -0.00379 -0.00383 -0.02158 -0.02501 2.14707 A29 2.17021 -0.00007 0.00306 0.00575 0.00920 2.17941 A30 2.20738 0.00396 -0.00321 0.02929 0.02608 2.23345 A31 2.16568 -0.00770 -0.03010 -0.00980 -0.03990 2.12578 A32 1.91013 0.00374 0.03331 -0.01948 0.01382 1.92395 A33 1.99188 -0.00121 -0.02053 0.01570 -0.00573 1.98615 A34 1.91921 0.00302 0.03339 -0.01897 0.01468 1.93390 A35 2.37209 -0.00181 -0.01286 0.00327 -0.00896 2.36313 A36 1.64174 -0.01301 -0.05547 0.00680 -0.04745 1.59429 A37 1.96869 0.00220 -0.00480 0.01553 0.00971 1.97840 A38 2.16157 -0.00243 0.00147 -0.02005 -0.01807 2.14350 A39 2.15293 0.00023 0.00333 0.00452 0.00836 2.16128 A40 1.96788 0.00085 -0.01178 0.01023 -0.00243 1.96544 A41 2.15673 0.00042 0.00504 0.00499 0.01047 2.16720 A42 2.15858 -0.00126 0.00673 -0.01521 -0.00804 2.15054 A43 1.91762 0.00797 0.04317 -0.00944 0.03396 1.95158 A44 2.19947 0.00125 -0.00589 0.03321 0.02721 2.22668 A45 2.16609 -0.00922 -0.03728 -0.02377 -0.06116 2.10493 A46 1.66046 -0.01476 -0.05990 0.00317 -0.05505 1.60541 D1 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D2 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D3 3.14152 0.00000 0.00002 0.00009 0.00010 -3.14156 D4 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14152 0.00000 -0.00002 -0.00009 -0.00010 3.14156 D7 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D8 -3.14146 0.00000 -0.00002 -0.00012 -0.00014 3.14158 D9 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14157 D10 0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00001 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 3.14114 0.00001 0.00006 0.00033 0.00038 3.14153 D13 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D14 3.14146 0.00000 0.00002 0.00013 0.00015 -3.14158 D15 -3.14113 -0.00001 -0.00005 -0.00034 -0.00040 -3.14153 D16 0.00033 0.00000 -0.00003 -0.00021 -0.00025 0.00008 D17 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D18 -3.14114 -0.00001 -0.00009 -0.00049 -0.00057 3.14148 D19 3.14084 0.00001 0.00008 0.00038 0.00045 3.14130 D20 -0.00007 0.00000 -0.00001 -0.00010 -0.00011 -0.00018 D21 -3.14085 -0.00001 -0.00010 -0.00060 -0.00072 -3.14157 D22 0.00038 0.00000 -0.00003 -0.00025 -0.00030 0.00009 D23 0.00014 -0.00001 -0.00004 -0.00017 -0.00021 -0.00008 D24 3.14137 0.00000 0.00003 0.00018 0.00020 3.14158 D25 3.14087 0.00002 0.00011 0.00059 0.00068 3.14156 D26 -0.00013 0.00001 0.00004 0.00015 0.00019 0.00006 D27 3.14105 0.00001 0.00007 0.00033 0.00041 3.14146 D28 -0.00007 0.00000 0.00003 0.00011 0.00013 0.00006 D29 -0.00019 0.00000 0.00001 -0.00001 -0.00001 -0.00020 D30 -3.14131 -0.00001 -0.00004 -0.00023 -0.00028 3.14159 D31 -3.14106 -0.00001 -0.00006 -0.00031 -0.00037 -3.14143 D32 0.00008 0.00000 -0.00003 -0.00008 -0.00010 -0.00003 D33 3.14124 0.00000 0.00002 0.00016 0.00019 3.14143 D34 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D35 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D36 -3.14127 0.00000 -0.00002 -0.00017 -0.00019 -3.14146 D37 -0.00013 0.00001 0.00004 0.00015 0.00019 0.00006 D38 3.14088 0.00002 0.00011 0.00059 0.00068 3.14156 D39 0.00014 -0.00001 -0.00004 -0.00018 -0.00022 -0.00008 D40 3.14138 0.00000 0.00003 0.00017 0.00020 3.14158 D41 -3.14084 -0.00001 -0.00010 -0.00061 -0.00072 -3.14157 D42 0.00039 0.00000 -0.00003 -0.00026 -0.00031 0.00009 D43 -0.00006 0.00000 -0.00002 -0.00011 -0.00012 -0.00018 D44 -3.14114 -0.00001 -0.00009 -0.00048 -0.00056 3.14148 D45 3.14085 0.00001 0.00008 0.00038 0.00045 3.14130 D46 -0.00023 0.00000 0.00000 0.00000 0.00001 -0.00022 D47 -0.00009 0.00000 0.00003 0.00012 0.00015 0.00006 D48 3.14106 0.00001 0.00007 0.00033 0.00040 3.14146 D49 -3.14133 0.00000 -0.00004 -0.00022 -0.00027 3.14159 D50 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00020 D51 -3.14113 -0.00001 -0.00006 -0.00034 -0.00040 -3.14153 D52 0.00031 0.00000 -0.00003 -0.00020 -0.00023 0.00007 D53 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D54 3.14145 0.00000 0.00002 0.00013 0.00015 -3.14158 D55 3.14115 0.00001 0.00006 0.00033 0.00038 3.14153 D56 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00009 0.00000 -0.00003 -0.00009 -0.00011 -0.00002 D58 -3.14107 -0.00001 -0.00006 -0.00030 -0.00036 -3.14143 D59 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 D60 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D61 -3.14145 0.00000 -0.00002 -0.00012 -0.00014 3.14159 D62 0.00007 0.00000 -0.00001 -0.00005 -0.00005 0.00001 D63 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D64 3.14152 0.00000 0.00002 0.00008 0.00010 -3.14156 D65 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D66 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D67 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D68 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 Item Value Threshold Converged? Maximum Force 0.026565 0.000450 NO RMS Force 0.007038 0.000300 NO Maximum Displacement 0.096129 0.001800 NO RMS Displacement 0.020297 0.001200 NO Predicted change in Energy=-1.308657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.162314 0.403652 0.189459 2 6 0 -5.926390 -0.935351 0.351892 3 16 0 -4.695129 1.298476 0.026763 4 6 0 -3.729174 -0.141691 0.177717 5 6 0 -4.544048 -1.249943 0.345821 6 1 0 -6.717263 -1.667750 0.471419 7 6 0 -2.282598 -0.099371 0.124042 8 6 0 -1.477570 1.010447 -0.044257 9 6 0 -0.102008 0.675436 -0.047511 10 16 0 1.385664 1.557928 -0.209810 11 6 0 2.327782 0.079940 -0.053076 12 6 0 1.522753 -1.029882 0.115229 13 6 0 3.774348 0.122248 -0.106995 14 6 0 0.147196 -0.694844 0.118690 15 1 0 -1.871273 2.013699 -0.158889 16 1 0 -4.152938 -2.255136 0.460634 17 16 0 -1.340480 -1.577360 0.280777 18 6 0 4.589176 1.230432 -0.275743 19 6 0 5.971516 0.915846 -0.282041 20 6 0 6.207486 -0.423096 -0.119163 21 16 0 4.740348 -1.317859 0.044276 22 1 0 4.198029 2.235582 -0.390825 23 1 0 6.762358 1.648208 -0.402011 24 1 0 1.916454 -2.033139 0.229830 25 1 0 -7.119784 0.905588 0.157569 26 1 0 7.164968 -0.925009 -0.087268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369297 0.000000 3 S 1.726213 2.571322 0.000000 4 C 2.493533 2.342646 1.740672 0.000000 5 C 2.318967 1.417700 2.572754 1.385821 0.000000 6 H 2.162910 1.084516 3.617353 3.368055 2.216574 7 C 3.912736 3.745396 2.789936 1.448189 2.546990 8 C 4.729656 4.871864 3.231206 2.538979 3.829466 9 C 6.071024 6.056202 4.635781 3.724884 4.857316 10 S 7.646159 7.745843 6.090922 5.403744 6.584402 11 C 8.499726 8.326233 7.128288 6.065402 7.010689 12 C 7.817978 7.453501 6.640116 5.326868 6.075169 13 C 9.945065 9.769002 8.551810 7.513559 8.442966 14 C 6.404812 6.082817 5.237355 3.916083 4.729428 15 H 4.596371 5.040016 2.918933 2.865450 4.248507 16 H 3.343693 2.213321 3.620826 2.173998 1.084695 17 S 5.213715 4.631177 4.425904 2.788839 3.220913 18 C 10.793262 10.754611 9.289481 8.442943 9.484428 19 C 12.153785 12.057735 10.677972 9.768989 10.754624 20 C 12.401238 12.153815 11.038665 9.945075 10.793302 21 S 11.038691 10.678025 9.791514 8.551840 9.289540 22 H 10.537049 10.635333 8.952140 8.295493 9.440098 23 H 12.997919 12.971023 11.470840 10.658895 11.695868 24 H 8.438369 7.920242 7.406344 5.954276 6.508836 25 H 1.081529 2.202500 2.459761 3.548723 3.363951 26 H 13.396207 13.098725 12.067261 10.925480 11.721527 6 7 8 9 10 6 H 0.000000 7 C 4.716644 0.000000 8 C 5.907033 1.381337 0.000000 9 C 7.037145 2.320503 1.415774 0.000000 10 S 8.747942 4.039090 2.919804 1.737326 0.000000 11 C 9.227261 4.617265 3.917477 2.501704 1.759716 12 C 8.272340 3.917477 3.631848 2.361026 2.611743 13 C 10.658919 6.065402 5.326864 3.916081 2.788827 14 C 6.942028 2.501703 2.361024 1.402638 2.591659 15 H 6.118330 2.171244 1.083816 2.221183 3.289067 16 H 2.630761 2.873811 4.251652 5.025585 6.757593 17 S 5.380920 1.759717 2.611740 2.591656 4.183607 18 C 11.695865 7.010669 6.075145 4.729409 3.220883 19 C 12.971036 8.326222 7.453481 6.082803 4.631147 20 C 12.997964 8.499734 7.817975 6.404812 5.213696 21 S 11.470907 7.128313 6.640132 5.237371 4.425902 22 H 11.624245 6.907650 5.816656 4.587182 2.898513 23 H 13.908940 9.227242 8.272311 6.942007 5.380885 24 H 8.644822 4.624142 4.567049 3.389319 3.656607 25 H 2.623470 4.940590 5.646796 7.024543 8.538335 26 H 13.913307 9.485928 8.856709 7.441232 6.291290 11 12 13 14 15 11 C 0.000000 12 C 1.381341 0.000000 13 C 1.448189 2.538989 0.000000 14 C 2.320507 1.415775 3.724890 0.000000 15 H 4.624142 4.567050 5.954269 3.389318 0.000000 16 H 6.907692 5.816702 8.295542 4.587220 4.879832 17 S 4.039090 2.919802 5.403749 1.737322 3.656604 18 C 2.546981 3.829468 1.385818 4.857309 6.508807 19 C 3.745392 4.871876 2.342645 6.056205 7.920214 20 C 3.912737 4.729678 2.493533 6.071041 8.438358 21 S 2.789945 3.231235 1.740674 4.635809 7.406355 22 H 2.873794 4.251641 2.173993 5.025560 6.077784 23 H 4.716639 5.907043 3.368054 7.037143 8.644783 24 H 2.171250 1.083816 2.865469 2.221184 5.556517 25 H 9.485914 8.856708 10.925462 7.441229 5.373539 26 H 4.940593 5.646821 3.548723 7.024565 9.502357 16 17 18 19 20 16 H 0.000000 17 S 2.898559 0.000000 18 C 9.440126 6.584393 0.000000 19 C 10.635378 7.745846 1.417699 0.000000 20 C 10.537121 7.646180 2.318965 1.369297 0.000000 21 S 8.952227 6.090956 2.572752 2.571322 1.726212 22 H 9.519989 6.757564 1.084696 2.213322 3.343693 23 H 11.624282 8.747941 2.216574 1.084517 2.162911 24 H 6.077834 3.289065 4.248522 5.040045 4.596410 25 H 4.345596 6.291308 11.721477 13.098683 13.396197 26 H 11.408962 8.538364 3.363949 2.202500 1.081529 21 22 23 24 25 21 S 0.000000 22 H 3.620824 0.000000 23 H 3.617354 2.630763 0.000000 24 H 2.918978 4.879834 6.118359 0.000000 25 H 12.067281 11.408879 13.913248 9.502365 0.000000 26 H 2.459760 4.345596 2.623471 5.373583 14.403651 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.189408 0.372660 0.000217 2 6 0 5.949440 -0.975446 0.000443 3 16 0 4.724065 1.285118 -0.000159 4 6 0 3.753382 -0.159775 0.000003 5 6 0 4.565445 -1.282741 0.000329 6 1 0 6.738590 -1.719367 0.000668 7 6 0 2.306162 -0.106819 -0.000118 8 6 0 1.503944 1.017697 -0.000120 9 6 0 0.126672 0.689771 -0.000225 10 16 0 -1.359222 1.590004 -0.000116 11 6 0 -2.306159 0.106795 -0.000117 12 6 0 -1.503940 -1.017726 -0.000120 13 6 0 -3.753378 0.159769 0.000005 14 6 0 -0.126666 -0.689799 -0.000225 15 1 0 1.900786 2.026247 -0.000104 16 1 0 4.171186 -2.293248 0.000464 17 16 0 1.359224 -1.590030 -0.000120 18 6 0 -4.565416 1.282751 0.000329 19 6 0 -5.949418 0.975489 0.000439 20 6 0 -6.189416 -0.372612 0.000214 21 16 0 -4.724094 -1.285104 -0.000156 22 1 0 -4.171130 2.293248 0.000467 23 1 0 -6.738550 1.719429 0.000659 24 1 0 -1.900782 -2.026277 -0.000105 25 1 0 7.148855 0.871825 0.000213 26 1 0 -7.148875 -0.871755 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2751080 0.1105441 0.1017252 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1606.5133782852 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.41D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-9233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000335 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03099744 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005297384 -0.002999332 0.000559446 2 6 -0.001907318 0.001537648 -0.000130859 3 16 -0.000567538 0.006720545 -0.000835538 4 6 0.002658945 -0.011105378 0.001321883 5 6 0.004040837 0.002451024 -0.000443566 6 1 0.000332130 -0.000232265 0.000017781 7 6 -0.004080055 0.007151452 -0.000781287 8 6 0.001429047 -0.000004362 -0.000038277 9 6 -0.003213462 -0.008900424 0.001235259 10 16 -0.000695736 0.005210268 -0.000635622 11 6 0.004077620 -0.007156153 0.000767896 12 6 -0.001426784 0.000009655 0.000055625 13 6 -0.002660130 0.011101293 -0.001328728 14 6 0.003215830 0.008899866 -0.001247060 15 1 0.000115505 0.000236390 -0.000035215 16 1 -0.000133636 -0.000123361 0.000018754 17 16 0.000693258 -0.005209881 0.000645054 18 6 -0.004039932 -0.002447411 0.000450684 19 6 0.001908134 -0.001537500 0.000133252 20 6 0.005297935 0.002999668 -0.000559389 21 16 0.000566420 -0.006719819 0.000838627 22 1 0.000134227 0.000122780 -0.000021338 23 1 -0.000332446 0.000231745 -0.000019225 24 1 -0.000115334 -0.000236402 0.000032714 25 1 0.000569362 0.001280407 -0.000182630 26 1 -0.000569493 -0.001280450 0.000181760 ------------------------------------------------------------------- Cartesian Forces: Max 0.011105378 RMS 0.003343808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006308492 RMS 0.001472780 Search for a local minimum. Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.51D-02 DEPred=-1.31D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9303D-01 Trust test= 1.15D+00 RLast= 3.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.01177 0.01628 0.01641 0.01728 Eigenvalues --- 0.01729 0.01912 0.01912 0.01919 0.01919 Eigenvalues --- 0.01941 0.01959 0.01987 0.01987 0.02001 Eigenvalues --- 0.02001 0.02070 0.02129 0.02146 0.02146 Eigenvalues --- 0.02179 0.02179 0.02286 0.15085 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16073 0.21115 0.22130 0.22335 0.23653 Eigenvalues --- 0.23702 0.23800 0.24335 0.25000 0.25000 Eigenvalues --- 0.25000 0.25004 0.28242 0.31034 0.35752 Eigenvalues --- 0.35753 0.35774 0.35775 0.35786 0.35787 Eigenvalues --- 0.35817 0.35821 0.35868 0.36159 0.36950 Eigenvalues --- 0.36955 0.38874 0.38937 0.39031 0.39419 Eigenvalues --- 0.39603 0.41751 0.42244 0.42590 0.42763 Eigenvalues --- 0.43125 0.43140 0.43927 0.44165 0.45641 Eigenvalues --- 0.46034 0.52574 RFO step: Lambda=-7.09394441D-04 EMin= 1.17688828D-02 Quartic linear search produced a step of 0.16151. Iteration 1 RMS(Cart)= 0.00757915 RMS(Int)= 0.00003728 Iteration 2 RMS(Cart)= 0.00006839 RMS(Int)= 0.00003065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58760 0.00005 -0.00677 0.00388 -0.00290 2.58470 R2 3.26207 0.00323 0.01226 0.00399 0.01630 3.27837 R3 2.04379 0.00009 0.00041 -0.00007 0.00034 2.04413 R4 2.67906 0.00357 0.00166 0.00734 0.00894 2.68801 R5 2.04944 -0.00008 0.00028 -0.00029 0.00000 2.04943 R6 3.28939 0.00631 0.01538 0.01071 0.02612 3.31551 R7 2.61882 -0.00302 -0.00367 -0.00560 -0.00929 2.60953 R8 2.73668 0.00039 -0.00238 0.00167 -0.00071 2.73597 R9 2.04978 0.00007 0.00035 0.00013 0.00048 2.05026 R10 2.61035 0.00002 -0.00656 0.00412 -0.00244 2.60791 R11 3.32538 0.00446 0.01425 0.00828 0.02256 3.34795 R12 2.67542 0.00041 0.00166 -0.00097 0.00065 2.67607 R13 2.04812 0.00018 0.00032 0.00046 0.00078 2.04889 R14 3.28307 0.00265 0.01482 0.00070 0.01555 3.29862 R15 2.65060 -0.00556 0.00148 -0.01407 -0.01263 2.63797 R16 3.32538 0.00446 0.01425 0.00829 0.02257 3.34795 R17 2.61036 0.00001 -0.00655 0.00411 -0.00245 2.60790 R18 2.73668 0.00039 -0.00238 0.00167 -0.00071 2.73597 R19 2.67543 0.00041 0.00166 -0.00098 0.00065 2.67608 R20 2.04812 0.00018 0.00032 0.00046 0.00078 2.04889 R21 2.61882 -0.00302 -0.00367 -0.00559 -0.00929 2.60953 R22 3.28940 0.00631 0.01538 0.01070 0.02611 3.31551 R23 3.28306 0.00265 0.01483 0.00070 0.01555 3.29862 R24 2.67906 0.00357 0.00166 0.00734 0.00894 2.68801 R25 2.04978 0.00007 0.00035 0.00013 0.00048 2.05026 R26 2.58760 0.00005 -0.00677 0.00388 -0.00290 2.58470 R27 2.04944 -0.00008 0.00028 -0.00029 -0.00001 2.04943 R28 3.26207 0.00323 0.01227 0.00399 0.01630 3.27837 R29 2.04379 0.00009 0.00041 -0.00007 0.00034 2.04413 A1 1.95158 -0.00137 0.00548 -0.00750 -0.00199 1.94958 A2 2.22668 0.00212 0.00440 0.01067 0.01505 2.24173 A3 2.10493 -0.00075 -0.00988 -0.00317 -0.01306 2.09187 A4 1.96545 0.00117 -0.00039 0.00471 0.00425 1.96969 A5 2.15054 -0.00018 -0.00130 0.00157 0.00031 2.15085 A6 2.16720 -0.00100 0.00169 -0.00628 -0.00455 2.16264 A7 1.60541 0.00019 -0.00889 0.00499 -0.00376 1.60164 A8 1.92395 -0.00088 0.00223 -0.00392 -0.00169 1.92227 A9 2.12577 -0.00130 -0.00645 -0.00350 -0.00995 2.11582 A10 2.23346 0.00218 0.00422 0.00742 0.01164 2.24510 A11 1.97839 0.00088 0.00157 0.00171 0.00319 1.98159 A12 2.16128 -0.00061 0.00135 -0.00336 -0.00197 2.15931 A13 2.14351 -0.00027 -0.00292 0.00165 -0.00122 2.14229 A14 2.22703 0.00275 0.00465 0.00837 0.01301 2.24004 A15 2.10243 -0.00061 -0.00831 -0.00073 -0.00904 2.09339 A16 1.95373 -0.00213 0.00366 -0.00764 -0.00398 1.94976 A17 1.95671 0.00035 0.00256 -0.00062 0.00188 1.95858 A18 2.14707 0.00002 -0.00404 0.00324 -0.00077 2.14629 A19 2.17941 -0.00037 0.00149 -0.00262 -0.00110 2.17831 A20 2.36313 -0.00186 -0.00145 -0.00506 -0.00648 2.35666 A21 1.98615 0.00243 -0.00092 0.00844 0.00745 1.99361 A22 1.93390 -0.00058 0.00237 -0.00338 -0.00098 1.93292 A23 1.59429 -0.00008 -0.00766 0.00319 -0.00438 1.58991 A24 1.95373 -0.00213 0.00366 -0.00764 -0.00398 1.94976 A25 2.10241 -0.00061 -0.00832 -0.00071 -0.00903 2.09338 A26 2.22704 0.00274 0.00466 0.00835 0.01300 2.24004 A27 1.95670 0.00035 0.00255 -0.00062 0.00188 1.95858 A28 2.14707 0.00002 -0.00404 0.00323 -0.00078 2.14629 A29 2.17941 -0.00037 0.00149 -0.00262 -0.00110 2.17831 A30 2.23345 0.00218 0.00421 0.00743 0.01164 2.24510 A31 2.12578 -0.00130 -0.00644 -0.00351 -0.00996 2.11582 A32 1.92395 -0.00088 0.00223 -0.00392 -0.00169 1.92227 A33 1.98615 0.00243 -0.00093 0.00844 0.00745 1.99361 A34 1.93390 -0.00058 0.00237 -0.00337 -0.00098 1.93292 A35 2.36313 -0.00186 -0.00145 -0.00507 -0.00648 2.35666 A36 1.59429 -0.00008 -0.00766 0.00320 -0.00438 1.58991 A37 1.97840 0.00088 0.00157 0.00171 0.00319 1.98159 A38 2.14350 -0.00027 -0.00292 0.00166 -0.00122 2.14229 A39 2.16128 -0.00061 0.00135 -0.00337 -0.00198 2.15931 A40 1.96544 0.00117 -0.00039 0.00471 0.00425 1.96969 A41 2.16720 -0.00100 0.00169 -0.00628 -0.00455 2.16264 A42 2.15054 -0.00018 -0.00130 0.00157 0.00030 2.15085 A43 1.95158 -0.00137 0.00548 -0.00750 -0.00199 1.94959 A44 2.22668 0.00212 0.00439 0.01067 0.01505 2.24173 A45 2.10493 -0.00075 -0.00988 -0.00317 -0.01306 2.09187 A46 1.60541 0.00019 -0.00889 0.00499 -0.00376 1.60164 D1 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D2 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14158 D3 -3.14156 0.00000 0.00002 -0.00003 -0.00002 -3.14157 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D6 3.14156 0.00000 -0.00002 0.00004 0.00002 3.14158 D7 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D8 3.14158 0.00000 -0.00002 0.00003 0.00000 3.14159 D9 -3.14157 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 3.14153 0.00000 0.00006 0.00004 0.00010 -3.14155 D13 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D14 -3.14158 0.00000 0.00002 -0.00002 0.00000 -3.14157 D15 -3.14153 0.00000 -0.00006 -0.00004 -0.00011 3.14155 D16 0.00008 0.00000 -0.00004 -0.00008 -0.00013 -0.00004 D17 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00018 D18 3.14148 0.00000 -0.00009 -0.00015 -0.00024 3.14124 D19 3.14130 0.00000 0.00007 0.00011 0.00019 3.14148 D20 -0.00018 0.00000 -0.00002 -0.00008 -0.00010 -0.00028 D21 -3.14157 0.00000 -0.00012 -0.00003 -0.00015 3.14147 D22 0.00009 0.00000 -0.00005 -0.00011 -0.00016 -0.00008 D23 -0.00008 0.00000 -0.00003 0.00015 0.00011 0.00003 D24 3.14158 0.00000 0.00003 0.00007 0.00010 -3.14151 D25 3.14156 0.00000 0.00011 0.00004 0.00015 -3.14148 D26 0.00006 0.00000 0.00003 -0.00012 -0.00009 -0.00003 D27 3.14146 0.00000 0.00007 0.00002 0.00008 3.14154 D28 0.00006 0.00000 0.00002 -0.00010 -0.00007 -0.00001 D29 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00010 D30 3.14159 0.00000 -0.00005 -0.00001 -0.00006 3.14153 D31 -3.14143 0.00000 -0.00006 -0.00004 -0.00010 -3.14153 D32 -0.00003 0.00000 -0.00002 0.00007 0.00005 0.00003 D33 3.14143 0.00000 0.00003 0.00009 0.00012 3.14155 D34 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D36 -3.14146 0.00000 -0.00003 -0.00008 -0.00012 -3.14158 D37 0.00006 0.00000 0.00003 -0.00013 -0.00010 -0.00004 D38 3.14156 0.00000 0.00011 0.00004 0.00014 -3.14148 D39 -0.00008 0.00000 -0.00004 0.00015 0.00011 0.00003 D40 3.14158 0.00000 0.00003 0.00007 0.00010 -3.14151 D41 -3.14157 0.00000 -0.00012 -0.00003 -0.00015 3.14147 D42 0.00009 0.00000 -0.00005 -0.00011 -0.00017 -0.00008 D43 -0.00018 0.00000 -0.00002 -0.00008 -0.00010 -0.00028 D44 3.14148 0.00000 -0.00009 -0.00015 -0.00024 3.14125 D45 3.14130 0.00000 0.00007 0.00012 0.00019 3.14149 D46 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00018 D47 0.00006 0.00000 0.00002 -0.00010 -0.00007 -0.00001 D48 3.14146 0.00000 0.00006 0.00002 0.00008 3.14154 D49 3.14159 0.00000 -0.00004 -0.00001 -0.00006 3.14153 D50 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00010 D51 -3.14153 0.00000 -0.00007 -0.00004 -0.00011 3.14155 D52 0.00007 0.00000 -0.00004 -0.00008 -0.00012 -0.00004 D53 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D54 -3.14158 0.00000 0.00002 -0.00002 0.00001 -3.14157 D55 3.14153 0.00000 0.00006 0.00004 0.00010 -3.14155 D56 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D57 -0.00002 0.00000 -0.00002 0.00007 0.00005 0.00003 D58 -3.14143 0.00000 -0.00006 -0.00004 -0.00010 -3.14153 D59 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D60 -3.14156 0.00000 0.00002 -0.00005 -0.00003 3.14159 D61 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D62 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D63 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D64 -3.14156 0.00000 0.00002 -0.00003 -0.00001 -3.14157 D65 3.14156 0.00000 -0.00002 0.00003 0.00002 3.14158 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D68 3.14156 0.00000 -0.00002 0.00004 0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.006308 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.031015 0.001800 NO RMS Displacement 0.007522 0.001200 NO Predicted change in Energy=-6.043892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.178707 0.400686 0.190852 2 6 0 -5.937190 -0.935827 0.352667 3 16 0 -4.706362 1.303404 0.026651 4 6 0 -3.734791 -0.149580 0.178736 5 6 0 -4.550213 -1.251368 0.346207 6 1 0 -6.724594 -1.671869 0.472695 7 6 0 -2.289068 -0.095028 0.123302 8 6 0 -1.479799 1.010161 -0.044515 9 6 0 -0.104768 0.671533 -0.047366 10 16 0 1.386440 1.563995 -0.210956 11 6 0 2.334220 0.075515 -0.053130 12 6 0 1.524956 -1.029665 0.114763 13 6 0 3.779950 0.130101 -0.108353 14 6 0 0.149925 -0.691031 0.117670 15 1 0 -1.869924 2.015222 -0.159430 16 1 0 -4.160904 -2.257532 0.461064 17 16 0 -1.341284 -1.583495 0.281235 18 6 0 4.595353 1.231858 -0.276130 19 6 0 5.982348 0.916388 -0.282122 20 6 0 6.223898 -0.420038 -0.119637 21 16 0 4.751564 -1.322756 0.044668 22 1 0 4.206018 2.237950 -0.391527 23 1 0 6.769741 1.652418 -0.402297 24 1 0 1.915087 -2.034712 0.229778 25 1 0 -7.130905 0.912854 0.157728 26 1 0 7.176117 -0.932135 -0.086025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367765 0.000000 3 S 1.734838 2.575923 0.000000 4 C 2.505128 2.344994 1.754492 0.000000 5 C 2.324954 1.422432 2.579411 1.380905 0.000000 6 H 2.161692 1.084514 3.622771 3.367893 2.218277 7 C 3.921682 3.750780 2.794328 1.447814 2.549429 8 C 4.744111 4.879852 3.240642 2.545551 3.833356 9 C 6.084640 6.063067 4.645364 3.728594 4.859468 10 S 7.664606 7.759017 6.102999 5.414352 6.593978 11 C 8.522628 8.342884 7.147298 6.077608 7.022500 12 C 7.835695 7.466528 6.654345 5.333253 6.083617 13 C 9.966825 9.786294 8.568101 7.525422 8.456163 14 C 6.422522 6.096567 5.250675 3.922744 4.738935 15 H 4.614654 5.051097 2.930305 2.877230 4.255611 16 H 3.348234 2.216720 3.628569 2.169043 1.084952 17 S 5.229322 4.641867 4.441031 2.792042 3.226725 18 C 10.816159 10.771662 9.306917 8.456156 9.497110 19 C 12.181171 12.079282 10.700171 9.786290 10.771667 20 C 12.433608 12.181181 11.066266 9.966828 10.816173 21 S 11.066276 10.700189 9.815774 8.568112 9.306937 22 H 10.562065 10.654171 8.970996 8.311555 9.454691 23 H 13.022326 12.989807 11.489419 10.673800 11.710406 24 H 8.452347 7.929748 7.418077 5.956295 6.513623 25 H 1.081709 2.209203 2.459292 3.558482 3.373330 26 H 13.424024 13.120644 12.091470 10.942140 11.738635 6 7 8 9 10 6 H 0.000000 7 C 4.720424 0.000000 8 C 5.913431 1.380044 0.000000 9 C 7.041597 2.321187 1.416117 0.000000 10 S 8.759399 4.046411 2.923998 1.745552 0.000000 11 C 9.240777 4.629795 3.926879 2.510763 1.771657 12 C 8.282248 3.926881 3.635219 2.361432 2.617699 13 C 10.673808 6.077608 5.333249 3.922742 2.792037 14 C 6.953208 2.510764 2.361432 1.395953 2.592702 15 H 6.128788 2.169971 1.084228 2.221224 3.287882 16 H 2.629761 2.879979 4.256965 5.028933 6.769690 17 S 5.387439 1.771658 2.617700 2.592701 4.193975 18 C 11.710404 7.022494 6.083607 4.738928 3.226714 19 C 12.989812 8.342880 7.466519 6.096561 4.641857 20 C 13.022342 8.522631 7.835692 6.422520 5.229314 21 S 11.489443 7.147307 6.654348 5.250678 4.441029 22 H 11.640956 6.920547 5.827212 4.599455 2.904624 23 H 13.925286 9.240771 8.282235 6.953200 5.387426 24 H 8.650708 4.631266 4.568560 3.388271 3.663933 25 H 2.635354 4.945746 5.655561 7.033271 8.550151 26 H 13.931588 9.504436 8.871253 7.455504 6.306080 11 12 13 14 15 11 C 0.000000 12 C 1.380043 0.000000 13 C 1.447814 2.545552 0.000000 14 C 2.321187 1.416119 3.728595 0.000000 15 H 4.631262 4.568559 5.956288 3.388271 0.000000 16 H 6.920559 5.827229 8.311570 4.599467 4.887743 17 S 4.046411 2.924000 5.414354 1.745552 3.663934 18 C 2.549427 3.833356 1.380905 4.859465 6.513608 19 C 3.750779 4.879855 2.344995 6.063067 7.929734 20 C 3.921683 4.744117 2.505127 6.084644 8.452339 21 S 2.794330 3.240650 1.754493 4.645373 7.418077 22 H 2.879977 4.256962 2.169043 5.028926 6.084452 23 H 4.720423 5.913433 3.367893 7.041596 8.650690 24 H 2.169970 1.084228 2.877232 2.221225 5.556956 25 H 9.504430 8.871255 10.942132 7.455504 5.384582 26 H 4.945747 5.655568 3.558482 7.033278 9.514367 16 17 18 19 20 16 H 0.000000 17 S 2.904638 0.000000 18 C 9.454699 6.593976 0.000000 19 C 10.654185 7.759019 1.422432 0.000000 20 C 10.562089 7.664614 2.324953 1.367765 0.000000 21 S 8.971025 6.103011 2.579411 2.575924 1.734838 22 H 9.536334 6.769683 1.084952 2.216719 3.348233 23 H 11.640967 8.759400 2.218277 1.084514 2.161693 24 H 6.084472 3.287886 4.255613 5.051104 4.614664 25 H 4.354799 6.306087 11.738617 13.120629 13.424020 26 H 11.427337 8.550162 3.373329 2.209203 1.081709 21 22 23 24 25 21 S 0.000000 22 H 3.628569 0.000000 23 H 3.622772 2.629761 0.000000 24 H 2.930316 4.887742 6.128794 0.000000 25 H 12.091477 11.427309 13.931567 9.514374 0.000000 26 H 2.459293 4.354798 2.635353 5.384594 14.427553 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.205839 0.369065 -0.000322 2 6 0 5.960187 -0.976460 0.000017 3 16 0 4.735408 1.289660 -0.000374 4 6 0 3.758959 -0.168006 0.000100 5 6 0 4.571518 -1.284539 0.000255 6 1 0 6.745808 -1.724102 0.000091 7 6 0 2.312624 -0.102598 0.000206 8 6 0 1.506228 1.017334 0.000169 9 6 0 0.129452 0.685861 0.000141 10 16 0 -1.359885 1.596261 0.000153 11 6 0 -2.312622 0.102588 0.000206 12 6 0 -1.506229 -1.017344 0.000167 13 6 0 -3.758958 0.168004 0.000099 14 6 0 -0.129451 -0.685873 0.000139 15 1 0 1.899568 2.027698 0.000119 16 1 0 4.178984 -2.295992 0.000528 17 16 0 1.359886 -1.596272 0.000152 18 6 0 -4.571507 1.284543 0.000252 19 6 0 -5.960178 0.976476 0.000016 20 6 0 -6.205841 -0.369047 -0.000321 21 16 0 -4.735418 -1.289655 -0.000373 22 1 0 -4.178966 2.295993 0.000523 23 1 0 -6.745794 1.724125 0.000090 24 1 0 -1.899570 -2.027707 0.000116 25 1 0 7.160084 0.878486 -0.000570 26 1 0 -7.160091 -0.878459 -0.000567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683710 0.1100911 0.1012987 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.9378068403 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.38D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-9233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000104 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03173903 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657520 -0.000147296 0.000041556 2 6 -0.000445308 0.000421536 -0.000038394 3 16 -0.000477566 0.000770935 -0.000082998 4 6 0.001270529 -0.002203944 0.000238390 5 6 0.000636469 0.000879664 -0.000133831 6 1 0.000245197 -0.000244518 0.000022660 7 6 -0.001666731 0.001120825 -0.000079056 8 6 0.000412548 0.000519380 -0.000080420 9 6 -0.000275301 -0.003052192 0.000397195 10 16 -0.001357791 0.000111874 0.000028652 11 6 0.001668061 -0.001117833 0.000094615 12 6 -0.000413616 -0.000520368 0.000079622 13 6 -0.001270273 0.002203559 -0.000237813 14 6 0.000275930 0.003052027 -0.000399053 15 1 0.000242288 0.000033329 -0.000014643 16 1 -0.000386876 -0.000098118 0.000024655 17 16 0.001357095 -0.000112402 -0.000033508 18 6 -0.000636437 -0.000879532 0.000132681 19 6 0.000445200 -0.000421793 0.000039325 20 6 0.000657829 0.000147635 -0.000040013 21 16 0.000477367 -0.000770789 0.000081299 22 1 0.000386825 0.000097829 -0.000026214 23 1 -0.000245236 0.000244374 -0.000023215 24 1 -0.000242536 -0.000033876 0.000010159 25 1 0.000133128 0.000064838 -0.000013569 26 1 -0.000133277 -0.000065142 0.000011919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052192 RMS 0.000810866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510643 RMS 0.000416132 Search for a local minimum. Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.42D-04 DEPred=-6.04D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.4270D+00 2.3461D-01 Trust test= 1.23D+00 RLast= 7.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.01177 0.01628 0.01641 0.01728 Eigenvalues --- 0.01728 0.01912 0.01912 0.01919 0.01919 Eigenvalues --- 0.01941 0.01959 0.01987 0.01987 0.02000 Eigenvalues --- 0.02000 0.02071 0.02130 0.02145 0.02145 Eigenvalues --- 0.02179 0.02179 0.02286 0.13801 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16156 0.19085 0.22129 0.22386 0.23674 Eigenvalues --- 0.23696 0.23793 0.24355 0.25000 0.25000 Eigenvalues --- 0.25000 0.25030 0.27966 0.30899 0.35752 Eigenvalues --- 0.35754 0.35775 0.35779 0.35786 0.35788 Eigenvalues --- 0.35817 0.35819 0.35868 0.36325 0.36953 Eigenvalues --- 0.37088 0.38896 0.39011 0.39041 0.39568 Eigenvalues --- 0.39619 0.41751 0.42079 0.42691 0.42762 Eigenvalues --- 0.43129 0.43151 0.43941 0.44061 0.45637 Eigenvalues --- 0.46019 0.51296 RFO step: Lambda=-4.78482532D-05 EMin= 1.17688821D-02 Quartic linear search produced a step of 0.22056. Iteration 1 RMS(Cart)= 0.00256522 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58470 -0.00013 -0.00064 -0.00025 -0.00089 2.58382 R2 3.27837 0.00020 0.00359 -0.00092 0.00268 3.28104 R3 2.04413 -0.00009 0.00008 -0.00040 -0.00032 2.04381 R4 2.68801 0.00042 0.00197 -0.00087 0.00110 2.68911 R5 2.04943 -0.00001 0.00000 0.00005 0.00005 2.04948 R6 3.31551 0.00114 0.00576 0.00028 0.00604 3.32155 R7 2.60953 -0.00052 -0.00205 0.00015 -0.00190 2.60763 R8 2.73597 -0.00030 -0.00016 -0.00141 -0.00157 2.73440 R9 2.05026 -0.00004 0.00011 -0.00016 -0.00006 2.05020 R10 2.60791 0.00017 -0.00054 0.00083 0.00029 2.60819 R11 3.34795 0.00080 0.00498 0.00050 0.00547 3.35342 R12 2.67607 0.00000 0.00014 -0.00041 -0.00026 2.67581 R13 2.04889 -0.00006 0.00017 -0.00028 -0.00011 2.04879 R14 3.29862 -0.00057 0.00343 -0.00290 0.00053 3.29915 R15 2.63797 -0.00251 -0.00279 -0.00394 -0.00673 2.63124 R16 3.34795 0.00080 0.00498 0.00050 0.00547 3.35342 R17 2.60790 0.00017 -0.00054 0.00083 0.00029 2.60819 R18 2.73597 -0.00030 -0.00016 -0.00141 -0.00157 2.73440 R19 2.67608 0.00000 0.00014 -0.00041 -0.00026 2.67581 R20 2.04889 -0.00006 0.00017 -0.00028 -0.00011 2.04879 R21 2.60953 -0.00052 -0.00205 0.00015 -0.00190 2.60763 R22 3.31551 0.00114 0.00576 0.00028 0.00604 3.32155 R23 3.29862 -0.00057 0.00343 -0.00290 0.00053 3.29915 R24 2.68801 0.00042 0.00197 -0.00087 0.00110 2.68911 R25 2.05026 -0.00004 0.00011 -0.00016 -0.00006 2.05020 R26 2.58470 -0.00013 -0.00064 -0.00025 -0.00089 2.58382 R27 2.04943 -0.00001 0.00000 0.00005 0.00005 2.04948 R28 3.27837 0.00020 0.00360 -0.00092 0.00268 3.28104 R29 2.04413 -0.00009 0.00007 -0.00040 -0.00032 2.04381 A1 1.94958 -0.00037 -0.00044 -0.00024 -0.00068 1.94890 A2 2.24173 0.00030 0.00332 -0.00071 0.00261 2.24435 A3 2.09187 0.00006 -0.00288 0.00095 -0.00193 2.08994 A4 1.96969 0.00024 0.00094 -0.00014 0.00080 1.97049 A5 2.15085 0.00024 0.00007 0.00234 0.00240 2.15325 A6 2.16264 -0.00048 -0.00100 -0.00220 -0.00320 2.15944 A7 1.60164 0.00030 -0.00083 0.00074 -0.00009 1.60156 A8 1.92227 -0.00056 -0.00037 -0.00141 -0.00178 1.92049 A9 2.11582 -0.00030 -0.00219 -0.00070 -0.00290 2.11292 A10 2.24510 0.00086 0.00257 0.00211 0.00468 2.24977 A11 1.98159 0.00038 0.00070 0.00104 0.00175 1.98334 A12 2.15931 -0.00060 -0.00044 -0.00343 -0.00387 2.15544 A13 2.14229 0.00021 -0.00027 0.00239 0.00212 2.14441 A14 2.24004 0.00075 0.00287 0.00067 0.00353 2.24357 A15 2.09339 0.00028 -0.00199 0.00115 -0.00084 2.09255 A16 1.94976 -0.00103 -0.00088 -0.00182 -0.00270 1.94706 A17 1.95858 -0.00020 0.00041 -0.00123 -0.00081 1.95777 A18 2.14629 0.00034 -0.00017 0.00223 0.00206 2.14835 A19 2.17831 -0.00014 -0.00024 -0.00101 -0.00125 2.17706 A20 2.35666 -0.00078 -0.00143 -0.00152 -0.00295 2.35371 A21 1.99361 0.00110 0.00164 0.00271 0.00435 1.99796 A22 1.93292 -0.00031 -0.00022 -0.00119 -0.00141 1.93152 A23 1.58991 0.00044 -0.00097 0.00153 0.00056 1.59047 A24 1.94976 -0.00103 -0.00088 -0.00182 -0.00270 1.94706 A25 2.09338 0.00028 -0.00199 0.00116 -0.00083 2.09255 A26 2.24004 0.00075 0.00287 0.00066 0.00353 2.24357 A27 1.95858 -0.00020 0.00041 -0.00123 -0.00081 1.95777 A28 2.14629 0.00034 -0.00017 0.00223 0.00206 2.14835 A29 2.17831 -0.00014 -0.00024 -0.00101 -0.00125 2.17706 A30 2.24510 0.00086 0.00257 0.00211 0.00468 2.24977 A31 2.11582 -0.00030 -0.00220 -0.00071 -0.00290 2.11292 A32 1.92227 -0.00056 -0.00037 -0.00141 -0.00178 1.92049 A33 1.99361 0.00110 0.00164 0.00271 0.00436 1.99796 A34 1.93292 -0.00031 -0.00022 -0.00119 -0.00141 1.93151 A35 2.35666 -0.00078 -0.00143 -0.00152 -0.00295 2.35371 A36 1.58991 0.00044 -0.00097 0.00153 0.00056 1.59047 A37 1.98159 0.00038 0.00070 0.00104 0.00175 1.98334 A38 2.14229 0.00022 -0.00027 0.00239 0.00212 2.14441 A39 2.15931 -0.00060 -0.00044 -0.00343 -0.00387 2.15544 A40 1.96969 0.00024 0.00094 -0.00014 0.00080 1.97049 A41 2.16264 -0.00048 -0.00100 -0.00220 -0.00320 2.15944 A42 2.15085 0.00024 0.00007 0.00234 0.00240 2.15325 A43 1.94959 -0.00037 -0.00044 -0.00024 -0.00068 1.94890 A44 2.24173 0.00030 0.00332 -0.00071 0.00261 2.24435 A45 2.09187 0.00006 -0.00288 0.00095 -0.00193 2.08994 A46 1.60164 0.00030 -0.00083 0.00074 -0.00009 1.60156 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D9 -3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 -3.14155 0.00000 0.00002 -0.00007 -0.00004 3.14159 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D15 3.14155 0.00000 -0.00002 0.00007 0.00005 3.14159 D16 -0.00004 0.00000 -0.00003 0.00005 0.00002 -0.00002 D17 -0.00018 0.00000 0.00001 -0.00009 -0.00008 -0.00026 D18 3.14124 0.00000 -0.00005 0.00016 0.00011 3.14136 D19 3.14148 0.00000 0.00004 -0.00020 -0.00016 3.14132 D20 -0.00028 0.00000 -0.00002 0.00005 0.00003 -0.00025 D21 3.14147 0.00000 -0.00003 0.00013 0.00009 3.14156 D22 -0.00008 0.00000 -0.00004 0.00009 0.00005 -0.00003 D23 0.00003 0.00000 0.00002 -0.00011 -0.00008 -0.00005 D24 -3.14151 0.00000 0.00002 -0.00015 -0.00013 3.14155 D25 -3.14148 0.00000 0.00003 -0.00012 -0.00009 -3.14157 D26 -0.00003 0.00000 -0.00002 0.00010 0.00007 0.00004 D27 3.14154 0.00000 0.00002 0.00000 0.00002 3.14156 D28 -0.00001 0.00000 -0.00002 0.00007 0.00005 0.00004 D29 -0.00010 0.00000 0.00002 0.00005 0.00007 -0.00003 D30 3.14153 0.00000 -0.00001 0.00011 0.00010 -3.14156 D31 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D32 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D33 3.14155 0.00000 0.00003 -0.00004 -0.00001 3.14154 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D36 -3.14158 0.00000 -0.00003 0.00005 0.00003 -3.14155 D37 -0.00004 0.00000 -0.00002 0.00010 0.00008 0.00004 D38 -3.14148 0.00000 0.00003 -0.00012 -0.00009 -3.14157 D39 0.00003 0.00000 0.00002 -0.00011 -0.00009 -0.00005 D40 -3.14151 0.00000 0.00002 -0.00015 -0.00013 3.14155 D41 3.14147 0.00000 -0.00003 0.00013 0.00009 3.14156 D42 -0.00008 0.00000 -0.00004 0.00009 0.00005 -0.00003 D43 -0.00028 0.00000 -0.00002 0.00005 0.00003 -0.00025 D44 3.14125 0.00000 -0.00005 0.00017 0.00011 3.14136 D45 3.14149 0.00000 0.00004 -0.00020 -0.00016 3.14133 D46 -0.00018 0.00000 0.00001 -0.00009 -0.00008 -0.00025 D47 -0.00001 0.00000 -0.00002 0.00007 0.00005 0.00004 D48 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D49 3.14153 0.00000 -0.00001 0.00011 0.00009 -3.14156 D50 -0.00010 0.00000 0.00002 0.00005 0.00007 -0.00003 D51 3.14155 0.00000 -0.00002 0.00007 0.00004 3.14159 D52 -0.00004 0.00000 -0.00003 0.00005 0.00002 -0.00002 D53 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D54 -3.14157 0.00000 0.00000 -0.00006 -0.00005 3.14156 D55 -3.14155 0.00000 0.00002 -0.00006 -0.00004 3.14159 D56 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D57 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D58 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D59 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D60 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D61 3.14159 0.00000 0.00000 0.00005 0.00004 -3.14156 D62 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D63 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D64 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D65 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D68 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.012963 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-4.787540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.182323 0.400369 0.190870 2 6 0 -5.940251 -0.935574 0.352602 3 16 0 -4.708581 1.303539 0.026719 4 6 0 -3.735668 -0.152361 0.179229 5 6 0 -4.552803 -1.251673 0.346329 6 1 0 -6.725530 -1.673904 0.472738 7 6 0 -2.290934 -0.094093 0.123450 8 6 0 -1.480540 1.010460 -0.044381 9 6 0 -0.106228 0.669495 -0.046904 10 16 0 1.384122 1.563892 -0.210736 11 6 0 2.336099 0.074643 -0.052877 12 6 0 1.525704 -1.029916 0.114915 13 6 0 3.780834 0.132915 -0.108632 14 6 0 0.151394 -0.688943 0.117508 15 1 0 -1.867622 2.016597 -0.159622 16 1 0 -4.167751 -2.259404 0.461513 17 16 0 -1.338960 -1.583348 0.281270 18 6 0 4.597950 1.232160 -0.276261 19 6 0 5.985405 0.916090 -0.282320 20 6 0 6.227501 -0.419769 -0.119934 21 16 0 4.753774 -1.322890 0.044619 22 1 0 4.212878 2.239818 -0.392016 23 1 0 6.770671 1.654375 -0.402823 24 1 0 1.912784 -2.036062 0.230085 25 1 0 -7.133279 0.914455 0.157339 26 1 0 7.178467 -0.933821 -0.086149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367297 0.000000 3 S 1.736254 2.576206 0.000000 4 C 2.508339 2.345989 1.757687 0.000000 5 C 2.325671 1.423014 2.579830 1.379898 0.000000 6 H 2.162668 1.084541 3.623836 3.367569 2.216981 7 C 3.923257 3.752081 2.794235 1.446984 2.550630 8 C 4.747032 4.881973 3.242098 2.547107 3.835192 9 C 6.086698 6.063965 4.646406 3.728192 4.859789 10 S 7.665910 7.759583 6.102885 5.413857 6.594301 11 C 8.528131 8.347629 7.151506 6.080441 7.026767 12 C 7.839972 7.470333 6.657259 5.334442 6.086951 13 C 9.971245 9.790500 8.570814 7.527419 8.460117 14 C 6.427126 6.101166 5.253340 3.924408 4.743257 15 H 4.620788 5.056084 2.934999 2.882498 4.260020 16 H 3.347557 2.214981 3.629891 2.169334 1.084922 17 S 5.234641 4.647212 4.444464 2.793268 3.231568 18 C 10.822401 10.777208 9.311735 8.460116 9.502280 19 C 12.187842 12.085241 10.705464 9.790499 10.777209 20 C 12.440778 12.187843 11.072000 9.971246 10.822403 21 S 11.072001 10.705467 9.820112 8.570815 9.311738 22 H 10.572773 10.664127 8.980222 8.320350 9.464292 23 H 13.027090 12.994077 11.492642 10.676434 11.714410 24 H 8.453904 7.930715 7.418678 5.954488 6.514031 25 H 1.081539 2.209989 2.459189 3.561227 3.374416 26 H 13.430097 13.126052 12.096298 10.945293 11.743541 6 7 8 9 10 6 H 0.000000 7 C 4.720535 0.000000 8 C 5.914655 1.380197 0.000000 9 C 7.041073 2.320567 1.415979 0.000000 10 S 8.758820 4.045570 2.922371 1.745833 0.000000 11 C 9.243744 4.633465 3.929702 2.513731 1.774554 12 C 8.284058 3.929703 3.636758 2.361648 2.618002 13 C 10.676435 6.080441 5.334441 3.924408 2.793268 14 C 6.956179 2.513732 2.361648 1.392391 2.588943 15 H 6.133429 2.171252 1.084170 2.220338 3.283504 16 H 2.623961 2.885359 4.262516 5.033180 6.774423 17 S 5.390733 1.774554 2.618001 2.588943 4.190748 18 C 11.714410 7.026766 6.086950 4.743257 3.231567 19 C 12.994078 8.347629 7.470332 6.101166 4.647211 20 C 13.027092 8.528132 7.839972 6.427126 5.234641 21 S 11.492646 7.151508 6.657260 5.253341 4.444464 22 H 11.649627 6.929100 5.834996 4.608654 2.914034 23 H 13.928083 9.243744 8.284057 6.956178 5.390732 24 H 8.649308 4.631832 4.568509 3.387207 3.665170 25 H 2.639193 4.946375 5.657152 7.034285 8.550052 26 H 13.934892 9.508871 8.874704 7.459151 6.310984 11 12 13 14 15 11 C 0.000000 12 C 1.380197 0.000000 13 C 1.446984 2.547108 0.000000 14 C 2.320567 1.415980 3.728193 0.000000 15 H 4.631831 4.568509 5.954487 3.387207 0.000000 16 H 6.929101 5.834998 8.320352 4.608655 4.894955 17 S 4.045571 2.922372 5.413859 1.745833 3.665170 18 C 2.550631 3.835192 1.379898 4.859789 6.514029 19 C 3.752081 4.881974 2.345989 6.063966 7.930713 20 C 3.923257 4.747034 2.508340 6.086700 8.453903 21 S 2.794236 3.242099 1.757687 4.646408 7.418677 22 H 2.885360 4.262516 2.169334 5.033181 6.089033 23 H 4.720535 5.914656 3.367569 7.041074 8.649305 24 H 2.171252 1.084170 2.882499 2.220338 5.555843 25 H 9.508870 8.874704 10.945292 7.459151 5.389093 26 H 4.946375 5.657154 3.561227 7.034287 9.515361 16 17 18 19 20 16 H 0.000000 17 S 2.914035 0.000000 18 C 9.464293 6.594302 0.000000 19 C 10.664128 7.759584 1.423014 0.000000 20 C 10.572776 7.665912 2.325671 1.367296 0.000000 21 S 8.980226 6.102888 2.579830 2.576206 1.736254 22 H 9.550207 6.774424 1.084922 2.214981 3.347557 23 H 11.649628 8.758821 2.216980 1.084541 2.162668 24 H 6.089035 3.283506 4.260020 5.056085 4.620789 25 H 4.354338 6.310984 11.743538 13.126050 13.430096 26 H 11.436510 8.550055 3.374416 2.209989 1.081539 21 22 23 24 25 21 S 0.000000 22 H 3.629891 0.000000 23 H 3.623836 2.623960 0.000000 24 H 2.935001 4.894956 6.133430 0.000000 25 H 12.096299 11.436506 13.934888 9.515362 0.000000 26 H 2.459189 4.354338 2.639192 5.389095 14.432653 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.209452 0.368701 -0.000132 2 6 0 5.963238 -0.976245 0.000199 3 16 0 4.737635 1.289750 -0.000336 4 6 0 3.759830 -0.170853 0.000039 5 6 0 4.574100 -1.284891 0.000306 6 1 0 6.746720 -1.726168 0.000384 7 6 0 2.314499 -0.101710 0.000051 8 6 0 1.506980 1.017601 0.000071 9 6 0 0.130914 0.683775 0.000036 10 16 0 -1.357554 1.596131 0.000072 11 6 0 -2.314499 0.101708 0.000051 12 6 0 -1.506980 -1.017603 0.000070 13 6 0 -3.759830 0.170853 0.000039 14 6 0 -0.130914 -0.683777 0.000035 15 1 0 1.897281 2.029080 0.000107 16 1 0 4.185815 -2.297951 0.000595 17 16 0 1.357555 -1.596133 0.000069 18 6 0 -4.574098 1.284892 0.000305 19 6 0 -5.963237 0.976247 0.000196 20 6 0 -6.209453 -0.368698 -0.000133 21 16 0 -4.737637 -1.289749 -0.000333 22 1 0 -4.185812 2.297951 0.000592 23 1 0 -6.746718 1.726172 0.000380 24 1 0 -1.897282 -2.029082 0.000105 25 1 0 7.162460 0.880074 -0.000260 26 1 0 -7.162462 -0.880069 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683568 0.1099933 0.1012158 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.4003426230 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.35D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-9233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 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. SCF Done: E(RB3LYP) = -2131.03179338 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197198 0.000355561 -0.000052422 2 6 -0.000126947 0.000060791 -0.000004859 3 16 -0.000337834 -0.000213634 0.000040012 4 6 0.000341326 -0.000247787 0.000018253 5 6 0.000111356 0.000153552 -0.000022507 6 1 0.000092003 -0.000070361 0.000006296 7 6 -0.000294829 -0.000000771 0.000006419 8 6 0.000000613 0.000146824 -0.000016025 9 6 0.000456800 -0.000224529 0.000010424 10 16 -0.000488534 -0.000189368 0.000043929 11 6 0.000294772 0.000000052 -0.000013504 12 6 -0.000000692 -0.000146214 0.000021454 13 6 -0.000341577 0.000247136 -0.000022205 14 6 -0.000456802 0.000223806 -0.000016175 15 1 0.000105789 0.000007900 -0.000003949 16 1 -0.000095246 -0.000059580 0.000011371 17 16 0.000488874 0.000190175 -0.000037179 18 6 -0.000111224 -0.000153308 0.000024277 19 6 0.000126826 -0.000061105 0.000002046 20 6 -0.000197269 -0.000355659 0.000051315 21 16 0.000337892 0.000214003 -0.000036908 22 1 0.000095251 0.000059716 -0.000010199 23 1 -0.000091958 0.000070484 -0.000005458 24 1 -0.000105767 -0.000007708 0.000005132 25 1 -0.000055771 -0.000039440 0.000007126 26 1 0.000055751 0.000039464 -0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488874 RMS 0.000179070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438625 RMS 0.000098199 Search for a local minimum. Step number 5 out of a maximum of 153 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 2 3 4 5 DE= -5.44D-05 DEPred=-4.79D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.4270D+00 6.6476D-02 Trust test= 1.14D+00 RLast= 2.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01177 0.01177 0.01628 0.01640 0.01728 Eigenvalues --- 0.01728 0.01913 0.01913 0.01919 0.01919 Eigenvalues --- 0.01942 0.01959 0.01987 0.01987 0.02000 Eigenvalues --- 0.02000 0.02071 0.02130 0.02145 0.02145 Eigenvalues --- 0.02179 0.02179 0.02286 0.13346 0.15623 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.19030 0.22129 0.22403 0.23499 Eigenvalues --- 0.23696 0.23791 0.24534 0.24976 0.25000 Eigenvalues --- 0.25000 0.25000 0.28251 0.30377 0.34784 Eigenvalues --- 0.35752 0.35761 0.35775 0.35782 0.35786 Eigenvalues --- 0.35791 0.35817 0.35850 0.35868 0.36542 Eigenvalues --- 0.36952 0.38522 0.38903 0.39041 0.39226 Eigenvalues --- 0.39625 0.41751 0.42075 0.42760 0.42868 Eigenvalues --- 0.43122 0.43130 0.43944 0.44042 0.45635 Eigenvalues --- 0.46058 0.50018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.63077481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13524 -0.13524 Iteration 1 RMS(Cart)= 0.00058005 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58382 0.00005 -0.00012 0.00029 0.00017 2.58399 R2 3.28104 -0.00029 0.00036 -0.00108 -0.00072 3.28032 R3 2.04381 0.00003 -0.00004 0.00011 0.00006 2.04388 R4 2.68911 0.00008 0.00015 0.00003 0.00017 2.68928 R5 2.04948 -0.00002 0.00001 -0.00005 -0.00004 2.04944 R6 3.32155 0.00013 0.00082 -0.00029 0.00053 3.32207 R7 2.60763 -0.00007 -0.00026 0.00009 -0.00017 2.60746 R8 2.73440 -0.00012 -0.00021 -0.00027 -0.00048 2.73392 R9 2.05020 0.00003 -0.00001 0.00009 0.00008 2.05029 R10 2.60819 0.00011 0.00004 0.00039 0.00043 2.60863 R11 3.35342 0.00004 0.00074 -0.00038 0.00036 3.35378 R12 2.67581 -0.00001 -0.00004 -0.00004 -0.00008 2.67573 R13 2.04879 -0.00003 -0.00001 -0.00008 -0.00010 2.04869 R14 3.29915 -0.00044 0.00007 -0.00127 -0.00120 3.29795 R15 2.63124 -0.00034 -0.00091 -0.00016 -0.00107 2.63017 R16 3.35342 0.00004 0.00074 -0.00038 0.00036 3.35378 R17 2.60819 0.00011 0.00004 0.00039 0.00043 2.60863 R18 2.73440 -0.00012 -0.00021 -0.00027 -0.00048 2.73392 R19 2.67581 -0.00001 -0.00004 -0.00004 -0.00008 2.67573 R20 2.04879 -0.00003 -0.00001 -0.00008 -0.00010 2.04869 R21 2.60763 -0.00007 -0.00026 0.00009 -0.00017 2.60746 R22 3.32155 0.00013 0.00082 -0.00029 0.00052 3.32207 R23 3.29915 -0.00044 0.00007 -0.00127 -0.00120 3.29795 R24 2.68911 0.00008 0.00015 0.00003 0.00017 2.68928 R25 2.05020 0.00003 -0.00001 0.00009 0.00008 2.05029 R26 2.58382 0.00005 -0.00012 0.00029 0.00017 2.58399 R27 2.04948 -0.00002 0.00001 -0.00005 -0.00004 2.04944 R28 3.28104 -0.00029 0.00036 -0.00108 -0.00072 3.28032 R29 2.04381 0.00003 -0.00004 0.00011 0.00006 2.04388 A1 1.94890 -0.00011 -0.00009 -0.00041 -0.00050 1.94840 A2 2.24435 -0.00001 0.00035 -0.00047 -0.00012 2.24423 A3 2.08994 0.00012 -0.00026 0.00088 0.00062 2.09056 A4 1.97049 0.00006 0.00011 0.00018 0.00029 1.97078 A5 2.15325 0.00009 0.00033 0.00050 0.00083 2.15408 A6 2.15944 -0.00015 -0.00043 -0.00068 -0.00112 2.15833 A7 1.60156 0.00019 -0.00001 0.00069 0.00068 1.60223 A8 1.92049 -0.00018 -0.00024 -0.00046 -0.00070 1.91979 A9 2.11292 -0.00001 -0.00039 0.00020 -0.00020 2.11273 A10 2.24977 0.00018 0.00063 0.00026 0.00089 2.25067 A11 1.98334 0.00004 0.00024 0.00000 0.00024 1.98358 A12 2.15544 -0.00013 -0.00052 -0.00051 -0.00104 2.15440 A13 2.14441 0.00009 0.00029 0.00051 0.00080 2.14521 A14 2.24357 0.00010 0.00048 -0.00008 0.00040 2.24397 A15 2.09255 0.00005 -0.00011 0.00013 0.00002 2.09257 A16 1.94706 -0.00015 -0.00036 -0.00005 -0.00042 1.94665 A17 1.95777 -0.00007 -0.00011 -0.00019 -0.00030 1.95747 A18 2.14835 0.00014 0.00028 0.00067 0.00095 2.14930 A19 2.17706 -0.00007 -0.00017 -0.00048 -0.00065 2.17641 A20 2.35371 -0.00015 -0.00040 -0.00020 -0.00059 2.35311 A21 1.99796 0.00006 0.00059 -0.00026 0.00033 1.99829 A22 1.93152 0.00009 -0.00019 0.00046 0.00027 1.93178 A23 1.59047 0.00007 0.00008 0.00005 0.00013 1.59059 A24 1.94706 -0.00015 -0.00036 -0.00005 -0.00042 1.94665 A25 2.09255 0.00005 -0.00011 0.00013 0.00002 2.09257 A26 2.24357 0.00010 0.00048 -0.00008 0.00040 2.24397 A27 1.95777 -0.00007 -0.00011 -0.00019 -0.00030 1.95747 A28 2.14835 0.00014 0.00028 0.00067 0.00095 2.14930 A29 2.17706 -0.00007 -0.00017 -0.00048 -0.00065 2.17641 A30 2.24977 0.00018 0.00063 0.00026 0.00089 2.25067 A31 2.11292 -0.00001 -0.00039 0.00020 -0.00020 2.11273 A32 1.92049 -0.00017 -0.00024 -0.00046 -0.00070 1.91979 A33 1.99796 0.00006 0.00059 -0.00026 0.00033 1.99829 A34 1.93151 0.00009 -0.00019 0.00046 0.00027 1.93178 A35 2.35371 -0.00015 -0.00040 -0.00020 -0.00059 2.35312 A36 1.59047 0.00007 0.00008 0.00005 0.00013 1.59059 A37 1.98334 0.00004 0.00024 0.00000 0.00024 1.98358 A38 2.14441 0.00009 0.00029 0.00051 0.00080 2.14521 A39 2.15544 -0.00013 -0.00052 -0.00051 -0.00104 2.15440 A40 1.97049 0.00006 0.00011 0.00018 0.00029 1.97078 A41 2.15944 -0.00015 -0.00043 -0.00068 -0.00112 2.15833 A42 2.15325 0.00009 0.00033 0.00050 0.00083 2.15408 A43 1.94890 -0.00011 -0.00009 -0.00041 -0.00050 1.94840 A44 2.24435 -0.00001 0.00035 -0.00047 -0.00012 2.24423 A45 2.08994 0.00012 -0.00026 0.00088 0.00062 2.09056 A46 1.60156 0.00019 -0.00001 0.00069 0.00068 1.60223 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D3 3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 -3.14155 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D10 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D11 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D12 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D13 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00003 D14 3.14156 0.00000 -0.00001 0.00004 0.00004 -3.14159 D15 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 -0.00026 0.00000 -0.00001 0.00000 -0.00001 -0.00026 D18 3.14136 0.00000 0.00002 -0.00009 -0.00008 3.14128 D19 3.14132 0.00000 -0.00002 0.00005 0.00003 3.14136 D20 -0.00025 0.00000 0.00000 -0.00004 -0.00004 -0.00029 D21 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14158 D22 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D23 -0.00005 0.00000 -0.00001 0.00012 0.00011 0.00006 D24 3.14155 0.00000 -0.00002 0.00008 0.00006 -3.14157 D25 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14158 D26 0.00004 0.00000 0.00001 -0.00011 -0.00010 -0.00006 D27 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D28 0.00004 0.00000 0.00001 -0.00007 -0.00006 -0.00002 D29 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D30 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D31 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D32 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00004 D33 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D34 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D35 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D36 -3.14155 0.00000 0.00000 -0.00006 -0.00005 3.14158 D37 0.00004 0.00000 0.00001 -0.00011 -0.00010 -0.00006 D38 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14158 D39 -0.00005 0.00000 -0.00001 0.00012 0.00011 0.00006 D40 3.14155 0.00000 -0.00002 0.00008 0.00007 -3.14157 D41 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14158 D42 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D43 -0.00025 0.00000 0.00000 -0.00004 -0.00004 -0.00028 D44 3.14136 0.00000 0.00002 -0.00009 -0.00008 3.14128 D45 3.14133 0.00000 -0.00002 0.00006 0.00003 3.14136 D46 -0.00025 0.00000 -0.00001 0.00000 -0.00001 -0.00026 D47 0.00004 0.00000 0.00001 -0.00007 -0.00006 -0.00002 D48 3.14157 0.00000 0.00000 -0.00002 -0.00001 3.14155 D49 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D50 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D51 3.14159 0.00000 0.00001 0.00001 0.00001 -3.14158 D52 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D53 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D54 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D55 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D56 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 D57 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00004 D58 -3.14155 0.00000 0.00000 0.00002 0.00001 -3.14153 D59 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D60 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D61 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D62 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D63 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D64 3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14159 D65 -3.14158 0.00000 0.00000 -0.00004 -0.00003 3.14158 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D68 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.002803 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-2.622141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.182559 0.400714 0.190743 2 6 0 -5.940440 -0.935315 0.352465 3 16 0 -4.708698 1.302993 0.026803 4 6 0 -3.735345 -0.152952 0.179283 5 6 0 -4.552983 -1.251788 0.346305 6 1 0 -6.725068 -1.674302 0.472628 7 6 0 -2.290888 -0.094126 0.123498 8 6 0 -1.480348 1.010612 -0.044295 9 6 0 -0.106183 0.669231 -0.046774 10 16 0 1.383371 1.563726 -0.210548 11 6 0 2.336056 0.074689 -0.052836 12 6 0 1.525519 -1.030037 0.115051 13 6 0 3.780509 0.133504 -0.108707 14 6 0 0.151355 -0.688651 0.117570 15 1 0 -1.866442 2.017068 -0.159591 16 1 0 -4.169234 -2.260048 0.461615 17 16 0 -1.338199 -1.583144 0.281359 18 6 0 4.598128 1.232264 -0.276323 19 6 0 5.985588 0.915801 -0.282401 20 6 0 6.227730 -0.420140 -0.119988 21 16 0 4.753888 -1.322341 0.044559 22 1 0 4.214361 2.240455 -0.392172 23 1 0 6.770201 1.654732 -0.402999 24 1 0 1.911612 -2.036497 0.230314 25 1 0 -7.133617 0.914682 0.157212 26 1 0 7.178795 -0.934081 -0.086240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367388 0.000000 3 S 1.735872 2.575513 0.000000 4 C 2.509091 2.346174 1.757965 0.000000 5 C 2.326044 1.423106 2.579386 1.379807 0.000000 6 H 2.163207 1.084518 3.623367 3.367343 2.216400 7 C 3.923581 3.752234 2.794118 1.446730 2.550862 8 C 4.747421 4.882261 3.242342 2.547327 3.835636 9 C 6.086943 6.064035 4.646527 3.727989 4.859923 10 S 7.665307 7.758892 6.102264 5.412966 6.593747 11 C 8.528331 8.347740 7.151477 6.080099 7.026927 12 C 7.840105 7.470334 6.657047 5.333863 6.086940 13 C 9.971149 9.790399 8.570456 7.526823 8.460092 14 C 6.427328 6.101310 5.253094 3.923929 4.743441 15 H 4.622143 5.057295 2.936506 2.883855 4.261320 16 H 3.347611 2.214498 3.629785 2.169752 1.084964 17 S 5.235622 4.648157 4.444643 2.793238 3.232468 18 C 10.822793 10.777532 9.312029 8.460092 9.502684 19 C 12.188232 12.085522 10.705759 9.790399 10.777532 20 C 12.441287 12.188231 11.072316 9.971149 10.822792 21 S 11.072316 10.705758 9.820042 8.570455 9.312029 22 H 10.574517 10.665833 8.981947 8.321826 9.466120 23 H 13.026860 12.993825 11.492327 10.675826 11.714256 24 H 8.453234 7.929832 7.417689 5.953021 6.513079 25 H 1.081572 2.210042 2.459273 3.562104 3.374762 26 H 13.430718 13.126568 12.096684 10.945278 11.744047 6 7 8 9 10 6 H 0.000000 7 C 4.720254 0.000000 8 C 5.914647 1.380425 0.000000 9 C 7.040707 2.320484 1.415937 0.000000 10 S 8.757759 4.044780 2.921381 1.745198 0.000000 11 C 9.243324 4.633379 3.929499 2.513572 1.774744 12 C 8.283424 3.929499 3.636602 2.361387 2.617982 13 C 10.675826 6.080099 5.333863 3.923928 2.793238 14 C 6.955772 2.513573 2.361387 1.391825 2.588190 15 H 6.134505 2.171965 1.084119 2.219888 3.281676 16 H 2.622118 2.886819 4.264184 5.034632 6.775284 17 S 5.391034 1.774744 2.617982 2.588190 4.189476 18 C 11.714256 7.026927 6.086940 4.743441 3.232469 19 C 12.993824 8.347740 7.470334 6.101310 4.648158 20 C 13.026860 8.528331 7.840105 6.427327 5.235622 21 S 11.492326 7.151477 6.657047 5.253093 4.444643 22 H 11.650936 6.930690 5.836373 4.610331 2.916411 23 H 13.927364 9.243324 8.283424 6.955772 5.391035 24 H 8.647666 4.630898 4.567896 3.386625 3.665379 25 H 2.639932 4.946802 5.657672 7.034678 8.549596 26 H 13.934764 9.509175 8.874928 7.459427 6.312006 11 12 13 14 15 11 C 0.000000 12 C 1.380425 0.000000 13 C 1.446730 2.547327 0.000000 14 C 2.320483 1.415937 3.727989 0.000000 15 H 4.630898 4.567896 5.953021 3.386626 0.000000 16 H 6.930689 5.836373 8.321825 4.610330 4.897189 17 S 4.044780 2.921381 5.412966 1.745198 3.665379 18 C 2.550862 3.835636 1.379807 4.859923 6.513079 19 C 3.752233 4.882261 2.346174 6.064035 7.929832 20 C 3.923581 4.747421 2.509091 6.086942 8.453234 21 S 2.794117 3.242342 1.757965 4.646527 7.417688 22 H 2.886819 4.264184 2.169752 5.034632 6.089348 23 H 4.720254 5.914647 3.367343 7.040707 8.647666 24 H 2.171965 1.084119 2.883854 2.219888 5.554916 25 H 9.509175 8.874928 10.945278 7.459428 5.390617 26 H 4.946802 5.657672 3.562104 7.034677 9.514776 16 17 18 19 20 16 H 0.000000 17 S 2.916411 0.000000 18 C 9.466120 6.593747 0.000000 19 C 10.665833 7.758892 1.423106 0.000000 20 C 10.574516 7.665307 2.326044 1.367388 0.000000 21 S 8.981945 6.102263 2.579386 2.575513 1.735872 22 H 9.553437 6.775285 1.084964 2.214498 3.347611 23 H 11.650935 8.757759 2.216400 1.084518 2.163207 24 H 6.089348 3.281677 4.261320 5.057294 4.622142 25 H 4.354209 6.312006 11.744047 13.126569 13.430718 26 H 11.438360 8.549596 3.374762 2.210042 1.081572 21 22 23 24 25 21 S 0.000000 22 H 3.629786 0.000000 23 H 3.623368 2.622118 0.000000 24 H 2.936505 4.897190 6.134505 0.000000 25 H 12.096683 11.438361 13.934765 9.514776 0.000000 26 H 2.459273 4.354209 2.639931 5.390616 14.433375 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.209680 0.369165 -0.000013 2 6 0 5.963442 -0.975869 0.000337 3 16 0 4.737728 1.289279 -0.000318 4 6 0 3.759507 -0.171380 0.000079 5 6 0 4.574300 -1.284924 0.000380 6 1 0 6.746281 -1.726431 0.000557 7 6 0 2.314456 -0.101708 0.000035 8 6 0 1.506774 1.017767 -0.000011 9 6 0 0.130859 0.683498 -0.000032 10 16 0 -1.356826 1.595917 -0.000039 11 6 0 -2.314456 0.101708 0.000035 12 6 0 -1.506774 -1.017767 -0.000014 13 6 0 -3.759507 0.171380 0.000079 14 6 0 -0.130859 -0.683498 -0.000033 15 1 0 1.896070 2.029579 0.000007 16 1 0 4.187335 -2.298535 0.000653 17 16 0 1.356826 -1.595917 -0.000041 18 6 0 -4.574300 1.284924 0.000376 19 6 0 -5.963442 0.975868 0.000337 20 6 0 -6.209680 -0.369166 -0.000011 21 16 0 -4.737728 -1.289279 -0.000317 22 1 0 -4.187336 2.298535 0.000647 23 1 0 -6.746281 1.726430 0.000555 24 1 0 -1.896070 -2.029579 0.000002 25 1 0 7.162779 0.880438 -0.000123 26 1 0 -7.162779 -0.880439 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2687171 0.1099925 0.1012174 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.4514819679 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.35D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-9233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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. SCF Done: E(RB3LYP) = -2131.03179641 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190923 0.000089725 -0.000017156 2 6 -0.000050560 0.000005895 0.000002100 3 16 -0.000130030 -0.000017485 0.000005106 4 6 0.000052107 -0.000059781 0.000008265 5 6 -0.000021925 0.000023971 -0.000004226 6 1 0.000016354 -0.000019003 0.000001608 7 6 -0.000030584 0.000086508 -0.000005286 8 6 -0.000083655 -0.000050915 0.000006448 9 6 0.000232118 0.000150418 -0.000025425 10 16 -0.000153929 -0.000071819 0.000011697 11 6 0.000030899 -0.000085219 0.000014645 12 6 0.000083406 0.000050143 -0.000012119 13 6 -0.000051967 0.000060388 -0.000003312 14 6 -0.000232096 -0.000150034 0.000028413 15 1 0.000010923 0.000003757 -0.000001615 16 1 -0.000020744 -0.000008912 0.000001318 17 16 0.000153859 0.000071142 -0.000016739 18 6 0.000021810 -0.000024484 0.000000301 19 6 0.000050648 -0.000005600 0.000000259 20 6 -0.000190857 -0.000089536 0.000018543 21 16 0.000129954 0.000017131 -0.000008192 22 1 0.000020689 0.000008776 -0.000002358 23 1 -0.000016371 0.000018927 -0.000002138 24 1 -0.000010970 -0.000003954 0.000000089 25 1 -0.000013344 -0.000023600 0.000003337 26 1 0.000013341 0.000023561 -0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232118 RMS 0.000071310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000159110 RMS 0.000030235 Search for a local minimum. Step number 6 out of a maximum of 153 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 2 3 4 5 6 DE= -3.03D-06 DEPred=-2.62D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-03 DXNew= 1.4270D+00 1.4720D-02 Trust test= 1.16D+00 RLast= 4.91D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01177 0.01177 0.01628 0.01640 0.01728 Eigenvalues --- 0.01728 0.01913 0.01913 0.01919 0.01919 Eigenvalues --- 0.01942 0.01959 0.01987 0.01988 0.02000 Eigenvalues --- 0.02000 0.02071 0.02130 0.02145 0.02145 Eigenvalues --- 0.02179 0.02179 0.02286 0.12808 0.14242 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16038 0.18770 0.22129 0.22554 0.23696 Eigenvalues --- 0.23791 0.23940 0.24706 0.25000 0.25000 Eigenvalues --- 0.25000 0.25142 0.27275 0.30930 0.31729 Eigenvalues --- 0.35752 0.35763 0.35775 0.35782 0.35786 Eigenvalues --- 0.35793 0.35817 0.35865 0.35868 0.36649 Eigenvalues --- 0.36952 0.38043 0.38906 0.39039 0.39338 Eigenvalues --- 0.39625 0.41751 0.42560 0.42759 0.42972 Eigenvalues --- 0.43130 0.43403 0.43944 0.44903 0.45635 Eigenvalues --- 0.46181 0.51560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.50683241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23829 -0.26046 0.02217 Iteration 1 RMS(Cart)= 0.00016549 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58399 0.00000 0.00006 -0.00005 0.00001 2.58400 R2 3.28032 -0.00013 -0.00023 -0.00023 -0.00046 3.27986 R3 2.04388 0.00000 0.00002 -0.00002 0.00000 2.04387 R4 2.68928 -0.00003 0.00002 -0.00008 -0.00007 2.68921 R5 2.04944 0.00000 -0.00001 0.00002 0.00001 2.04945 R6 3.32207 0.00004 -0.00001 0.00012 0.00011 3.32219 R7 2.60746 0.00001 0.00000 0.00003 0.00003 2.60749 R8 2.73392 -0.00002 -0.00008 -0.00002 -0.00010 2.73383 R9 2.05029 0.00000 0.00002 -0.00001 0.00001 2.05030 R10 2.60863 -0.00004 0.00010 -0.00015 -0.00005 2.60857 R11 3.35378 0.00002 -0.00004 0.00009 0.00006 3.35384 R12 2.67573 0.00005 -0.00001 0.00017 0.00016 2.67589 R13 2.04869 0.00000 -0.00002 0.00001 -0.00001 2.04868 R14 3.29795 -0.00016 -0.00030 -0.00030 -0.00059 3.29735 R15 2.63017 0.00005 -0.00011 0.00012 0.00002 2.63018 R16 3.35378 0.00002 -0.00004 0.00009 0.00006 3.35384 R17 2.60863 -0.00004 0.00010 -0.00015 -0.00005 2.60857 R18 2.73392 -0.00002 -0.00008 -0.00002 -0.00010 2.73383 R19 2.67573 0.00005 -0.00001 0.00017 0.00016 2.67589 R20 2.04869 0.00000 -0.00002 0.00001 -0.00001 2.04868 R21 2.60746 0.00001 0.00000 0.00003 0.00003 2.60749 R22 3.32207 0.00004 -0.00001 0.00012 0.00011 3.32219 R23 3.29795 -0.00016 -0.00030 -0.00030 -0.00059 3.29735 R24 2.68928 -0.00003 0.00002 -0.00008 -0.00007 2.68921 R25 2.05029 0.00000 0.00002 -0.00001 0.00001 2.05030 R26 2.58399 0.00000 0.00006 -0.00005 0.00001 2.58400 R27 2.04944 0.00000 -0.00001 0.00002 0.00001 2.04945 R28 3.28032 -0.00013 -0.00023 -0.00023 -0.00046 3.27986 R29 2.04388 0.00000 0.00002 -0.00002 0.00000 2.04387 A1 1.94840 0.00005 -0.00011 0.00026 0.00015 1.94855 A2 2.24423 -0.00006 -0.00009 -0.00026 -0.00035 2.24388 A3 2.09056 0.00001 0.00019 0.00000 0.00019 2.09075 A4 1.97078 -0.00002 0.00005 -0.00015 -0.00010 1.97068 A5 2.15408 0.00004 0.00014 0.00020 0.00034 2.15442 A6 2.15833 -0.00002 -0.00019 -0.00005 -0.00024 2.15808 A7 1.60223 -0.00001 0.00016 -0.00015 0.00001 1.60225 A8 1.91979 -0.00001 -0.00013 0.00003 -0.00009 1.91970 A9 2.11273 -0.00002 0.00002 -0.00014 -0.00012 2.11261 A10 2.25067 0.00004 0.00011 0.00011 0.00022 2.25088 A11 1.98358 0.00000 0.00002 0.00001 0.00003 1.98360 A12 2.15440 -0.00002 -0.00016 -0.00010 -0.00026 2.15414 A13 2.14521 0.00002 0.00014 0.00009 0.00023 2.14544 A14 2.24397 0.00002 0.00002 0.00012 0.00014 2.24411 A15 2.09257 -0.00001 0.00002 -0.00003 -0.00001 2.09256 A16 1.94665 -0.00001 -0.00004 -0.00009 -0.00013 1.94651 A17 1.95747 0.00000 -0.00005 0.00007 0.00001 1.95748 A18 2.14930 0.00001 0.00018 -0.00005 0.00014 2.14944 A19 2.17641 -0.00001 -0.00013 -0.00002 -0.00015 2.17627 A20 2.35311 0.00001 -0.00008 0.00009 0.00001 2.35313 A21 1.99829 -0.00004 -0.00002 -0.00009 -0.00011 1.99818 A22 1.93178 0.00003 0.00009 0.00000 0.00010 1.93188 A23 1.59059 0.00003 0.00002 0.00011 0.00013 1.59072 A24 1.94665 -0.00001 -0.00004 -0.00009 -0.00013 1.94651 A25 2.09257 -0.00001 0.00002 -0.00003 -0.00001 2.09256 A26 2.24397 0.00002 0.00002 0.00012 0.00014 2.24411 A27 1.95747 0.00000 -0.00005 0.00007 0.00001 1.95748 A28 2.14930 0.00001 0.00018 -0.00005 0.00014 2.14944 A29 2.17641 -0.00001 -0.00013 -0.00002 -0.00015 2.17627 A30 2.25067 0.00004 0.00011 0.00011 0.00022 2.25088 A31 2.11273 -0.00002 0.00002 -0.00014 -0.00012 2.11261 A32 1.91979 -0.00001 -0.00013 0.00003 -0.00009 1.91970 A33 1.99829 -0.00004 -0.00002 -0.00009 -0.00011 1.99818 A34 1.93178 0.00003 0.00009 0.00000 0.00010 1.93188 A35 2.35312 0.00001 -0.00008 0.00009 0.00001 2.35313 A36 1.59059 0.00003 0.00002 0.00011 0.00013 1.59072 A37 1.98358 0.00000 0.00002 0.00001 0.00003 1.98360 A38 2.14521 0.00002 0.00014 0.00009 0.00023 2.14544 A39 2.15440 -0.00002 -0.00016 -0.00010 -0.00026 2.15414 A40 1.97078 -0.00002 0.00005 -0.00015 -0.00010 1.97068 A41 2.15833 -0.00002 -0.00019 -0.00005 -0.00024 2.15808 A42 2.15408 0.00004 0.00014 0.00020 0.00034 2.15442 A43 1.94840 0.00005 -0.00010 0.00026 0.00015 1.94855 A44 2.24423 -0.00006 -0.00009 -0.00026 -0.00035 2.24388 A45 2.09056 0.00001 0.00019 0.00000 0.00019 2.09075 A46 1.60223 -0.00001 0.00016 -0.00015 0.00001 1.60225 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14158 D3 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00002 D8 -3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14156 D9 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 D11 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D13 0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00003 D14 -3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14155 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D17 -0.00026 0.00000 0.00000 -0.00006 -0.00006 -0.00032 D18 3.14128 0.00000 -0.00002 0.00006 0.00004 3.14131 D19 3.14136 0.00000 0.00001 -0.00012 -0.00011 3.14124 D20 -0.00029 0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D21 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D23 0.00006 0.00000 0.00003 -0.00014 -0.00012 -0.00006 D24 -3.14157 0.00000 0.00002 -0.00009 -0.00007 3.14154 D25 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D26 -0.00006 0.00000 -0.00003 0.00013 0.00011 0.00005 D27 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D28 -0.00002 0.00000 -0.00002 0.00008 0.00007 0.00005 D29 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D30 -3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14155 D31 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D32 0.00004 0.00000 0.00002 -0.00008 -0.00007 -0.00002 D33 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14155 D34 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 D35 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 D36 3.14158 0.00000 -0.00001 0.00005 0.00003 -3.14157 D37 -0.00006 0.00000 -0.00003 0.00013 0.00011 0.00005 D38 3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14158 D39 0.00006 0.00000 0.00003 -0.00015 -0.00012 -0.00006 D40 -3.14157 0.00000 0.00002 -0.00009 -0.00008 3.14154 D41 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D42 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D43 -0.00028 0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D44 3.14128 0.00000 -0.00002 0.00006 0.00004 3.14132 D45 3.14136 0.00000 0.00001 -0.00013 -0.00012 3.14124 D46 -0.00026 0.00000 0.00000 -0.00006 -0.00006 -0.00032 D47 -0.00002 0.00000 -0.00002 0.00009 0.00007 0.00005 D48 3.14155 0.00000 0.00000 0.00005 0.00004 -3.14159 D49 -3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14155 D50 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D51 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D52 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D53 0.00004 0.00000 0.00001 -0.00008 -0.00007 -0.00003 D54 -3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14155 D55 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D56 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D57 0.00004 0.00000 0.00002 -0.00008 -0.00007 -0.00002 D58 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D59 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D60 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D61 -3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14156 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D64 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D65 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14158 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00003 0.00000 0.00001 -0.00004 -0.00004 -0.00001 D68 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.537002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3674 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7359 -DE/DX = -0.0001 ! ! R3 R(1,25) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4231 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0845 -DE/DX = 0.0 ! ! R6 R(3,4) 1.758 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4467 -DE/DX = 0.0 ! ! R9 R(5,16) 1.085 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3804 -DE/DX = 0.0 ! ! R11 R(7,17) 1.7747 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4159 -DE/DX = 0.0001 ! ! R13 R(8,15) 1.0841 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7452 -DE/DX = -0.0002 ! ! R15 R(9,14) 1.3918 -DE/DX = 0.0 ! ! R16 R(10,11) 1.7747 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3804 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4467 -DE/DX = 0.0 ! ! R19 R(12,14) 1.4159 -DE/DX = 0.0001 ! ! R20 R(12,24) 1.0841 -DE/DX = 0.0 ! ! R21 R(13,18) 1.3798 -DE/DX = 0.0 ! ! R22 R(13,21) 1.758 -DE/DX = 0.0 ! ! R23 R(14,17) 1.7452 -DE/DX = -0.0002 ! ! R24 R(18,19) 1.4231 -DE/DX = 0.0 ! ! R25 R(18,22) 1.085 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3674 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0845 -DE/DX = 0.0 ! ! R28 R(20,21) 1.7359 -DE/DX = -0.0001 ! ! R29 R(20,26) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.635 -DE/DX = 0.0 ! ! A2 A(2,1,25) 128.5849 -DE/DX = -0.0001 ! ! A3 A(3,1,25) 119.7801 -DE/DX = 0.0 ! ! A4 A(1,2,5) 112.9172 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4198 -DE/DX = 0.0 ! ! A6 A(5,2,6) 123.663 -DE/DX = 0.0 ! ! A7 A(1,3,4) 91.8013 -DE/DX = 0.0 ! ! A8 A(3,4,5) 109.996 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.0504 -DE/DX = 0.0 ! ! A10 A(5,4,7) 128.9537 -DE/DX = 0.0 ! ! A11 A(2,5,4) 113.6505 -DE/DX = 0.0 ! ! A12 A(2,5,16) 123.4381 -DE/DX = 0.0 ! ! A13 A(4,5,16) 122.9114 -DE/DX = 0.0 ! ! A14 A(4,7,8) 128.5701 -DE/DX = 0.0 ! ! A15 A(4,7,17) 119.8952 -DE/DX = 0.0 ! ! A16 A(8,7,17) 111.5346 -DE/DX = 0.0 ! ! A17 A(7,8,9) 112.1547 -DE/DX = 0.0 ! ! A18 A(7,8,15) 123.1459 -DE/DX = 0.0 ! ! A19 A(9,8,15) 124.6994 -DE/DX = 0.0 ! ! A20 A(8,9,10) 134.8236 -DE/DX = 0.0 ! ! A21 A(8,9,14) 114.4935 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.683 -DE/DX = 0.0 ! ! A23 A(9,10,11) 91.1342 -DE/DX = 0.0 ! ! A24 A(10,11,12) 111.5346 -DE/DX = 0.0 ! ! A25 A(10,11,13) 119.8952 -DE/DX = 0.0 ! ! A26 A(12,11,13) 128.5701 -DE/DX = 0.0 ! ! A27 A(11,12,14) 112.1547 -DE/DX = 0.0 ! ! A28 A(11,12,24) 123.1459 -DE/DX = 0.0 ! ! A29 A(14,12,24) 124.6994 -DE/DX = 0.0 ! ! A30 A(11,13,18) 128.9537 -DE/DX = 0.0 ! ! A31 A(11,13,21) 121.0503 -DE/DX = 0.0 ! ! A32 A(18,13,21) 109.996 -DE/DX = 0.0 ! ! A33 A(9,14,12) 114.4935 -DE/DX = 0.0 ! ! A34 A(9,14,17) 110.683 -DE/DX = 0.0 ! ! A35 A(12,14,17) 134.8236 -DE/DX = 0.0 ! ! A36 A(7,17,14) 91.1342 -DE/DX = 0.0 ! ! A37 A(13,18,19) 113.6505 -DE/DX = 0.0 ! ! A38 A(13,18,22) 122.9114 -DE/DX = 0.0 ! ! A39 A(19,18,22) 123.4381 -DE/DX = 0.0 ! ! A40 A(18,19,20) 112.9172 -DE/DX = 0.0 ! ! A41 A(18,19,23) 123.663 -DE/DX = 0.0 ! ! A42 A(20,19,23) 123.4198 -DE/DX = 0.0 ! ! A43 A(19,20,21) 111.6351 -DE/DX = 0.0 ! ! A44 A(19,20,26) 128.5849 -DE/DX = -0.0001 ! ! A45 A(21,20,26) 119.7801 -DE/DX = 0.0 ! ! A46 A(13,21,20) 91.8013 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0007 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0008 -DE/DX = 0.0 ! ! D3 D(25,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D4 D(25,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0015 -DE/DX = 0.0 ! ! D6 D(25,1,3,4) -179.9992 -DE/DX = 0.0 ! ! D7 D(1,2,5,4) -0.0008 -DE/DX = 0.0 ! ! D8 D(1,2,5,16) -179.999 -DE/DX = 0.0 ! ! D9 D(6,2,5,4) -180.0007 -DE/DX = 0.0 ! ! D10 D(6,2,5,16) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D12 D(1,3,4,7) 179.9993 -DE/DX = 0.0 ! ! D13 D(3,4,5,2) 0.0019 -DE/DX = 0.0 ! ! D14 D(3,4,5,16) 180.0001 -DE/DX = 0.0 ! ! D15 D(7,4,5,2) 180.0005 -DE/DX = 0.0 ! ! D16 D(7,4,5,16) -0.0013 -DE/DX = 0.0 ! ! D17 D(3,4,7,8) -0.0151 -DE/DX = 0.0 ! ! D18 D(3,4,7,17) 179.982 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 179.9864 -DE/DX = 0.0 ! ! D20 D(5,4,7,17) -0.0165 -DE/DX = 0.0 ! ! D21 D(4,7,8,9) 180.0005 -DE/DX = 0.0 ! ! D22 D(4,7,8,15) -0.0017 -DE/DX = 0.0 ! ! D23 D(17,7,8,9) 0.0032 -DE/DX = 0.0 ! ! D24 D(17,7,8,15) 180.001 -DE/DX = 0.0 ! ! D25 D(4,7,17,14) -180.0009 -DE/DX = 0.0 ! ! D26 D(8,7,17,14) -0.0033 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) -180.0023 -DE/DX = 0.0 ! ! D28 D(7,8,9,14) -0.0014 -DE/DX = 0.0 ! ! D29 D(15,8,9,10) 0.0 -DE/DX = 0.0 ! ! D30 D(15,8,9,14) -179.9991 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) -179.9966 -DE/DX = 0.0 ! ! D32 D(14,9,10,11) 0.0025 -DE/DX = 0.0 ! ! D33 D(8,9,14,12) 179.9982 -DE/DX = 0.0 ! ! D34 D(8,9,14,17) -0.0012 -DE/DX = 0.0 ! ! D35 D(10,9,14,12) -0.0012 -DE/DX = 0.0 ! ! D36 D(10,9,14,17) -180.0005 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) -0.0034 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) -180.0009 -DE/DX = 0.0 ! ! D39 D(10,11,12,14) 0.0033 -DE/DX = 0.0 ! ! D40 D(10,11,12,24) 180.0011 -DE/DX = 0.0 ! ! D41 D(13,11,12,14) 180.0006 -DE/DX = 0.0 ! ! D42 D(13,11,12,24) -0.0017 -DE/DX = 0.0 ! ! D43 D(10,11,13,18) -0.0162 -DE/DX = 0.0 ! ! D44 D(10,11,13,21) 179.9821 -DE/DX = 0.0 ! ! D45 D(12,11,13,18) 179.9867 -DE/DX = 0.0 ! ! D46 D(12,11,13,21) -0.0149 -DE/DX = 0.0 ! ! D47 D(11,12,14,9) -0.0014 -DE/DX = 0.0 ! ! D48 D(11,12,14,17) -180.0023 -DE/DX = 0.0 ! ! D49 D(24,12,14,9) -179.9991 -DE/DX = 0.0 ! ! D50 D(24,12,14,17) 0.0 -DE/DX = 0.0 ! ! D51 D(11,13,18,19) 180.0006 -DE/DX = 0.0 ! ! D52 D(11,13,18,22) -0.0012 -DE/DX = 0.0 ! ! D53 D(21,13,18,19) 0.0021 -DE/DX = 0.0 ! ! D54 D(21,13,18,22) 180.0002 -DE/DX = 0.0 ! ! D55 D(11,13,21,20) 179.9993 -DE/DX = 0.0 ! ! D56 D(18,13,21,20) -0.0021 -DE/DX = 0.0 ! ! D57 D(9,14,17,7) 0.0025 -DE/DX = 0.0 ! ! D58 D(12,14,17,7) -179.9967 -DE/DX = 0.0 ! ! D59 D(13,18,19,20) -0.0009 -DE/DX = 0.0 ! ! D60 D(13,18,19,23) -180.0007 -DE/DX = 0.0 ! ! D61 D(22,18,19,20) -179.9991 -DE/DX = 0.0 ! ! D62 D(22,18,19,23) 0.0011 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) -0.0007 -DE/DX = 0.0 ! ! D64 D(18,19,20,26) 180.0002 -DE/DX = 0.0 ! ! D65 D(23,19,20,21) -180.0009 -DE/DX = 0.0 ! ! D66 D(23,19,20,26) 0.0 -DE/DX = 0.0 ! ! D67 D(19,20,21,13) 0.0016 -DE/DX = 0.0 ! ! D68 D(26,20,21,13) -179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.182559 0.400714 0.190743 2 6 0 -5.940440 -0.935315 0.352465 3 16 0 -4.708698 1.302993 0.026803 4 6 0 -3.735345 -0.152952 0.179283 5 6 0 -4.552983 -1.251788 0.346305 6 1 0 -6.725068 -1.674302 0.472628 7 6 0 -2.290888 -0.094126 0.123498 8 6 0 -1.480348 1.010612 -0.044295 9 6 0 -0.106183 0.669231 -0.046774 10 16 0 1.383371 1.563726 -0.210548 11 6 0 2.336056 0.074689 -0.052836 12 6 0 1.525519 -1.030037 0.115051 13 6 0 3.780509 0.133504 -0.108707 14 6 0 0.151355 -0.688651 0.117570 15 1 0 -1.866442 2.017068 -0.159591 16 1 0 -4.169234 -2.260048 0.461615 17 16 0 -1.338199 -1.583144 0.281359 18 6 0 4.598128 1.232264 -0.276323 19 6 0 5.985588 0.915801 -0.282401 20 6 0 6.227730 -0.420140 -0.119988 21 16 0 4.753888 -1.322341 0.044559 22 1 0 4.214361 2.240455 -0.392172 23 1 0 6.770201 1.654732 -0.402999 24 1 0 1.911612 -2.036497 0.230314 25 1 0 -7.133617 0.914682 0.157212 26 1 0 7.178795 -0.934081 -0.086240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367388 0.000000 3 S 1.735872 2.575513 0.000000 4 C 2.509091 2.346174 1.757965 0.000000 5 C 2.326044 1.423106 2.579386 1.379807 0.000000 6 H 2.163207 1.084518 3.623367 3.367343 2.216400 7 C 3.923581 3.752234 2.794118 1.446730 2.550862 8 C 4.747421 4.882261 3.242342 2.547327 3.835636 9 C 6.086943 6.064035 4.646527 3.727989 4.859923 10 S 7.665307 7.758892 6.102264 5.412966 6.593747 11 C 8.528331 8.347740 7.151477 6.080099 7.026927 12 C 7.840105 7.470334 6.657047 5.333863 6.086940 13 C 9.971149 9.790399 8.570456 7.526823 8.460092 14 C 6.427328 6.101310 5.253094 3.923929 4.743441 15 H 4.622143 5.057295 2.936506 2.883855 4.261320 16 H 3.347611 2.214498 3.629785 2.169752 1.084964 17 S 5.235622 4.648157 4.444643 2.793238 3.232468 18 C 10.822793 10.777532 9.312029 8.460092 9.502684 19 C 12.188232 12.085522 10.705759 9.790399 10.777532 20 C 12.441287 12.188231 11.072316 9.971149 10.822792 21 S 11.072316 10.705758 9.820042 8.570455 9.312029 22 H 10.574517 10.665833 8.981947 8.321826 9.466120 23 H 13.026860 12.993825 11.492327 10.675826 11.714256 24 H 8.453234 7.929832 7.417689 5.953021 6.513079 25 H 1.081572 2.210042 2.459273 3.562104 3.374762 26 H 13.430718 13.126568 12.096684 10.945278 11.744047 6 7 8 9 10 6 H 0.000000 7 C 4.720254 0.000000 8 C 5.914647 1.380425 0.000000 9 C 7.040707 2.320484 1.415937 0.000000 10 S 8.757759 4.044780 2.921381 1.745198 0.000000 11 C 9.243324 4.633379 3.929499 2.513572 1.774744 12 C 8.283424 3.929499 3.636602 2.361387 2.617982 13 C 10.675826 6.080099 5.333863 3.923928 2.793238 14 C 6.955772 2.513573 2.361387 1.391825 2.588190 15 H 6.134505 2.171965 1.084119 2.219888 3.281676 16 H 2.622118 2.886819 4.264184 5.034632 6.775284 17 S 5.391034 1.774744 2.617982 2.588190 4.189476 18 C 11.714256 7.026927 6.086940 4.743441 3.232469 19 C 12.993824 8.347740 7.470334 6.101310 4.648158 20 C 13.026860 8.528331 7.840105 6.427327 5.235622 21 S 11.492326 7.151477 6.657047 5.253093 4.444643 22 H 11.650936 6.930690 5.836373 4.610331 2.916411 23 H 13.927364 9.243324 8.283424 6.955772 5.391035 24 H 8.647666 4.630898 4.567896 3.386625 3.665379 25 H 2.639932 4.946802 5.657672 7.034678 8.549596 26 H 13.934764 9.509175 8.874928 7.459427 6.312006 11 12 13 14 15 11 C 0.000000 12 C 1.380425 0.000000 13 C 1.446730 2.547327 0.000000 14 C 2.320483 1.415937 3.727989 0.000000 15 H 4.630898 4.567896 5.953021 3.386626 0.000000 16 H 6.930689 5.836373 8.321825 4.610330 4.897189 17 S 4.044780 2.921381 5.412966 1.745198 3.665379 18 C 2.550862 3.835636 1.379807 4.859923 6.513079 19 C 3.752233 4.882261 2.346174 6.064035 7.929832 20 C 3.923581 4.747421 2.509091 6.086942 8.453234 21 S 2.794117 3.242342 1.757965 4.646527 7.417688 22 H 2.886819 4.264184 2.169752 5.034632 6.089348 23 H 4.720254 5.914647 3.367343 7.040707 8.647666 24 H 2.171965 1.084119 2.883854 2.219888 5.554916 25 H 9.509175 8.874928 10.945278 7.459428 5.390617 26 H 4.946802 5.657672 3.562104 7.034677 9.514776 16 17 18 19 20 16 H 0.000000 17 S 2.916411 0.000000 18 C 9.466120 6.593747 0.000000 19 C 10.665833 7.758892 1.423106 0.000000 20 C 10.574516 7.665307 2.326044 1.367388 0.000000 21 S 8.981945 6.102263 2.579386 2.575513 1.735872 22 H 9.553437 6.775285 1.084964 2.214498 3.347611 23 H 11.650935 8.757759 2.216400 1.084518 2.163207 24 H 6.089348 3.281677 4.261320 5.057294 4.622142 25 H 4.354209 6.312006 11.744047 13.126569 13.430718 26 H 11.438360 8.549596 3.374762 2.210042 1.081572 21 22 23 24 25 21 S 0.000000 22 H 3.629786 0.000000 23 H 3.623368 2.622118 0.000000 24 H 2.936505 4.897190 6.134505 0.000000 25 H 12.096683 11.438361 13.934765 9.514776 0.000000 26 H 2.459273 4.354209 2.639931 5.390616 14.433375 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 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 6 0 6.209680 0.369165 -0.000013 2 6 0 5.963442 -0.975869 0.000337 3 16 0 4.737728 1.289279 -0.000318 4 6 0 3.759507 -0.171380 0.000079 5 6 0 4.574300 -1.284924 0.000380 6 1 0 6.746281 -1.726431 0.000557 7 6 0 2.314456 -0.101708 0.000035 8 6 0 1.506774 1.017767 -0.000011 9 6 0 0.130859 0.683498 -0.000032 10 16 0 -1.356826 1.595917 -0.000039 11 6 0 -2.314456 0.101708 0.000035 12 6 0 -1.506774 -1.017767 -0.000014 13 6 0 -3.759507 0.171380 0.000079 14 6 0 -0.130859 -0.683498 -0.000033 15 1 0 1.896070 2.029579 0.000007 16 1 0 4.187335 -2.298535 0.000653 17 16 0 1.356826 -1.595917 -0.000041 18 6 0 -4.574300 1.284924 0.000376 19 6 0 -5.963442 0.975868 0.000337 20 6 0 -6.209680 -0.369166 -0.000011 21 16 0 -4.737728 -1.289279 -0.000317 22 1 0 -4.187336 2.298535 0.000647 23 1 0 -6.746281 1.726430 0.000555 24 1 0 -1.896070 -2.029579 0.000002 25 1 0 7.162779 0.880438 -0.000123 26 1 0 -7.162779 -0.880439 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2687171 0.1099925 0.1012174 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.91350 -88.91350 -88.91176 -88.91176 -10.23860 Alpha occ. eigenvalues -- -10.23860 -10.23347 -10.23346 -10.22617 -10.22560 Alpha occ. eigenvalues -- -10.21974 -10.21974 -10.20771 -10.20771 -10.19884 Alpha occ. eigenvalues -- -10.19884 -10.19825 -10.19825 -7.97407 -7.97405 Alpha occ. eigenvalues -- -7.97295 -7.97295 -5.93852 -5.93851 -5.93713 Alpha occ. eigenvalues -- -5.93713 -5.93496 -5.93495 -5.93341 -5.93341 Alpha occ. eigenvalues -- -5.93021 -5.93021 -5.92975 -5.92975 -0.91286 Alpha occ. eigenvalues -- -0.88912 -0.88108 -0.84415 -0.76943 -0.76825 Alpha occ. eigenvalues -- -0.74069 -0.73771 -0.73541 -0.70845 -0.68470 Alpha occ. eigenvalues -- -0.62191 -0.58467 -0.57370 -0.56168 -0.54344 Alpha occ. eigenvalues -- -0.52985 -0.52545 -0.51578 -0.50020 -0.47109 Alpha occ. eigenvalues -- -0.43313 -0.42763 -0.41968 -0.40570 -0.40321 Alpha occ. eigenvalues -- -0.39868 -0.39544 -0.39542 -0.39022 -0.38024 Alpha occ. eigenvalues -- -0.37576 -0.36544 -0.34813 -0.34210 -0.33929 Alpha occ. eigenvalues -- -0.33371 -0.28892 -0.27869 -0.25685 -0.25601 Alpha occ. eigenvalues -- -0.23350 -0.23260 -0.18633 Alpha virt. eigenvalues -- -0.06629 -0.02782 0.00970 0.01616 0.01886 Alpha virt. eigenvalues -- 0.02010 0.02584 0.04195 0.05966 0.07039 Alpha virt. eigenvalues -- 0.08048 0.09055 0.09241 0.09380 0.09785 Alpha virt. eigenvalues -- 0.11452 0.12850 0.15093 0.16002 0.17163 Alpha virt. eigenvalues -- 0.18398 0.18587 0.19135 0.20261 0.20290 Alpha virt. eigenvalues -- 0.23344 0.23670 0.24703 0.26618 0.27493 Alpha virt. eigenvalues -- 0.29005 0.30199 0.30447 0.30935 0.33240 Alpha virt. eigenvalues -- 0.35231 0.35447 0.35739 0.36251 0.36345 Alpha virt. eigenvalues -- 0.36784 0.37985 0.39230 0.40558 0.41490 Alpha virt. eigenvalues -- 0.42517 0.44248 0.44650 0.46269 0.47526 Alpha virt. eigenvalues -- 0.47748 0.48192 0.51064 0.52620 0.53574 Alpha virt. eigenvalues -- 0.53904 0.54419 0.55406 0.55452 0.56220 Alpha virt. eigenvalues -- 0.58269 0.58575 0.59575 0.60187 0.60406 Alpha virt. eigenvalues -- 0.60698 0.60896 0.60952 0.63429 0.64210 Alpha virt. eigenvalues -- 0.65297 0.66522 0.67660 0.68217 0.71386 Alpha virt. eigenvalues -- 0.72843 0.73306 0.76708 0.77000 0.78058 Alpha virt. eigenvalues -- 0.78166 0.78567 0.79886 0.79924 0.80621 Alpha virt. eigenvalues -- 0.81727 0.82188 0.82370 0.82804 0.83399 Alpha virt. eigenvalues -- 0.83626 0.84170 0.85106 0.87414 0.87648 Alpha virt. eigenvalues -- 0.88995 0.89087 0.90859 0.91426 0.91988 Alpha virt. eigenvalues -- 0.92159 0.93591 0.94013 0.94854 0.95325 Alpha virt. eigenvalues -- 0.98059 1.00160 1.01111 1.01608 1.01948 Alpha virt. eigenvalues -- 1.02529 1.03136 1.04739 1.05310 1.07402 Alpha virt. eigenvalues -- 1.08128 1.09251 1.10203 1.12687 1.14762 Alpha virt. eigenvalues -- 1.16379 1.18675 1.22289 1.23490 1.26390 Alpha virt. eigenvalues -- 1.28163 1.29366 1.30297 1.32420 1.35086 Alpha virt. eigenvalues -- 1.35187 1.38001 1.38607 1.39573 1.40745 Alpha virt. eigenvalues -- 1.44053 1.45055 1.45198 1.45954 1.48220 Alpha virt. eigenvalues -- 1.50088 1.52294 1.53643 1.55844 1.56894 Alpha virt. eigenvalues -- 1.61316 1.66869 1.70254 1.71786 1.76799 Alpha virt. eigenvalues -- 1.77030 1.79125 1.79718 1.83357 1.85188 Alpha virt. eigenvalues -- 1.85992 1.88841 1.91073 1.92027 1.94405 Alpha virt. eigenvalues -- 1.94934 1.95024 1.97778 1.98581 2.03652 Alpha virt. eigenvalues -- 2.08886 2.12454 2.14725 2.15077 2.15267 Alpha virt. eigenvalues -- 2.17545 2.20366 2.21017 2.22948 2.23857 Alpha virt. eigenvalues -- 2.24314 2.25491 2.25496 2.27677 2.28818 Alpha virt. eigenvalues -- 2.31430 2.34399 2.34893 2.37620 2.37790 Alpha virt. eigenvalues -- 2.43447 2.47710 2.48506 2.48596 2.49862 Alpha virt. eigenvalues -- 2.53516 2.56043 2.62860 2.63068 2.69873 Alpha virt. eigenvalues -- 2.76250 2.80688 2.88107 2.88584 2.91353 Alpha virt. eigenvalues -- 2.94825 2.96890 3.03681 3.04829 3.10310 Alpha virt. eigenvalues -- 3.14585 3.93909 3.94646 3.95069 3.95801 Alpha virt. eigenvalues -- 4.07529 4.07794 4.10817 4.10919 4.12330 Alpha virt. eigenvalues -- 4.14051 4.15918 4.25160 4.30967 4.39544 Alpha virt. eigenvalues -- 4.41614 4.49917 4.54971 4.56694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229255 0.584071 0.314699 -0.052182 -0.051415 -0.049066 2 C 0.584071 4.818649 -0.080678 -0.026784 0.497101 0.361562 3 S 0.314699 -0.080678 15.350539 0.324934 -0.093631 0.006894 4 C -0.052182 -0.026784 0.324934 5.127019 0.546853 0.004806 5 C -0.051415 0.497101 -0.093631 0.546853 4.934852 -0.036828 6 H -0.049066 0.361562 0.006894 0.004806 -0.036828 0.572301 7 C 0.003999 0.007016 -0.065088 0.357649 -0.023991 -0.000128 8 C 0.000076 -0.000236 -0.002863 -0.025768 0.005797 0.000000 9 C -0.000003 0.000001 0.000356 0.007540 -0.000235 0.000000 10 S 0.000000 0.000000 -0.000001 -0.000073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 12 C 0.000000 0.000000 0.000001 -0.000134 0.000002 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000001 -0.000003 0.000002 0.002865 0.000121 0.000000 15 H -0.000010 0.000007 0.005950 -0.007765 0.000051 0.000000 16 H 0.006255 -0.041643 0.006824 -0.049288 0.362619 -0.002336 17 S -0.000018 0.000125 0.003455 -0.059461 -0.002092 0.000004 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 25 H 0.356958 -0.022080 -0.035523 0.001897 0.004755 -0.003278 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003999 0.000076 -0.000003 0.000000 0.000000 0.000000 2 C 0.007016 -0.000236 0.000001 0.000000 0.000000 0.000000 3 S -0.065088 -0.002863 0.000356 -0.000001 0.000000 0.000001 4 C 0.357649 -0.025768 0.007540 -0.000073 0.000003 -0.000134 5 C -0.023991 0.005797 -0.000235 0.000000 0.000000 0.000002 6 H -0.000128 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.135044 0.520142 -0.025286 0.004644 -0.000027 0.001502 8 C 0.520142 5.065263 0.422406 -0.050285 0.001502 0.012987 9 C -0.025286 0.422406 5.075527 0.296494 -0.032781 -0.047664 10 S 0.004644 -0.050285 0.296494 15.391140 0.311579 -0.094529 11 C -0.000027 0.001502 -0.032781 0.311579 5.135043 0.520142 12 C 0.001502 0.012987 -0.047664 -0.094529 0.520142 5.065263 13 C 0.000003 -0.000134 0.002865 -0.059461 0.357649 -0.025768 14 C -0.032781 -0.047664 0.531901 -0.078685 -0.025286 0.422406 15 H -0.044943 0.361370 -0.037510 -0.000495 0.000023 -0.000153 16 H -0.009281 0.000021 0.000013 0.000000 0.000000 0.000000 17 S 0.311579 -0.094529 -0.078685 0.008994 0.004644 -0.050285 18 C 0.000000 0.000002 0.000121 -0.002092 -0.023991 0.005797 19 C 0.000000 0.000000 -0.000003 0.000125 0.007016 -0.000236 20 C 0.000000 0.000000 0.000001 -0.000018 0.003999 0.000076 21 S 0.000000 0.000001 0.000002 0.003455 -0.065088 -0.002863 22 H 0.000000 0.000000 0.000004 0.006148 -0.009281 0.000021 23 H 0.000000 0.000000 0.000000 0.000004 -0.000128 0.000000 24 H 0.000023 -0.000153 0.004823 0.005580 -0.044943 0.361370 25 H -0.000110 0.000002 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000002 -0.000110 0.000002 13 14 15 16 17 18 1 C 0.000000 0.000001 -0.000010 0.006255 -0.000018 0.000000 2 C 0.000000 -0.000003 0.000007 -0.041643 0.000125 0.000000 3 S 0.000000 0.000002 0.005950 0.006824 0.003455 0.000000 4 C 0.000000 0.002865 -0.007765 -0.049288 -0.059461 0.000000 5 C 0.000000 0.000121 0.000051 0.362619 -0.002092 0.000000 6 H 0.000000 0.000000 0.000000 -0.002336 0.000004 0.000000 7 C 0.000003 -0.032781 -0.044943 -0.009281 0.311579 0.000000 8 C -0.000134 -0.047664 0.361370 0.000021 -0.094529 0.000002 9 C 0.002865 0.531901 -0.037510 0.000013 -0.078685 0.000121 10 S -0.059461 -0.078685 -0.000495 0.000000 0.008994 -0.002092 11 C 0.357649 -0.025286 0.000023 0.000000 0.004644 -0.023991 12 C -0.025768 0.422406 -0.000153 0.000000 -0.050285 0.005797 13 C 5.127019 0.007540 0.000001 0.000000 -0.000073 0.546853 14 C 0.007540 5.075527 0.004823 0.000004 0.296494 -0.000235 15 H 0.000001 0.004823 0.547733 -0.000008 0.005580 0.000000 16 H 0.000000 0.000004 -0.000008 0.565979 0.006148 0.000000 17 S -0.000073 0.296494 0.005580 0.006148 15.391140 0.000000 18 C 0.546853 -0.000235 0.000000 0.000000 0.000000 4.934852 19 C -0.026784 0.000001 0.000000 0.000000 0.000000 0.497101 20 C -0.052182 -0.000003 0.000000 0.000000 0.000000 -0.051415 21 S 0.324934 0.000356 0.000000 0.000000 -0.000001 -0.093631 22 H -0.049288 0.000013 0.000000 0.000000 0.000000 0.362619 23 H 0.004806 0.000000 0.000000 0.000000 0.000000 -0.036828 24 H -0.007765 -0.037510 0.000001 0.000000 -0.000495 0.000051 25 H 0.000000 0.000000 0.000000 -0.000108 0.000002 0.000000 26 H 0.001897 0.000000 0.000000 0.000000 0.000000 0.004755 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000023 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000153 9 C -0.000003 0.000001 0.000002 0.000004 0.000000 0.004823 10 S 0.000125 -0.000018 0.003455 0.006148 0.000004 0.005580 11 C 0.007016 0.003999 -0.065088 -0.009281 -0.000128 -0.044943 12 C -0.000236 0.000076 -0.002863 0.000021 0.000000 0.361370 13 C -0.026784 -0.052182 0.324934 -0.049288 0.004806 -0.007765 14 C 0.000001 -0.000003 0.000356 0.000013 0.000000 -0.037510 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000495 18 C 0.497101 -0.051415 -0.093631 0.362619 -0.036828 0.000051 19 C 4.818649 0.584071 -0.080678 -0.041644 0.361562 0.000007 20 C 0.584071 5.229255 0.314699 0.006255 -0.049066 -0.000010 21 S -0.080678 0.314699 15.350539 0.006824 0.006894 0.005950 22 H -0.041644 0.006255 0.006824 0.565979 -0.002336 -0.000008 23 H 0.361562 -0.049066 0.006894 -0.002336 0.572301 0.000000 24 H 0.000007 -0.000010 0.005950 -0.000008 0.000000 0.547733 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.022080 0.356958 -0.035523 -0.000108 -0.003278 0.000000 25 26 1 C 0.356958 0.000000 2 C -0.022080 0.000000 3 S -0.035523 0.000000 4 C 0.001897 0.000000 5 C 0.004755 0.000000 6 H -0.003278 0.000000 7 C -0.000110 0.000000 8 C 0.000002 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000002 11 C 0.000000 -0.000110 12 C 0.000000 0.000002 13 C 0.000000 0.001897 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000108 0.000000 17 S 0.000002 0.000000 18 C 0.000000 0.004755 19 C 0.000000 -0.022080 20 C 0.000000 0.356958 21 S 0.000000 -0.035523 22 H 0.000000 -0.000108 23 H 0.000000 -0.003278 24 H 0.000000 0.000000 25 H 0.521706 0.000000 26 H 0.000000 0.521706 Mulliken charges: 1 1 C -0.342620 2 C -0.097110 3 S 0.264131 4 C -0.152110 5 C -0.143961 6 H 0.146068 7 C -0.139968 8 C -0.167937 9 C -0.119889 10 S 0.257474 11 C -0.139968 12 C -0.167937 13 C -0.152111 14 C -0.119889 15 H 0.165343 16 H 0.154801 17 S 0.257474 18 C -0.143961 19 C -0.097110 20 C -0.342620 21 S 0.264131 22 H 0.154801 23 H 0.146068 24 H 0.165343 25 H 0.175778 26 H 0.175778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.166842 2 C 0.048958 3 S 0.264131 4 C -0.152110 5 C 0.010840 7 C -0.139968 8 C -0.002594 9 C -0.119889 10 S 0.257474 11 C -0.139968 12 C -0.002594 13 C -0.152111 14 C -0.119889 17 S 0.257474 18 C 0.010840 19 C 0.048958 20 C -0.166843 21 S 0.264131 Electronic spatial extent (au): = 9651.6608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.4856 YY= -122.2146 ZZ= -138.2782 XY= -2.0265 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1738 YY= -1.5551 ZZ= -17.6187 XY= -2.0265 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0025 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0101 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0034 XYZ= -0.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9928.4694 YYYY= -1113.4037 ZZZZ= -158.6557 XXXY= -12.0802 XXXZ= -0.0003 YYYX= -23.0538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2015.7701 XXZZ= -2210.0798 YYZZ= -234.6041 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= 9.8797 N-N= 1.602451481968D+03 E-N=-8.235143083311D+03 KE= 2.120536982069D+03 1\1\GINC-DYN-191-233\FOpt\RB3LYP\6-31G(d)\C14H8S4\JOHN\14-Sep-2015\0\\ #n B3LYP/6-31G(d) Opt\\DTT monomer aligned, anti-aligned conformation\ \0,1\C,-6.1825593779,0.4007136445,0.1907426357\C,-5.9404403226,-0.9353 154406,0.3524649363\S,-4.7086978717,1.3029928933,0.0268030331\C,-3.735 3447009,-0.1529518684,0.1792826225\C,-4.5529825935,-1.2517878013,0.346 3046673\H,-6.7250675641,-1.6743019635,0.4726283007\C,-2.2908882687,-0. 0941255998,0.1234979622\C,-1.4803481342,1.0106116913,-0.0442949701\C,- 0.1061826595,0.669230651,-0.0467736466\S,1.3833711714,1.5637264517,-0. 2105484176\C,2.3360559175,0.0746886133,-0.0528357207\C,1.5255190425,-1 .0300367442,0.1150509027\C,3.7805094053,0.1335037641,-0.1087072472\C,0 .1513548999,-0.6886506458,0.1175701975\H,-1.8664417479,2.0170675328,-0 .1595906866\H,-4.1692339298,-2.2600478119,0.4616150197\S,-1.3381987425 ,-1.583144481,0.2813590657\C,4.5981276952,1.2322639196,-0.2763225524\C ,5.9855880388,0.9158014655,-0.2824014319\C,6.2277298043,-0.4201396563, -0.1199878912\S,4.7538883768,-1.3223411913,0.0445588326\H,4.2143614362 ,2.2404554048,-0.3921721611\H,6.770200958,1.6547324666,-0.4029990472\H ,1.9116115851,-2.036496758,0.2303137179\H,-7.1336169928,0.9146820711,0 .1572120687\H,7.1787945751,-0.9340806074,-0.08624019\\Version=EM64M-G0 9RevD.01\State=1-A\HF=-2131.0317964\RMSD=3.754e-09\RMSF=7.131e-05\Dipo le=-0.0000053,-0.0000204,-0.0001601\Quadrupole=14.2339126,-1.3671573,- 12.8667553,1.3339243,-1.0845453,-1.5389922\PG=C01 [X(C14H8S4)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 15 minutes 16.8 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 14 08:52:41 2015.