Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_aligned_aligned_2.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_aligned_aligned_2.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-4017.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 4018. 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 21-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, aligned, second run ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.38549 -0.41737 0.47702 C -5.87753 -1.54235 -0.17567 S -5.07356 0.54739 0.85393 C -3.85096 -0.40921 0.25458 C -4.46249 -1.54412 -0.28689 H -6.49768 -2.33746 -0.57051 C -2.38957 -0.16946 0.22964 C -1.43043 -1.19187 0.0916 C -0.113 -0.68164 0.07129 S 1.40179 -1.31768 -0.05233 C 2.27224 0.11513 0.05271 C 1.33956 1.1725 0.16717 C 3.74181 0.22292 0.05102 C -0.00152 0.6847 0.18448 H -1.66283 -2.2453 0.03 H -3.91467 -2.33439 -0.77722 S -1.54508 1.29452 0.32164 C 4.50505 1.28012 0.55838 C 5.90768 1.07935 0.41241 C 6.23892 -0.12463 -0.21685 S 4.80863 -0.90504 -0.53392 H 4.08097 2.1518 1.03789 H 6.6482 1.78955 0.75756 H 1.61273 2.21804 0.22545 H -7.43514 -0.22712 0.67209 H 7.23626 -0.47753 -0.4447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,3) 1.6715 estimate D2E/DX2 ! ! R3 R(1,25) 1.0844 estimate D2E/DX2 ! ! R4 R(2,5) 1.4194 estimate D2E/DX2 ! ! R5 R(2,6) 1.0829 estimate D2E/DX2 ! ! R6 R(3,4) 1.664 estimate D2E/DX2 ! ! R7 R(4,5) 1.3983 estimate D2E/DX2 ! ! R8 R(4,7) 1.4811 estimate D2E/DX2 ! ! R9 R(5,16) 1.0794 estimate D2E/DX2 ! ! R10 R(7,8) 1.4087 estimate D2E/DX2 ! ! R11 R(7,17) 1.6926 estimate D2E/DX2 ! ! R12 R(8,9) 1.4129 estimate D2E/DX2 ! ! R13 R(8,15) 1.0805 estimate D2E/DX2 ! ! R14 R(9,10) 1.6475 estimate D2E/DX2 ! ! R15 R(9,14) 1.3755 estimate D2E/DX2 ! ! R16 R(10,11) 1.6798 estimate D2E/DX2 ! ! R17 R(11,12) 1.4146 estimate D2E/DX2 ! ! R18 R(11,13) 1.4735 estimate D2E/DX2 ! ! R19 R(12,14) 1.4271 estimate D2E/DX2 ! ! R20 R(12,24) 1.0822 estimate D2E/DX2 ! ! R21 R(13,18) 1.3992 estimate D2E/DX2 ! ! R22 R(13,21) 1.6591 estimate D2E/DX2 ! ! R23 R(14,17) 1.6653 estimate D2E/DX2 ! ! R24 R(18,19) 1.4244 estimate D2E/DX2 ! ! R25 R(18,22) 1.0815 estimate D2E/DX2 ! ! R26 R(19,20) 1.3983 estimate D2E/DX2 ! ! R27 R(19,23) 1.0825 estimate D2E/DX2 ! ! R28 R(20,21) 1.6599 estimate D2E/DX2 ! ! R29 R(20,26) 1.0822 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.5529 estimate D2E/DX2 ! ! A2 A(2,1,25) 125.2788 estimate D2E/DX2 ! ! A3 A(3,1,25) 128.161 estimate D2E/DX2 ! ! A4 A(1,2,5) 113.5974 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.6195 estimate D2E/DX2 ! ! A6 A(5,2,6) 122.7807 estimate D2E/DX2 ! ! A7 A(1,3,4) 99.4185 estimate D2E/DX2 ! ! A8 A(3,4,5) 106.5432 estimate D2E/DX2 ! ! A9 A(3,4,7) 129.6378 estimate D2E/DX2 ! ! A10 A(5,4,7) 123.8055 estimate D2E/DX2 ! ! A11 A(2,5,4) 113.8689 estimate D2E/DX2 ! ! A12 A(2,5,16) 122.8526 estimate D2E/DX2 ! ! A13 A(4,5,16) 123.2434 estimate D2E/DX2 ! ! A14 A(4,7,8) 123.7779 estimate D2E/DX2 ! ! A15 A(4,7,17) 129.1515 estimate D2E/DX2 ! ! A16 A(8,7,17) 107.0604 estimate D2E/DX2 ! ! A17 A(7,8,9) 111.9735 estimate D2E/DX2 ! ! A18 A(7,8,15) 124.5237 estimate D2E/DX2 ! ! A19 A(9,8,15) 123.4897 estimate D2E/DX2 ! ! A20 A(8,9,10) 135.9676 estimate D2E/DX2 ! ! A21 A(8,9,14) 115.6633 estimate D2E/DX2 ! ! A22 A(10,9,14) 108.3686 estimate D2E/DX2 ! ! A23 A(9,10,11) 98.1898 estimate D2E/DX2 ! ! A24 A(10,11,12) 107.5165 estimate D2E/DX2 ! ! A25 A(10,11,13) 125.3893 estimate D2E/DX2 ! ! A26 A(12,11,13) 127.0838 estimate D2E/DX2 ! ! A27 A(11,12,14) 111.4116 estimate D2E/DX2 ! ! A28 A(11,12,24) 124.0616 estimate D2E/DX2 ! ! A29 A(14,12,24) 124.5249 estimate D2E/DX2 ! ! A30 A(11,13,18) 126.791 estimate D2E/DX2 ! ! A31 A(11,13,21) 126.2966 estimate D2E/DX2 ! ! A32 A(18,13,21) 106.9053 estimate D2E/DX2 ! ! A33 A(9,14,12) 114.4987 estimate D2E/DX2 ! ! A34 A(9,14,17) 107.1814 estimate D2E/DX2 ! ! A35 A(12,14,17) 138.3162 estimate D2E/DX2 ! ! A36 A(7,17,14) 98.1201 estimate D2E/DX2 ! ! A37 A(13,18,19) 113.1722 estimate D2E/DX2 ! ! A38 A(13,18,22) 123.7722 estimate D2E/DX2 ! ! A39 A(19,18,22) 123.0363 estimate D2E/DX2 ! ! A40 A(18,19,20) 113.6244 estimate D2E/DX2 ! ! A41 A(18,19,23) 123.2609 estimate D2E/DX2 ! ! A42 A(20,19,23) 123.1146 estimate D2E/DX2 ! ! A43 A(19,20,21) 106.6579 estimate D2E/DX2 ! ! A44 A(19,20,26) 126.43 estimate D2E/DX2 ! ! A45 A(21,20,26) 126.9109 estimate D2E/DX2 ! ! A46 A(13,21,20) 99.618 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 1.4618 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.9912 estimate D2E/DX2 ! ! D3 D(25,1,2,5) -179.4558 estimate D2E/DX2 ! ! D4 D(25,1,2,6) 1.0912 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -1.1768 estimate D2E/DX2 ! ! D6 D(25,1,3,4) 179.7759 estimate D2E/DX2 ! ! D7 D(1,2,5,4) -1.1543 estimate D2E/DX2 ! ! D8 D(1,2,5,16) -179.0617 estimate D2E/DX2 ! ! D9 D(6,2,5,4) 178.3039 estimate D2E/DX2 ! ! D10 D(6,2,5,16) 0.3965 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 0.5603 estimate D2E/DX2 ! ! D12 D(1,3,4,7) 179.2384 estimate D2E/DX2 ! ! D13 D(3,4,5,2) 0.2377 estimate D2E/DX2 ! ! D14 D(3,4,5,16) 178.1357 estimate D2E/DX2 ! ! D15 D(7,4,5,2) -178.5373 estimate D2E/DX2 ! ! D16 D(7,4,5,16) -0.6392 estimate D2E/DX2 ! ! D17 D(3,4,7,8) 159.133 estimate D2E/DX2 ! ! D18 D(3,4,7,17) -22.1813 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -22.392 estimate D2E/DX2 ! ! D20 D(5,4,7,17) 156.2937 estimate D2E/DX2 ! ! D21 D(4,7,8,9) 178.7758 estimate D2E/DX2 ! ! D22 D(4,7,8,15) -2.5054 estimate D2E/DX2 ! ! D23 D(17,7,8,9) -0.1581 estimate D2E/DX2 ! ! D24 D(17,7,8,15) 178.5607 estimate D2E/DX2 ! ! D25 D(4,7,17,14) -178.5619 estimate D2E/DX2 ! ! D26 D(8,7,17,14) 0.2954 estimate D2E/DX2 ! ! D27 D(7,8,9,10) 179.6092 estimate D2E/DX2 ! ! D28 D(7,8,9,14) -0.0962 estimate D2E/DX2 ! ! D29 D(15,8,9,10) 0.875 estimate D2E/DX2 ! ! D30 D(15,8,9,14) -178.8304 estimate D2E/DX2 ! ! D31 D(8,9,10,11) -179.0185 estimate D2E/DX2 ! ! D32 D(14,9,10,11) 0.7017 estimate D2E/DX2 ! ! D33 D(8,9,14,12) 179.7319 estimate D2E/DX2 ! ! D34 D(8,9,14,17) 0.3042 estimate D2E/DX2 ! ! D35 D(10,9,14,12) -0.0524 estimate D2E/DX2 ! ! D36 D(10,9,14,17) -179.4801 estimate D2E/DX2 ! ! D37 D(9,10,11,12) -1.1337 estimate D2E/DX2 ! ! D38 D(9,10,11,13) 177.7575 estimate D2E/DX2 ! ! D39 D(10,11,12,14) 1.2269 estimate D2E/DX2 ! ! D40 D(10,11,12,24) -178.2902 estimate D2E/DX2 ! ! D41 D(13,11,12,14) -177.6399 estimate D2E/DX2 ! ! D42 D(13,11,12,24) 2.8429 estimate D2E/DX2 ! ! D43 D(10,11,13,18) -157.4668 estimate D2E/DX2 ! ! D44 D(10,11,13,21) 21.4417 estimate D2E/DX2 ! ! D45 D(12,11,13,18) 21.2076 estimate D2E/DX2 ! ! D46 D(12,11,13,21) -159.8838 estimate D2E/DX2 ! ! D47 D(11,12,14,9) -0.7938 estimate D2E/DX2 ! ! D48 D(11,12,14,17) 178.3839 estimate D2E/DX2 ! ! D49 D(24,12,14,9) 178.7206 estimate D2E/DX2 ! ! D50 D(24,12,14,17) -2.1016 estimate D2E/DX2 ! ! D51 D(11,13,18,19) 179.6186 estimate D2E/DX2 ! ! D52 D(11,13,18,22) 1.1787 estimate D2E/DX2 ! ! D53 D(21,13,18,19) 0.538 estimate D2E/DX2 ! ! D54 D(21,13,18,22) -177.9019 estimate D2E/DX2 ! ! D55 D(11,13,21,20) 179.7425 estimate D2E/DX2 ! ! D56 D(18,13,21,20) -1.1711 estimate D2E/DX2 ! ! D57 D(9,14,17,7) -0.3452 estimate D2E/DX2 ! ! D58 D(12,14,17,7) -179.562 estimate D2E/DX2 ! ! D59 D(13,18,19,20) 0.518 estimate D2E/DX2 ! ! D60 D(13,18,19,23) -179.3431 estimate D2E/DX2 ! ! D61 D(22,18,19,20) 178.971 estimate D2E/DX2 ! ! D62 D(22,18,19,23) -0.89 estimate D2E/DX2 ! ! D63 D(18,19,20,21) -1.304 estimate D2E/DX2 ! ! D64 D(18,19,20,26) 179.0647 estimate D2E/DX2 ! ! D65 D(23,19,20,21) 178.5573 estimate D2E/DX2 ! ! D66 D(23,19,20,26) -1.074 estimate D2E/DX2 ! ! D67 D(19,20,21,13) 1.4462 estimate D2E/DX2 ! ! D68 D(26,20,21,13) -178.9249 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 -6.385490 -0.417370 0.477020 2 6 0 -5.877530 -1.542350 -0.175670 3 16 0 -5.073560 0.547390 0.853930 4 6 0 -3.850960 -0.409210 0.254580 5 6 0 -4.462490 -1.544120 -0.286890 6 1 0 -6.497680 -2.337460 -0.570510 7 6 0 -2.389570 -0.169460 0.229640 8 6 0 -1.430430 -1.191870 0.091600 9 6 0 -0.113000 -0.681640 0.071290 10 16 0 1.401790 -1.317680 -0.052330 11 6 0 2.272240 0.115130 0.052710 12 6 0 1.339560 1.172500 0.167170 13 6 0 3.741810 0.222920 0.051020 14 6 0 -0.001520 0.684700 0.184480 15 1 0 -1.662830 -2.245300 0.030000 16 1 0 -3.914670 -2.334390 -0.777220 17 16 0 -1.545080 1.294520 0.321640 18 6 0 4.505050 1.280120 0.558380 19 6 0 5.907680 1.079350 0.412410 20 6 0 6.238920 -0.124630 -0.216850 21 16 0 4.808630 -0.905040 -0.533920 22 1 0 4.080970 2.151800 1.037890 23 1 0 6.648200 1.789550 0.757560 24 1 0 1.612730 2.218040 0.225450 25 1 0 -7.435140 -0.227120 0.672090 26 1 0 7.236260 -0.477530 -0.444700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396283 0.000000 3 S 1.671521 2.464439 0.000000 4 C 2.544285 2.361378 1.664048 0.000000 5 C 2.356067 1.419405 2.459531 1.398277 0.000000 6 H 2.190126 1.082906 3.518452 3.376988 2.202686 7 C 4.011238 3.770274 2.847352 1.481136 2.540372 8 C 5.030012 4.468889 4.108354 2.549134 3.075829 9 C 6.291151 5.833662 5.170125 3.752354 4.448621 10 S 7.857003 7.283831 6.799261 5.339559 5.873336 11 C 8.684462 8.319744 7.401998 6.148924 6.944424 12 C 7.893041 7.718441 6.480008 5.426872 6.422615 13 C 10.156459 9.782600 8.857804 7.621757 8.399235 14 C 6.484999 6.294200 5.117871 4.002467 5.009000 15 H 5.083766 4.277866 4.484535 2.865236 2.903475 16 H 3.369427 2.200457 3.508323 2.185175 1.079378 17 S 5.136563 5.202429 3.645779 2.867800 4.115758 18 C 11.022339 10.784393 9.611140 8.530477 9.439681 19 C 12.384118 12.087610 11.002979 9.872780 10.719703 20 C 12.646853 12.199180 11.382899 10.104895 10.795371 21 S 11.250251 10.711140 10.084313 8.709540 9.296403 22 H 10.791756 10.690706 9.295880 8.371849 9.402424 23 H 13.222189 12.994860 11.787786 10.738710 11.646959 24 H 8.424975 8.390794 6.920443 6.062607 7.164122 25 H 1.084441 2.207867 2.491985 3.613007 3.389805 26 H 13.653031 13.159700 12.420490 11.109460 11.748331 6 7 8 9 10 6 H 0.000000 7 C 4.713495 0.000000 8 C 5.237155 1.408661 0.000000 9 C 6.627050 2.338840 1.412929 0.000000 10 S 7.981860 3.971439 2.838664 1.647549 0.000000 11 C 9.127710 4.673839 3.926771 2.514867 1.679780 12 C 8.618951 3.963732 3.642637 2.357320 2.500610 13 C 10.573032 6.146518 5.362401 3.959571 2.803538 14 C 7.204412 2.536614 2.360493 1.375545 2.456600 15 H 4.872872 2.208420 1.080518 2.201979 3.202991 16 H 2.591270 2.833129 2.869085 4.231341 5.461127 17 S 6.206082 1.692591 2.499640 2.453311 3.955690 18 C 11.637068 7.053023 6.446591 5.041046 4.092891 19 C 12.904793 8.392693 7.688252 6.282200 5.124918 20 C 12.932234 8.640151 7.749392 6.382803 4.984803 21 S 11.396746 7.275863 6.276895 4.963731 3.465366 22 H 11.603803 6.921662 6.515453 5.152871 4.517065 23 H 13.842332 9.262705 8.636934 7.231291 6.151066 24 H 9.336214 4.660320 4.572333 3.377877 3.552882 25 H 2.622293 5.065260 6.109358 7.360794 8.933389 26 H 13.859880 9.654338 8.712601 7.370178 5.907694 11 12 13 14 15 11 C 0.000000 12 C 1.414576 0.000000 13 C 1.473519 2.585730 0.000000 14 C 2.347713 1.427145 3.774066 0.000000 15 H 4.588782 4.551320 5.941606 3.371753 0.000000 16 H 6.705728 6.387259 8.114647 5.035128 2.393810 17 S 4.004400 2.891349 5.401182 1.665314 3.553765 18 C 2.568724 3.191388 1.399150 4.561085 7.123940 19 C 3.778297 4.575646 2.356919 5.926748 8.277207 20 C 3.983051 5.082691 2.535371 6.305487 8.185098 21 S 2.796097 4.103918 1.659082 5.116729 6.632805 22 H 2.896568 3.038505 2.193062 4.421246 7.303531 23 H 4.738093 5.376892 3.376482 6.765197 9.267285 24 H 2.210661 1.082207 2.922997 2.226794 5.539756 25 H 9.733139 8.899957 11.203235 7.505191 6.148568 26 H 5.023958 6.153703 3.598270 7.357452 9.085381 16 17 18 19 20 16 H 0.000000 17 S 4.471179 0.000000 18 C 9.259600 6.054777 0.000000 19 C 10.466489 7.456418 1.424425 0.000000 20 C 10.406366 7.930612 2.362331 1.398305 0.000000 21 S 8.842975 6.777882 2.461748 2.457896 1.659910 22 H 9.346164 5.735885 1.081480 2.208675 3.378351 23 H 11.442755 8.219788 2.211851 1.082535 2.186566 24 H 7.230637 3.291490 3.058766 4.447265 5.204360 25 H 4.351413 6.093522 12.035483 13.409144 13.703307 26 H 11.309365 8.991072 3.399266 2.218927 1.082193 21 22 23 24 25 21 S 0.000000 22 H 3.513452 0.000000 23 H 3.508953 2.607773 0.000000 24 H 4.532554 2.599357 5.081604 0.000000 25 H 12.321686 11.764942 14.227253 9.383083 0.000000 26 H 2.466599 4.366612 2.632659 6.272104 14.715974 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 6.340356 -0.035673 -0.100918 2 6 0 5.851208 -1.311917 0.184641 3 16 0 5.007744 0.961302 -0.256379 4 6 0 3.800607 -0.157230 -0.009882 5 6 0 4.434017 -1.382197 0.221261 6 1 0 6.485774 -2.169437 0.370845 7 6 0 2.331129 0.027226 0.009419 8 6 0 1.407946 -1.017550 -0.191834 9 6 0 0.071818 -0.568570 -0.094113 10 16 0 -1.420676 -1.253327 -0.228225 11 6 0 -2.341587 0.127620 0.029783 12 6 0 -1.447126 1.198589 0.262137 13 6 0 -3.813152 0.191841 -0.010582 14 6 0 -0.088381 0.770900 0.174739 15 1 0 1.678700 -2.039178 -0.416529 16 1 0 3.898444 -2.292721 0.442993 17 16 0 1.434401 1.435080 0.289937 18 6 0 -4.596356 1.328670 -0.238250 19 6 0 -5.994761 1.058058 -0.223465 20 6 0 -6.303445 -0.282706 0.026177 21 16 0 -4.857483 -1.082891 0.181738 22 1 0 -4.187942 2.310973 -0.432877 23 1 0 -6.748166 1.816971 -0.391736 24 1 0 -1.758411 2.210641 0.485802 25 1 0 7.388692 0.229386 -0.183061 26 1 0 -7.294499 -0.711627 0.096741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4662551 0.1063007 0.0996149 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 1616.3978219164 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= 8.45D-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) = -2130.97796352 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0046 ********************************************************************** 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 -- -88.91408 -88.91274 -88.91083 -88.90867 -10.24153 Alpha occ. eigenvalues -- -10.24032 -10.23427 -10.23311 -10.21997 -10.21843 Alpha occ. eigenvalues -- -10.21781 -10.21672 -10.20988 -10.20644 -10.19861 Alpha occ. eigenvalues -- -10.19791 -10.19762 -10.19600 -7.97722 -7.97649 Alpha occ. eigenvalues -- -7.97405 -7.97289 -5.94108 -5.94029 -5.93825 Alpha occ. eigenvalues -- -5.93700 -5.93698 -5.93618 -5.93457 -5.93424 Alpha occ. eigenvalues -- -5.93386 -5.93293 -5.93059 -5.92947 -0.93481 Alpha occ. eigenvalues -- -0.90688 -0.90144 -0.86531 -0.77472 -0.77299 Alpha occ. eigenvalues -- -0.74091 -0.73975 -0.73691 -0.70809 -0.69446 Alpha occ. eigenvalues -- -0.62446 -0.58112 -0.57559 -0.56675 -0.54917 Alpha occ. eigenvalues -- -0.53574 -0.52695 -0.51701 -0.50132 -0.48245 Alpha occ. eigenvalues -- -0.45188 -0.43219 -0.43121 -0.41612 -0.40645 Alpha occ. eigenvalues -- -0.40175 -0.39826 -0.39481 -0.39380 -0.39232 Alpha occ. eigenvalues -- -0.38211 -0.35718 -0.34872 -0.33770 -0.33214 Alpha occ. eigenvalues -- -0.31942 -0.28981 -0.27896 -0.25319 -0.25278 Alpha occ. eigenvalues -- -0.23722 -0.22572 -0.19411 Alpha virt. eigenvalues -- -0.05791 -0.02195 0.02022 0.02566 0.03681 Alpha virt. eigenvalues -- 0.03783 0.05412 0.05563 0.07261 0.07925 Alpha virt. eigenvalues -- 0.08234 0.08355 0.08731 0.09613 0.10573 Alpha virt. eigenvalues -- 0.11674 0.12262 0.13468 0.14681 0.16385 Alpha virt. eigenvalues -- 0.16566 0.17888 0.18704 0.20124 0.21126 Alpha virt. eigenvalues -- 0.21842 0.22484 0.24760 0.25684 0.27133 Alpha virt. eigenvalues -- 0.28340 0.28937 0.30421 0.30857 0.32756 Alpha virt. eigenvalues -- 0.33124 0.33966 0.34500 0.36036 0.37399 Alpha virt. eigenvalues -- 0.38825 0.39815 0.40219 0.41582 0.42979 Alpha virt. eigenvalues -- 0.44015 0.45130 0.45976 0.46598 0.48062 Alpha virt. eigenvalues -- 0.48872 0.49743 0.52175 0.53075 0.54005 Alpha virt. eigenvalues -- 0.54211 0.55374 0.55755 0.55864 0.57048 Alpha virt. eigenvalues -- 0.57522 0.57680 0.58531 0.59793 0.60151 Alpha virt. eigenvalues -- 0.60331 0.62080 0.62549 0.63068 0.64881 Alpha virt. eigenvalues -- 0.64921 0.65223 0.66447 0.68284 0.68421 Alpha virt. eigenvalues -- 0.68602 0.73508 0.74677 0.75199 0.76479 Alpha virt. eigenvalues -- 0.78154 0.78211 0.78341 0.79696 0.80580 Alpha virt. eigenvalues -- 0.80807 0.81255 0.82356 0.82891 0.83944 Alpha virt. eigenvalues -- 0.84975 0.85395 0.85814 0.87125 0.88576 Alpha virt. eigenvalues -- 0.88820 0.89714 0.90121 0.91590 0.92173 Alpha virt. eigenvalues -- 0.92653 0.93524 0.95026 0.95492 0.97807 Alpha virt. eigenvalues -- 0.99750 1.00415 1.03283 1.03686 1.03845 Alpha virt. eigenvalues -- 1.04724 1.05099 1.06563 1.07543 1.08161 Alpha virt. eigenvalues -- 1.08647 1.10800 1.13050 1.13757 1.15204 Alpha virt. eigenvalues -- 1.15988 1.16318 1.18291 1.19821 1.21143 Alpha virt. eigenvalues -- 1.23059 1.27905 1.32532 1.33912 1.35280 Alpha virt. eigenvalues -- 1.36493 1.38139 1.38236 1.41670 1.43147 Alpha virt. eigenvalues -- 1.43677 1.44601 1.45916 1.46585 1.47125 Alpha virt. eigenvalues -- 1.48106 1.55413 1.56700 1.57736 1.59318 Alpha virt. eigenvalues -- 1.61008 1.63995 1.67641 1.69825 1.74299 Alpha virt. eigenvalues -- 1.77374 1.80682 1.81263 1.83138 1.85826 Alpha virt. eigenvalues -- 1.88419 1.89288 1.90921 1.91269 1.93798 Alpha virt. eigenvalues -- 1.94083 1.97492 2.01024 2.01662 2.03951 Alpha virt. eigenvalues -- 2.10337 2.12576 2.13383 2.15428 2.17163 Alpha virt. eigenvalues -- 2.18008 2.18816 2.19139 2.21227 2.22046 Alpha virt. eigenvalues -- 2.23651 2.24157 2.27742 2.29282 2.30436 Alpha virt. eigenvalues -- 2.34729 2.37103 2.37712 2.38780 2.42533 Alpha virt. eigenvalues -- 2.43435 2.44354 2.45411 2.48846 2.50562 Alpha virt. eigenvalues -- 2.55933 2.59442 2.61046 2.61899 2.62670 Alpha virt. eigenvalues -- 2.71556 2.78330 2.82608 2.85670 2.86584 Alpha virt. eigenvalues -- 2.93467 2.94639 2.99708 3.05575 3.07025 Alpha virt. eigenvalues -- 3.13339 3.94217 3.94649 3.99104 4.01385 Alpha virt. eigenvalues -- 4.07849 4.08851 4.10825 4.11006 4.13708 Alpha virt. eigenvalues -- 4.15453 4.16615 4.25569 4.31518 4.40090 Alpha virt. eigenvalues -- 4.42010 4.50987 4.56657 4.57481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246494 0.564109 0.322677 -0.055110 -0.051922 -0.048900 2 C 0.564109 4.851811 -0.100132 -0.030199 0.536834 0.359446 3 S 0.322677 -0.100132 15.324251 0.331675 -0.107718 0.008544 4 C -0.055110 -0.030199 0.331675 5.144016 0.549394 0.005027 5 C -0.051922 0.536834 -0.107718 0.549394 4.893778 -0.037090 6 H -0.048900 0.359446 0.008544 0.005027 -0.037090 0.577321 7 C 0.003128 0.006768 -0.055928 0.336429 -0.025036 -0.000155 8 C -0.000016 0.000239 0.003100 -0.023693 -0.012118 0.000001 9 C 0.000000 -0.000007 -0.000050 0.005857 0.000468 0.000000 10 S 0.000000 0.000000 0.000000 -0.000067 -0.000003 0.000000 11 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000001 -0.000065 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 -0.000078 0.002733 -0.000016 0.000000 15 H -0.000003 0.000037 -0.000101 -0.007154 0.003131 0.000000 16 H 0.006294 -0.044466 0.009232 -0.049069 0.359716 -0.002421 17 S -0.000098 -0.000080 0.004138 -0.048518 0.003085 0.000001 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 0.359334 -0.021525 -0.030098 0.001780 0.004199 -0.003661 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003128 -0.000016 0.000000 0.000000 0.000000 0.000000 2 C 0.006768 0.000239 -0.000007 0.000000 0.000000 0.000000 3 S -0.055928 0.003100 -0.000050 0.000000 0.000000 0.000001 4 C 0.336429 -0.023693 0.005857 -0.000067 0.000001 -0.000065 5 C -0.025036 -0.012118 0.000468 -0.000003 0.000000 0.000000 6 H -0.000155 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 5.169855 0.524750 -0.025635 0.005406 -0.000060 0.001554 8 C 0.524750 5.049479 0.440462 -0.063293 0.001682 0.013409 9 C -0.025635 0.440462 5.084207 0.306937 -0.038401 -0.041893 10 S 0.005406 -0.063293 0.306937 15.413733 0.313655 -0.116855 11 C -0.000060 0.001682 -0.038401 0.313655 5.150604 0.526280 12 C 0.001554 0.013409 -0.041893 -0.116855 0.526280 5.053945 13 C 0.000001 -0.000087 0.002880 -0.051830 0.348379 -0.026007 14 C -0.038506 -0.041273 0.515878 -0.098930 -0.026556 0.437460 15 H -0.044114 0.360182 -0.042541 -0.000228 0.000026 -0.000163 16 H -0.009883 0.004164 0.000099 -0.000003 0.000000 0.000000 17 S 0.312157 -0.115621 -0.097398 0.014064 0.005002 -0.057798 18 C 0.000000 0.000001 -0.000006 0.003613 -0.026206 -0.011257 19 C 0.000000 0.000000 0.000000 -0.000108 0.006733 0.000176 20 C 0.000000 0.000000 0.000000 -0.000125 0.003475 -0.000012 21 S 0.000000 0.000002 -0.000073 0.005983 -0.058723 0.003435 22 H 0.000000 0.000000 -0.000004 -0.000099 -0.008835 0.003334 23 H 0.000000 0.000000 0.000000 0.000001 -0.000155 -0.000001 24 H 0.000014 -0.000157 0.005002 0.007576 -0.043210 0.360310 25 H -0.000043 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000002 -0.000047 0.000001 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000003 0.006294 -0.000098 0.000000 2 C 0.000000 0.000000 0.000037 -0.044466 -0.000080 0.000000 3 S 0.000000 -0.000078 -0.000101 0.009232 0.004138 0.000000 4 C 0.000000 0.002733 -0.007154 -0.049069 -0.048518 0.000000 5 C 0.000000 -0.000016 0.003131 0.359716 0.003085 0.000000 6 H 0.000000 0.000000 0.000000 -0.002421 0.000001 0.000000 7 C 0.000001 -0.038506 -0.044114 -0.009883 0.312157 0.000000 8 C -0.000087 -0.041273 0.360182 0.004164 -0.115621 0.000001 9 C 0.002880 0.515878 -0.042541 0.000099 -0.097398 -0.000006 10 S -0.051830 -0.098930 -0.000228 -0.000003 0.014064 0.003613 11 C 0.348379 -0.026556 0.000026 0.000000 0.005002 -0.026206 12 C -0.026007 0.437460 -0.000163 0.000000 -0.057798 -0.011257 13 C 5.141216 0.005816 0.000001 0.000000 -0.000042 0.545609 14 C 0.005816 5.098706 0.005411 -0.000007 0.303974 0.000258 15 H 0.000001 0.005411 0.564671 0.001772 0.007511 0.000000 16 H 0.000000 -0.000007 0.001772 0.585529 -0.000115 0.000000 17 S -0.000042 0.303974 0.007511 -0.000115 15.409710 -0.000002 18 C 0.545609 0.000258 0.000000 0.000000 -0.000002 4.899656 19 C -0.027112 -0.000003 0.000000 0.000000 0.000000 0.532921 20 C -0.055832 0.000000 0.000000 0.000000 0.000000 -0.052443 21 S 0.332913 -0.000058 0.000000 0.000000 0.000000 -0.108700 22 H -0.048542 0.000030 0.000000 0.000000 -0.000001 0.360930 23 H 0.004811 0.000000 0.000000 0.000000 0.000000 -0.036932 24 H -0.006551 -0.041142 0.000001 0.000000 -0.000203 0.002818 25 H 0.000000 0.000000 0.000000 -0.000103 0.000001 0.000000 26 H 0.001898 0.000000 0.000000 0.000000 0.000000 0.004158 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 0.000014 8 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000157 9 C 0.000000 0.000000 -0.000073 -0.000004 0.000000 0.005002 10 S -0.000108 -0.000125 0.005983 -0.000099 0.000001 0.007576 11 C 0.006733 0.003475 -0.058723 -0.008835 -0.000155 -0.043210 12 C 0.000176 -0.000012 0.003435 0.003334 -0.000001 0.360310 13 C -0.027112 -0.055832 0.332913 -0.048542 0.004811 -0.006551 14 C -0.000003 0.000000 -0.000058 0.000030 0.000000 -0.041142 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 0.000000 -0.000001 0.000000 -0.000203 18 C 0.532921 -0.052443 -0.108700 0.360930 -0.036932 0.002818 19 C 4.856324 0.566166 -0.100347 -0.044328 0.359623 0.000000 20 C 0.566166 5.241960 0.322898 0.006050 -0.049130 0.000000 21 S -0.100347 0.322898 15.322752 0.009064 0.008674 -0.000099 22 H -0.044328 0.006050 0.009064 0.583389 -0.002186 0.001423 23 H 0.359623 -0.049130 0.008674 -0.002186 0.577247 0.000000 24 H 0.000000 0.000000 -0.000099 0.001423 0.000000 0.562741 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.021004 0.359884 -0.031747 -0.000095 -0.003668 0.000000 25 26 1 C 0.359334 0.000000 2 C -0.021525 0.000000 3 S -0.030098 0.000000 4 C 0.001780 0.000000 5 C 0.004199 0.000000 6 H -0.003661 0.000000 7 C -0.000043 0.000000 8 C 0.000001 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000002 11 C 0.000000 -0.000047 12 C 0.000000 0.000001 13 C 0.000000 0.001898 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000103 0.000000 17 S 0.000001 0.000000 18 C 0.000000 0.004158 19 C 0.000000 -0.021004 20 C 0.000000 0.359884 21 S 0.000000 -0.031747 22 H 0.000000 -0.000095 23 H 0.000000 -0.003668 24 H 0.000000 0.000000 25 H 0.504115 0.000000 26 H 0.000000 0.504381 Mulliken charges: 1 1 C -0.345987 2 C -0.122836 3 S 0.290486 4 C -0.163038 5 C -0.116703 6 H 0.141888 7 C -0.160702 8 C -0.141214 9 C -0.115782 10 S 0.260569 11 C -0.153644 12 C -0.145855 13 C -0.167520 14 C -0.123697 15 H 0.151562 16 H 0.139261 17 S 0.260233 18 C -0.114418 19 C -0.129041 20 C -0.342891 21 S 0.294025 22 H 0.139871 23 H 0.141716 24 H 0.151478 25 H 0.186001 26 H 0.186238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159986 2 C 0.019052 3 S 0.290486 4 C -0.163038 5 C 0.022558 7 C -0.160702 8 C 0.010347 9 C -0.115782 10 S 0.260569 11 C -0.153644 12 C 0.005623 13 C -0.167520 14 C -0.123697 17 S 0.260233 18 C 0.025452 19 C 0.012675 20 C -0.156653 21 S 0.294025 Electronic spatial extent (au): = 9819.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1354 Y= -0.1636 Z= 0.0021 Tot= 0.2124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.8361 YY= -124.2135 ZZ= -136.5071 XY= -8.1577 XZ= 0.5117 YZ= -0.6958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6828 YY= -3.6946 ZZ= -15.9882 XY= -8.1577 XZ= 0.5117 YZ= -0.6958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3178 YYY= -0.8302 ZZZ= -0.0309 XYY= -2.5393 XXY= -9.6396 XXZ= -2.4317 XZZ= 0.1068 YZZ= 0.0204 YYZ= 0.7220 XYZ= -0.3783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10028.4539 YYYY= -972.0377 ZZZZ= -191.0607 XXXY= -18.8769 XXXZ= 3.2685 YYYX= -70.8485 YYYZ= -2.9498 ZZZX= -6.1964 ZZZY= 0.1704 XXYY= -2118.0423 XXZZ= -2250.5337 YYZZ= -208.6870 XXYZ= -53.0278 YYXZ= 14.2218 ZZXY= 15.1320 N-N= 1.616397821916D+03 E-N=-8.263136295464D+03 KE= 2.121200936450D+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 0.003590316 -0.042327516 -0.025050057 2 6 -0.001227921 0.002194653 0.004244328 3 16 -0.005195395 0.074505082 0.041235107 4 6 0.021048076 -0.033721288 -0.024411557 5 6 -0.004028437 -0.000751553 -0.002029418 6 1 -0.001036335 -0.001451573 0.000561527 7 6 0.005215570 -0.047753373 -0.001288447 8 6 -0.011969909 0.002810980 0.001044563 9 6 -0.026913683 -0.000269264 -0.000787505 10 16 0.041658949 -0.086048150 -0.008040517 11 6 -0.005263969 0.051349890 0.002940518 12 6 0.008273017 -0.005986038 0.000629819 13 6 -0.015795809 0.039280508 0.022101350 14 6 0.026042070 0.003903280 0.000211561 15 1 -0.002193534 -0.001296594 0.000415818 16 1 0.001916805 -0.001941500 -0.001871017 17 16 -0.038996145 0.078379901 0.008383899 18 6 0.005651804 -0.000371527 0.000148202 19 6 0.000116240 -0.002716605 -0.003780091 20 6 0.005761376 0.045745403 0.024840913 21 16 -0.007806858 -0.079297229 -0.041948372 22 1 -0.001464198 0.001284853 0.000688927 23 1 0.000634887 0.001858722 0.000159504 24 1 0.000819551 0.000350223 0.000168412 25 1 0.005689518 0.007806336 0.002932358 26 1 -0.004525988 -0.005537620 -0.001499826 ------------------------------------------------------------------- Cartesian Forces: Max 0.086048150 RMS 0.025038436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050973839 RMS 0.014369489 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 --- 0.01015 0.01116 0.01523 0.01577 0.01620 Eigenvalues --- 0.01675 0.01810 0.01898 0.01910 0.01922 Eigenvalues --- 0.01943 0.01947 0.01977 0.01980 0.01984 Eigenvalues --- 0.02007 0.02010 0.02104 0.02115 0.02129 Eigenvalues --- 0.02148 0.02174 0.02249 0.15986 0.15992 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.22135 0.22137 0.23648 0.23742 Eigenvalues --- 0.23861 0.23871 0.24992 0.24993 0.24994 Eigenvalues --- 0.24996 0.24997 0.24999 0.34440 0.35223 Eigenvalues --- 0.35322 0.35463 0.35646 0.35690 0.35729 Eigenvalues --- 0.35731 0.35816 0.35932 0.36070 0.36787 Eigenvalues --- 0.37647 0.38431 0.38490 0.38522 0.39085 Eigenvalues --- 0.39236 0.41033 0.41563 0.41754 0.42440 Eigenvalues --- 0.42800 0.43099 0.43741 0.43771 0.45538 Eigenvalues --- 0.45775 0.46711 RFO step: Lambda=-7.58813735D-02 EMin= 1.01548669D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.06193312 RMS(Int)= 0.00099315 Iteration 2 RMS(Cart)= 0.00250837 RMS(Int)= 0.00027717 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00027717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 -0.00694 0.00000 -0.01031 -0.01041 2.62819 R2 3.15872 0.02733 0.00000 0.03938 0.03972 3.19843 R3 2.04930 -0.00361 0.00000 -0.00560 -0.00560 2.04369 R4 2.68229 -0.01126 0.00000 -0.01681 -0.01721 2.66508 R5 2.04640 0.00145 0.00000 0.00225 0.00225 2.04864 R6 3.14459 0.03840 0.00000 0.05550 0.05576 3.20035 R7 2.64236 -0.00114 0.00000 -0.00108 -0.00130 2.64107 R8 2.79894 -0.02125 0.00000 -0.03379 -0.03379 2.76515 R9 2.03973 0.00324 0.00000 0.00497 0.00497 2.04469 R10 2.66198 -0.01106 0.00000 -0.01681 -0.01678 2.64520 R11 3.19853 0.03375 0.00000 0.04970 0.05007 3.24860 R12 2.67005 -0.00317 0.00000 -0.00491 -0.00525 2.66480 R13 2.04188 0.00171 0.00000 0.00263 0.00263 2.04451 R14 3.11342 0.05097 0.00000 0.07068 0.07088 3.18430 R15 2.59940 0.03367 0.00000 0.04248 0.04187 2.64128 R16 3.17432 0.04138 0.00000 0.05964 0.06006 3.23439 R17 2.67316 -0.01530 0.00000 -0.02350 -0.02351 2.64965 R18 2.78455 -0.01736 0.00000 -0.02704 -0.02704 2.75751 R19 2.69691 -0.01214 0.00000 -0.01850 -0.01893 2.67798 R20 2.04508 0.00055 0.00000 0.00085 0.00085 2.04593 R21 2.64401 -0.00225 0.00000 -0.00278 -0.00301 2.64100 R22 3.13521 0.04211 0.00000 0.06010 0.06039 3.19560 R23 3.14699 0.04047 0.00000 0.05873 0.05886 3.20585 R24 2.69177 -0.01414 0.00000 -0.02153 -0.02198 2.66980 R25 2.04370 0.00192 0.00000 0.00295 0.00295 2.04665 R26 2.64241 -0.00824 0.00000 -0.01208 -0.01221 2.63020 R27 2.04570 0.00170 0.00000 0.00263 0.00263 2.04833 R28 3.13678 0.03472 0.00000 0.04872 0.04909 3.18586 R29 2.04505 -0.00205 0.00000 -0.00316 -0.00316 2.04189 A1 1.85970 0.02563 0.00000 0.05479 0.05495 1.91465 A2 2.18653 -0.00317 0.00000 -0.00004 -0.00013 2.18640 A3 2.23683 -0.02245 0.00000 -0.05464 -0.05473 2.18210 A4 1.98265 -0.00242 0.00000 -0.01206 -0.01259 1.97006 A5 2.15757 0.00086 0.00000 0.00503 0.00530 2.16286 A6 2.14293 0.00155 0.00000 0.00699 0.00724 2.15017 A7 1.73518 -0.04025 0.00000 -0.07666 -0.07569 1.65949 A8 1.85953 0.02185 0.00000 0.04793 0.04790 1.90743 A9 2.26261 -0.02451 0.00000 -0.05179 -0.05178 2.21083 A10 2.16081 0.00267 0.00000 0.00395 0.00396 2.16477 A11 1.98739 -0.00477 0.00000 -0.01370 -0.01434 1.97304 A12 2.14418 0.00276 0.00000 0.00796 0.00828 2.15246 A13 2.15100 0.00204 0.00000 0.00589 0.00621 2.15721 A14 2.16033 -0.00267 0.00000 -0.00301 -0.00313 2.15720 A15 2.25412 -0.02832 0.00000 -0.05561 -0.05572 2.19839 A16 1.86856 0.03100 0.00000 0.05867 0.05890 1.92745 A17 1.95431 -0.00124 0.00000 -0.00753 -0.00798 1.94633 A18 2.17335 -0.00132 0.00000 -0.00172 -0.00149 2.17185 A19 2.15530 0.00255 0.00000 0.00923 0.00945 2.16475 A20 2.37308 -0.00348 0.00000 -0.01280 -0.01230 2.36078 A21 2.01871 -0.01019 0.00000 -0.02266 -0.02327 1.99544 A22 1.89139 0.01368 0.00000 0.03545 0.03555 1.92694 A23 1.71373 -0.04007 0.00000 -0.07340 -0.07248 1.64125 A24 1.87652 0.02975 0.00000 0.05543 0.05567 1.93219 A25 2.18846 -0.01692 0.00000 -0.03190 -0.03203 2.15643 A26 2.21803 -0.01283 0.00000 -0.02352 -0.02364 2.19439 A27 1.94450 0.00271 0.00000 -0.00206 -0.00264 1.94186 A28 2.16528 -0.00207 0.00000 -0.00100 -0.00071 2.16457 A29 2.17337 -0.00064 0.00000 0.00303 0.00331 2.17668 A30 2.21292 -0.00551 0.00000 -0.01272 -0.01273 2.20019 A31 2.20429 -0.01486 0.00000 -0.03188 -0.03188 2.17241 A32 1.86585 0.02039 0.00000 0.04468 0.04467 1.91052 A33 1.99838 -0.00604 0.00000 -0.01525 -0.01595 1.98242 A34 1.87067 0.01749 0.00000 0.04283 0.04295 1.91362 A35 2.41407 -0.01144 0.00000 -0.02755 -0.02697 2.38710 A36 1.71252 -0.03705 0.00000 -0.07129 -0.07059 1.64193 A37 1.97523 -0.00118 0.00000 -0.00724 -0.00794 1.96729 A38 2.16023 -0.00018 0.00000 0.00143 0.00177 2.16201 A39 2.14739 0.00138 0.00000 0.00585 0.00620 2.15359 A40 1.98312 -0.00225 0.00000 -0.01284 -0.01345 1.96967 A41 2.15131 0.00040 0.00000 0.00437 0.00467 2.15598 A42 2.14876 0.00184 0.00000 0.00846 0.00876 2.15751 A43 1.86153 0.02526 0.00000 0.05449 0.05464 1.91617 A44 2.20662 -0.00552 0.00000 -0.00710 -0.00718 2.19944 A45 2.21501 -0.01974 0.00000 -0.04735 -0.04744 2.16758 A46 1.73866 -0.04217 0.00000 -0.07873 -0.07765 1.66101 D1 0.02551 -0.00142 0.00000 -0.01118 -0.01140 0.01411 D2 -3.10653 -0.00076 0.00000 -0.00652 -0.00677 -3.11330 D3 -3.13209 -0.00060 0.00000 -0.00456 -0.00454 -3.13663 D4 0.01905 0.00005 0.00000 0.00009 0.00009 0.01913 D5 -0.02054 0.00134 0.00000 0.00890 0.00885 -0.01169 D6 3.13768 0.00024 0.00000 0.00133 0.00135 3.13903 D7 -0.02015 0.00162 0.00000 0.01038 0.01020 -0.00995 D8 -3.12522 0.00090 0.00000 0.00574 0.00564 -3.11958 D9 3.11199 0.00097 0.00000 0.00576 0.00560 3.11759 D10 0.00692 0.00024 0.00000 0.00112 0.00104 0.00796 D11 0.00978 -0.00062 0.00000 -0.00375 -0.00362 0.00616 D12 3.12830 0.00014 0.00000 0.00087 0.00088 3.12918 D13 0.00415 -0.00055 0.00000 -0.00316 -0.00312 0.00103 D14 3.10906 0.00019 0.00000 0.00155 0.00151 3.11056 D15 -3.11606 -0.00078 0.00000 -0.00646 -0.00652 -3.12259 D16 -0.01116 -0.00004 0.00000 -0.00175 -0.00190 -0.01305 D17 2.77739 -0.00113 0.00000 -0.00658 -0.00645 2.77094 D18 -0.38714 -0.00036 0.00000 -0.00285 -0.00280 -0.38994 D19 -0.39081 -0.00013 0.00000 -0.00094 -0.00099 -0.39181 D20 2.72784 0.00064 0.00000 0.00279 0.00266 2.73050 D21 3.12023 -0.00011 0.00000 0.00093 0.00101 3.12124 D22 -0.04373 -0.00018 0.00000 0.00001 0.00008 -0.04365 D23 -0.00276 -0.00013 0.00000 -0.00092 -0.00093 -0.00369 D24 3.11647 -0.00020 0.00000 -0.00184 -0.00187 3.11460 D25 -3.11649 -0.00055 0.00000 -0.00335 -0.00330 -3.11979 D26 0.00516 -0.00010 0.00000 -0.00050 -0.00049 0.00466 D27 3.13477 -0.00024 0.00000 -0.00139 -0.00136 3.13341 D28 -0.00168 0.00028 0.00000 0.00223 0.00220 0.00052 D29 0.01527 -0.00012 0.00000 -0.00032 -0.00027 0.01500 D30 -3.12118 0.00041 0.00000 0.00330 0.00329 -3.11789 D31 -3.12446 -0.00050 0.00000 -0.00220 -0.00203 -3.12650 D32 0.01225 -0.00104 0.00000 -0.00574 -0.00561 0.00664 D33 3.13691 -0.00019 0.00000 -0.00067 -0.00060 3.13631 D34 0.00531 -0.00028 0.00000 -0.00234 -0.00238 0.00293 D35 -0.00091 0.00023 0.00000 0.00207 0.00217 0.00126 D36 -3.13252 0.00014 0.00000 0.00041 0.00039 -3.13213 D37 -0.01979 0.00110 0.00000 0.00699 0.00693 -0.01285 D38 3.10245 0.00110 0.00000 0.00717 0.00705 3.10950 D39 0.02141 -0.00065 0.00000 -0.00584 -0.00601 0.01541 D40 -3.11175 -0.00006 0.00000 -0.00118 -0.00130 -3.11305 D41 -3.10040 -0.00060 0.00000 -0.00592 -0.00604 -3.10644 D42 0.04962 -0.00001 0.00000 -0.00126 -0.00133 0.04829 D43 -2.74831 -0.00065 0.00000 -0.00322 -0.00313 -2.75145 D44 0.37423 0.00034 0.00000 0.00317 0.00314 0.37737 D45 0.37014 -0.00022 0.00000 -0.00220 -0.00216 0.36798 D46 -2.79050 0.00078 0.00000 0.00420 0.00411 -2.78639 D47 -0.01385 0.00052 0.00000 0.00303 0.00298 -0.01087 D48 3.11339 0.00091 0.00000 0.00605 0.00605 3.11944 D49 3.11926 -0.00008 0.00000 -0.00168 -0.00179 3.11747 D50 -0.03668 0.00031 0.00000 0.00134 0.00127 -0.03541 D51 3.13494 0.00033 0.00000 0.00194 0.00185 3.13679 D52 0.02057 -0.00004 0.00000 0.00028 0.00033 0.02090 D53 0.00939 -0.00023 0.00000 -0.00285 -0.00302 0.00637 D54 -3.10497 -0.00060 0.00000 -0.00451 -0.00454 -3.10952 D55 3.13710 0.00082 0.00000 0.00435 0.00416 3.14125 D56 -0.02044 0.00149 0.00000 0.00933 0.00914 -0.01130 D57 -0.00602 0.00029 0.00000 0.00172 0.00172 -0.00430 D58 -3.13395 0.00003 0.00000 -0.00089 -0.00097 -3.13491 D59 0.00904 -0.00089 0.00000 -0.00577 -0.00566 0.00338 D60 -3.13013 -0.00036 0.00000 -0.00146 -0.00128 -3.13141 D61 3.12363 -0.00055 0.00000 -0.00420 -0.00422 3.11941 D62 -0.01553 -0.00002 0.00000 0.00012 0.00015 -0.01538 D63 -0.02276 0.00135 0.00000 0.01092 0.01119 -0.01157 D64 3.12527 0.00053 0.00000 0.00455 0.00464 3.12991 D65 3.11641 0.00081 0.00000 0.00661 0.00680 3.12322 D66 -0.01874 -0.00001 0.00000 0.00024 0.00025 -0.01849 D67 0.02524 -0.00187 0.00000 -0.01214 -0.01203 0.01321 D68 -3.12283 -0.00097 0.00000 -0.00554 -0.00544 -3.12827 Item Value Threshold Converged? Maximum Force 0.050974 0.000450 NO RMS Force 0.014369 0.000300 NO Maximum Displacement 0.221224 0.001800 NO RMS Displacement 0.063216 0.001200 NO Predicted change in Energy=-3.720873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.282813 -0.361962 0.477166 2 6 0 -5.832228 -1.506729 -0.171479 3 16 0 -4.965573 0.621768 0.879458 4 6 0 -3.796704 -0.423940 0.240426 5 6 0 -4.428388 -1.547409 -0.299994 6 1 0 -6.485910 -2.282926 -0.552898 7 6 0 -2.349713 -0.207613 0.217200 8 6 0 -1.414232 -1.240042 0.081726 9 6 0 -0.094593 -0.743276 0.064466 10 16 0 1.440425 -1.427453 -0.058186 11 6 0 2.251568 0.075484 0.054427 12 6 0 1.332102 1.127492 0.172060 13 6 0 3.704565 0.209982 0.051976 14 6 0 -0.000700 0.646101 0.184421 15 1 0 -1.666669 -2.290329 0.020891 16 1 0 -3.899753 -2.351648 -0.794443 17 16 0 -1.554568 1.312954 0.321479 18 6 0 4.431777 1.288709 0.562547 19 6 0 5.827376 1.123131 0.418062 20 6 0 6.168122 -0.074444 -0.203981 21 16 0 4.771828 -0.947322 -0.565450 22 1 0 3.979960 2.148970 1.040866 23 1 0 6.555172 1.849223 0.761578 24 1 0 1.611003 2.171891 0.232024 25 1 0 -7.318073 -0.128989 0.685856 26 1 0 7.169910 -0.410772 -0.429430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390777 0.000000 3 S 1.692538 2.527065 0.000000 4 C 2.498124 2.342106 1.693553 0.000000 5 C 2.334129 1.410297 2.526856 1.397592 0.000000 6 H 2.189152 1.084095 3.577753 3.364079 2.199623 7 C 3.944703 3.737203 2.822974 1.463256 2.526546 8 C 4.962911 4.433275 4.088366 2.523368 3.053739 9 C 6.213678 5.793012 5.123866 3.720022 4.422809 10 S 7.814748 7.273968 6.790824 5.340761 5.875017 11 C 8.556035 8.240279 7.284657 6.071706 6.883401 12 C 7.765210 7.640993 6.357427 5.358756 6.368766 13 C 10.012773 9.692649 8.719265 7.530366 8.328099 14 C 6.369211 6.226401 5.013346 3.944335 4.964934 15 H 5.023502 4.242985 4.483326 2.840537 2.877845 16 H 3.354821 2.199189 3.574790 2.190350 1.082006 17 S 5.018554 5.147038 3.524774 2.837348 4.102042 18 C 10.841330 10.663164 9.426316 8.410994 9.342915 19 C 12.201052 11.967042 10.814435 9.749251 10.622057 20 C 12.472867 12.085566 11.207931 9.980852 10.698826 21 S 11.119119 10.626108 9.968289 8.622245 9.223587 22 H 10.580503 10.541013 9.076396 8.230253 9.282319 23 H 13.030122 12.867816 11.586549 10.611324 11.545676 24 H 8.294145 8.312446 6.787740 5.998475 7.112699 25 H 1.081476 2.200210 2.476969 3.561663 3.366615 26 H 13.483326 13.050796 12.249461 10.987061 11.654580 6 7 8 9 10 6 H 0.000000 7 C 4.691280 0.000000 8 C 5.216539 1.399782 0.000000 9 C 6.603075 2.322893 1.410149 0.000000 10 S 7.987701 3.991115 2.864221 1.685058 0.000000 11 C 9.070528 4.612855 3.894797 2.484943 1.711565 12 C 8.560247 3.916670 3.627082 2.355166 2.567585 13 C 10.508389 6.070912 5.320294 3.916945 2.796365 14 C 7.154076 2.499553 2.359270 1.397703 2.536794 15 H 4.853285 2.200634 1.081909 2.206058 3.225653 16 H 2.598322 2.832478 2.860272 4.219458 5.469343 17 S 6.165470 1.719085 2.568066 2.534889 4.077249 18 C 11.541087 6.953190 6.387612 4.986489 4.087913 19 C 12.812533 8.287099 7.624867 6.219182 5.096826 20 C 12.850046 8.529282 7.676740 6.304047 4.919656 21 S 11.336696 7.202504 6.226706 4.911261 3.403835 22 H 11.476769 6.804166 6.442256 5.091211 4.521942 23 H 13.743083 9.155539 8.574214 7.171219 6.129376 24 H 9.274778 4.620556 4.562447 3.381617 3.615052 25 H 2.620391 4.991034 6.037777 7.276135 8.885432 26 H 13.784108 9.543722 8.639240 7.288861 5.830820 11 12 13 14 15 11 C 0.000000 12 C 1.402133 0.000000 13 C 1.459211 2.546532 0.000000 14 C 2.327061 1.417127 3.733193 0.000000 15 H 4.577202 4.549393 5.924751 3.380062 0.000000 16 H 6.667106 6.356953 8.068706 5.014708 2.378065 17 S 4.011149 2.896478 5.380303 1.696462 3.617535 18 C 2.546254 3.128331 1.397560 4.494749 7.091822 19 C 3.743821 4.502003 2.339698 5.852231 8.244402 20 C 3.927932 4.997314 2.493096 6.222893 8.145224 21 S 2.789640 4.084176 1.691040 5.087074 6.603159 22 H 2.873977 2.968062 2.193951 4.340249 7.254801 23 H 4.708208 5.305553 3.364017 6.690296 9.234889 24 H 2.199270 1.082660 2.874806 2.219884 5.540679 25 H 9.592630 8.756041 11.046052 7.375375 6.087030 26 H 4.965949 6.066964 3.553267 7.274025 9.045477 16 17 18 19 20 16 H 0.000000 17 S 4.491601 0.000000 18 C 9.192823 5.991246 0.000000 19 C 10.400062 7.385016 1.412795 0.000000 20 C 10.339072 7.863900 2.336802 1.391844 0.000000 21 S 8.787542 6.776340 2.527419 2.523540 1.685887 22 H 9.258175 5.643354 1.083040 2.202993 3.358760 23 H 11.374268 8.139358 2.205130 1.083928 2.186917 24 H 7.203088 3.281253 2.974226 4.348828 5.099358 25 H 4.337789 5.952307 11.835711 13.207663 13.515630 26 H 11.244451 8.924775 3.371888 2.207600 1.080520 21 22 23 24 25 21 S 0.000000 22 H 3.576916 0.000000 23 H 3.572392 2.607598 0.000000 24 H 4.511792 2.503339 4.982905 0.000000 25 H 12.182001 11.530858 14.013779 9.231924 0.000000 26 H 2.461135 4.346243 2.627543 6.165153 14.533579 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 6.245784 -0.009606 -0.088098 2 6 0 5.807767 -1.299871 0.190503 3 16 0 4.913760 1.019883 -0.262874 4 6 0 3.755529 -0.187641 -0.001135 5 6 0 4.401993 -1.404399 0.233064 6 1 0 6.471015 -2.138250 0.370737 7 6 0 2.302318 -0.016871 0.010428 8 6 0 1.397565 -1.064955 -0.195320 9 6 0 0.062263 -0.620824 -0.104564 10 16 0 -1.452442 -1.343737 -0.254523 11 6 0 -2.308706 0.112796 0.018931 12 6 0 -1.421348 1.174301 0.246482 13 6 0 -3.764279 0.210794 -0.012661 14 6 0 -0.073627 0.743815 0.165382 15 1 0 1.682725 -2.084346 -0.419044 16 1 0 3.880885 -2.326197 0.455481 17 16 0 1.461086 1.454560 0.297603 18 6 0 -4.505854 1.374229 -0.235503 19 6 0 -5.899827 1.145562 -0.212246 20 6 0 -6.225269 -0.185574 0.031463 21 16 0 -4.816371 -1.095577 0.202086 22 1 0 -4.064022 2.343622 -0.430538 23 1 0 -6.636954 1.923654 -0.373850 24 1 0 -1.732771 2.187247 0.468085 25 1 0 7.280311 0.294273 -0.171775 26 1 0 -7.223563 -0.592623 0.103877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3869766 0.1089148 0.1015354 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 1616.0404594914 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= 7.99D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 -0.000198 0.000743 Ang= -0.10 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) = -2131.01370334 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.004668312 -0.029484513 -0.016786857 2 6 -0.005763763 0.007153242 0.006102461 3 16 -0.002514766 0.036697737 0.020991775 4 6 0.015042954 -0.023906237 -0.018093995 5 6 0.002239339 0.005626513 0.001680110 6 1 -0.001260956 0.000044907 0.001126293 7 6 -0.000832347 -0.032617942 -0.000033628 8 6 -0.006774184 0.007022190 0.001058577 9 6 -0.018770643 0.010260703 -0.000024137 10 16 0.019295353 -0.041032371 -0.003323583 11 6 0.000910290 0.033998952 0.001443656 12 6 0.005545622 -0.007668869 0.000001308 13 6 -0.012631661 0.026792976 0.015910720 14 6 0.017452645 -0.009177725 -0.000317468 15 1 -0.002209557 0.000037950 0.000546382 16 1 0.001567485 0.000193773 -0.000756347 17 16 -0.017909200 0.037237600 0.003479744 18 6 -0.002480409 -0.005301930 -0.002224946 19 6 0.004925586 -0.008214728 -0.005935384 20 6 0.008936514 0.030564566 0.016195026 21 16 -0.001270017 -0.038951385 -0.021515793 22 1 -0.001657915 -0.000353281 0.000160346 23 1 0.000801215 0.000092889 -0.000558520 24 1 0.001353580 -0.000272726 -0.000114984 25 1 0.002401984 0.005917501 0.002359412 26 1 -0.001728835 -0.004659792 -0.001370168 ------------------------------------------------------------------- Cartesian Forces: Max 0.041032371 RMS 0.014295424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027684541 RMS 0.006880182 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= -3.57D-02 DEPred=-3.72D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0714D-01 Trust test= 9.61D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01116 0.01544 0.01590 0.01639 Eigenvalues --- 0.01689 0.01810 0.01898 0.01909 0.01922 Eigenvalues --- 0.01943 0.01947 0.01977 0.01988 0.01988 Eigenvalues --- 0.02007 0.02013 0.02108 0.02115 0.02129 Eigenvalues --- 0.02147 0.02173 0.02252 0.15607 0.15990 Eigenvalues --- 0.15993 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16019 0.22132 0.22151 0.23122 0.23664 Eigenvalues --- 0.23726 0.23843 0.24400 0.24994 0.24995 Eigenvalues --- 0.24997 0.24998 0.30963 0.31232 0.34667 Eigenvalues --- 0.35446 0.35572 0.35649 0.35691 0.35707 Eigenvalues --- 0.35729 0.35811 0.35898 0.35951 0.36090 Eigenvalues --- 0.36950 0.37761 0.38483 0.38650 0.38865 Eigenvalues --- 0.39102 0.40934 0.41620 0.42365 0.42652 Eigenvalues --- 0.42805 0.43104 0.43736 0.43787 0.45646 Eigenvalues --- 0.46015 0.51777 RFO step: Lambda=-1.15276765D-02 EMin= 1.01542714D-02 Quartic linear search produced a step of 0.76212. Iteration 1 RMS(Cart)= 0.08455297 RMS(Int)= 0.00242396 Iteration 2 RMS(Cart)= 0.00551782 RMS(Int)= 0.00047017 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00047015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62819 -0.01009 -0.00793 -0.02921 -0.03733 2.59085 R2 3.19843 0.01645 0.03027 0.03019 0.06094 3.25937 R3 2.04369 -0.00057 -0.00427 0.00329 -0.00098 2.04272 R4 2.66508 0.00301 -0.01312 0.02700 0.01326 2.67833 R5 2.04864 0.00033 0.00171 -0.00083 0.00088 2.04953 R6 3.20035 0.02346 0.04249 0.04347 0.08638 3.28673 R7 2.64107 -0.00588 -0.00099 -0.02025 -0.02153 2.61954 R8 2.76515 -0.00735 -0.02575 0.00023 -0.02552 2.73963 R9 2.04469 0.00097 0.00378 -0.00076 0.00303 2.04772 R10 2.64520 -0.00960 -0.01279 -0.02258 -0.03541 2.60979 R11 3.24860 0.01991 0.03816 0.03834 0.07698 3.32558 R12 2.66480 0.00335 -0.00400 0.01678 0.01227 2.67706 R13 2.04451 0.00045 0.00200 -0.00070 0.00130 2.04582 R14 3.18430 0.02768 0.05402 0.04061 0.09495 3.27925 R15 2.64128 0.00584 0.03191 -0.02066 0.01057 2.65185 R16 3.23439 0.02452 0.04578 0.04577 0.09203 3.32642 R17 2.64965 -0.01175 -0.01792 -0.02607 -0.04409 2.60555 R18 2.75751 -0.00509 -0.02061 0.00460 -0.01601 2.74150 R19 2.67798 -0.00115 -0.01443 0.01135 -0.00364 2.67434 R20 2.04593 0.00008 0.00065 -0.00054 0.00011 2.04604 R21 2.64100 -0.00649 -0.00229 -0.02135 -0.02392 2.61708 R22 3.19560 0.02563 0.04603 0.04659 0.09305 3.28866 R23 3.20585 0.02174 0.04486 0.03291 0.07802 3.28387 R24 2.66980 0.00157 -0.01675 0.02536 0.00797 2.67777 R25 2.04665 0.00048 0.00225 -0.00087 0.00137 2.04802 R26 2.63020 -0.01086 -0.00930 -0.03062 -0.04014 2.59007 R27 2.04833 0.00042 0.00201 -0.00081 0.00120 2.04952 R28 3.18586 0.02042 0.03741 0.03510 0.07300 3.25886 R29 2.04189 0.00013 -0.00241 0.00403 0.00162 2.04350 A1 1.91465 0.00816 0.04188 -0.00755 0.03430 1.94896 A2 2.18640 0.00283 -0.00010 0.04012 0.03991 2.22631 A3 2.18210 -0.01099 -0.04171 -0.03244 -0.07425 2.10785 A4 1.97006 0.00081 -0.00959 0.00923 -0.00136 1.96870 A5 2.16286 -0.00184 0.00404 -0.01813 -0.01363 2.14923 A6 2.15017 0.00102 0.00552 0.00874 0.01469 2.16486 A7 1.65949 -0.01400 -0.05768 0.00290 -0.05338 1.60611 A8 1.90743 0.00486 0.03650 -0.01685 0.01949 1.92692 A9 2.21083 -0.01320 -0.03946 -0.03197 -0.07144 2.13938 A10 2.16477 0.00835 0.00302 0.04910 0.05211 2.21688 A11 1.97304 0.00018 -0.01093 0.01270 0.00068 1.97373 A12 2.15246 0.00125 0.00631 0.00622 0.01304 2.16551 A13 2.15721 -0.00143 0.00473 -0.01866 -0.01344 2.14377 A14 2.15720 0.00648 -0.00239 0.04999 0.04748 2.20469 A15 2.19839 -0.01493 -0.04247 -0.03373 -0.07633 2.12207 A16 1.92745 0.00846 0.04489 -0.01612 0.02896 1.95641 A17 1.94633 0.00162 -0.00608 0.01298 0.00618 1.95251 A18 2.17185 -0.00305 -0.00114 -0.02256 -0.02334 2.14851 A19 2.16475 0.00142 0.00720 0.00941 0.01694 2.18169 A20 2.36078 0.00012 -0.00937 0.00967 0.00089 2.36167 A21 1.99544 -0.00121 -0.01773 0.01333 -0.00531 1.99013 A22 1.92694 0.00109 0.02709 -0.02308 0.00423 1.93117 A23 1.64125 -0.01350 -0.05524 0.00751 -0.04654 1.59471 A24 1.93219 0.00758 0.04243 -0.01937 0.02315 1.95534 A25 2.15643 -0.00656 -0.02441 -0.00408 -0.02855 2.12788 A26 2.19439 -0.00102 -0.01802 0.02353 0.00546 2.19985 A27 1.94186 0.00351 -0.00201 0.01510 0.01212 1.95397 A28 2.16457 -0.00317 -0.00054 -0.01959 -0.01977 2.14480 A29 2.17668 -0.00034 0.00252 0.00424 0.00709 2.18377 A30 2.20019 0.00189 -0.00970 0.02495 0.01523 2.21543 A31 2.17241 -0.00593 -0.02430 -0.00565 -0.02997 2.14244 A32 1.91052 0.00405 0.03405 -0.01914 0.01477 1.92529 A33 1.98242 0.00134 -0.01216 0.02016 0.00703 1.98945 A34 1.91362 0.00356 0.03273 -0.01552 0.01742 1.93104 A35 2.38710 -0.00490 -0.02056 -0.00452 -0.02442 2.36268 A36 1.64193 -0.01243 -0.05380 0.00538 -0.04731 1.59462 A37 1.96729 0.00197 -0.00605 0.01570 0.00857 1.97586 A38 2.16201 -0.00263 0.00135 -0.02194 -0.02005 2.14196 A39 2.15359 0.00067 0.00472 0.00625 0.01151 2.16510 A40 1.96967 0.00101 -0.01025 0.00966 -0.00167 1.96800 A41 2.15598 0.00023 0.00356 0.00525 0.00927 2.16525 A42 2.15751 -0.00124 0.00667 -0.01500 -0.00785 2.14966 A43 1.91617 0.00781 0.04164 -0.00881 0.03280 1.94897 A44 2.19944 0.00129 -0.00547 0.03221 0.02669 2.22613 A45 2.16758 -0.00911 -0.03615 -0.02340 -0.05960 2.10797 A46 1.66101 -0.01482 -0.05918 0.00302 -0.05473 1.60628 D1 0.01411 -0.00115 -0.00869 -0.03215 -0.04126 -0.02715 D2 -3.11330 -0.00070 -0.00516 -0.02037 -0.02633 -3.13963 D3 -3.13663 -0.00054 -0.00346 -0.01648 -0.01941 3.12714 D4 0.01913 -0.00009 0.00007 -0.00470 -0.00447 0.01466 D5 -0.01169 0.00087 0.00674 0.02311 0.02965 0.01796 D6 3.13903 0.00018 0.00103 0.00702 0.00880 -3.13535 D7 -0.00995 0.00102 0.00777 0.02710 0.03448 0.02453 D8 -3.11958 0.00066 0.00430 0.01867 0.02256 -3.09702 D9 3.11759 0.00055 0.00427 0.01517 0.01912 3.13671 D10 0.00796 0.00019 0.00079 0.00674 0.00720 0.01516 D11 0.00616 -0.00034 -0.00276 -0.00806 -0.01019 -0.00404 D12 3.12918 0.00026 0.00067 0.00848 0.00866 3.13783 D13 0.00103 -0.00037 -0.00238 -0.00933 -0.01154 -0.01051 D14 3.11056 0.00005 0.00115 -0.00035 0.00077 3.11133 D15 -3.12259 -0.00068 -0.00497 -0.02432 -0.02981 3.13079 D16 -0.01305 -0.00026 -0.00145 -0.01533 -0.01750 -0.03056 D17 2.77094 -0.00083 -0.00492 -0.03346 -0.03782 2.73312 D18 -0.38994 -0.00043 -0.00213 -0.02359 -0.02558 -0.41552 D19 -0.39181 -0.00022 -0.00076 -0.01544 -0.01634 -0.40815 D20 2.73050 0.00017 0.00203 -0.00557 -0.00410 2.72640 D21 3.12124 0.00005 0.00077 0.00785 0.00913 3.13038 D22 -0.04365 -0.00007 0.00006 0.00026 0.00084 -0.04281 D23 -0.00369 -0.00005 -0.00071 -0.00037 -0.00105 -0.00474 D24 3.11460 -0.00018 -0.00142 -0.00795 -0.00934 3.10526 D25 -3.11979 -0.00051 -0.00251 -0.01545 -0.01735 -3.13714 D26 0.00466 -0.00014 -0.00038 -0.00601 -0.00634 -0.00168 D27 3.13341 -0.00018 -0.00104 -0.00499 -0.00598 3.12743 D28 0.00052 0.00025 0.00167 0.00865 0.01034 0.01086 D29 0.01500 0.00002 -0.00021 0.00306 0.00315 0.01815 D30 -3.11789 0.00044 0.00251 0.01671 0.01947 -3.09842 D31 -3.12650 -0.00021 -0.00155 -0.00385 -0.00480 -3.13130 D32 0.00664 -0.00063 -0.00427 -0.01700 -0.02076 -0.01412 D33 3.13631 -0.00007 -0.00046 -0.00127 -0.00135 3.13497 D34 0.00293 -0.00034 -0.00181 -0.01289 -0.01490 -0.01197 D35 0.00126 0.00025 0.00165 0.00886 0.01092 0.01218 D36 -3.13213 -0.00002 0.00030 -0.00276 -0.00263 -3.13476 D37 -0.01285 0.00074 0.00528 0.02092 0.02604 0.01318 D38 3.10950 0.00083 0.00537 0.02540 0.03037 3.13987 D39 0.01541 -0.00061 -0.00458 -0.01895 -0.02398 -0.00858 D40 -3.11305 -0.00007 -0.00099 0.00113 -0.00037 -3.11342 D41 -3.10644 -0.00063 -0.00460 -0.02316 -0.02808 -3.13452 D42 0.04829 -0.00009 -0.00101 -0.00309 -0.00447 0.04382 D43 -2.75145 -0.00018 -0.00239 0.00391 0.00186 -2.74959 D44 0.37737 0.00044 0.00239 0.02188 0.02422 0.40159 D45 0.36798 0.00000 -0.00165 0.00854 0.00694 0.37492 D46 -2.78639 0.00062 0.00313 0.02650 0.02930 -2.75709 D47 -0.01087 0.00025 0.00227 0.00639 0.00856 -0.00231 D48 3.11944 0.00069 0.00461 0.02236 0.02696 -3.13679 D49 3.11747 -0.00032 -0.00137 -0.01407 -0.01592 3.10155 D50 -0.03541 0.00012 0.00097 0.00190 0.00248 -0.03292 D51 3.13679 0.00028 0.00141 0.01153 0.01279 -3.13361 D52 0.02090 0.00014 0.00025 0.01048 0.01094 0.03184 D53 0.00637 -0.00020 -0.00230 -0.00422 -0.00698 -0.00061 D54 -3.10952 -0.00033 -0.00346 -0.00526 -0.00883 -3.11834 D55 3.14125 0.00030 0.00317 0.00281 0.00560 -3.13633 D56 -0.01130 0.00083 0.00697 0.01849 0.02472 0.01343 D57 -0.00430 0.00029 0.00131 0.01066 0.01194 0.00764 D58 -3.13491 -0.00013 -0.00074 -0.00504 -0.00599 -3.14090 D59 0.00338 -0.00059 -0.00431 -0.01653 -0.02058 -0.01720 D60 -3.13141 -0.00012 -0.00098 -0.00242 -0.00294 -3.13435 D61 3.11941 -0.00051 -0.00322 -0.01597 -0.01925 3.10017 D62 -0.01538 -0.00004 0.00012 -0.00186 -0.00160 -0.01698 D63 -0.01157 0.00108 0.00853 0.02954 0.03872 0.02715 D64 3.12991 0.00057 0.00354 0.01920 0.02270 -3.13057 D65 3.12322 0.00061 0.00518 0.01551 0.02133 -3.13864 D66 -0.01849 0.00011 0.00019 0.00517 0.00532 -0.01317 D67 0.01321 -0.00113 -0.00917 -0.02768 -0.03656 -0.02335 D68 -3.12827 -0.00064 -0.00415 -0.01757 -0.02179 3.13312 Item Value Threshold Converged? Maximum Force 0.027685 0.000450 NO RMS Force 0.006880 0.000300 NO Maximum Displacement 0.383221 0.001800 NO RMS Displacement 0.085643 0.001200 NO Predicted change in Energy=-1.331658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.232431 -0.272563 0.475271 2 6 0 -5.887954 -1.440645 -0.154506 3 16 0 -4.842949 0.662805 0.886747 4 6 0 -3.768952 -0.508244 0.179488 5 6 0 -4.489154 -1.572057 -0.341241 6 1 0 -6.616911 -2.167546 -0.495845 7 6 0 -2.329088 -0.339662 0.167203 8 6 0 -1.388643 -1.345472 0.061414 9 6 0 -0.067180 -0.835003 0.066500 10 16 0 1.522617 -1.525869 -0.014327 11 6 0 2.265871 0.066129 0.093638 12 6 0 1.326310 1.069238 0.203577 13 6 0 3.705795 0.242651 0.083618 14 6 0 0.005607 0.560948 0.190058 15 1 0 -1.648633 -2.395286 0.013291 16 1 0 -4.020583 -2.403859 -0.853831 17 16 0 -1.586346 1.251596 0.282051 18 6 0 4.415035 1.324619 0.577855 19 6 0 5.816108 1.198906 0.407223 20 6 0 6.173422 0.019776 -0.193222 21 16 0 4.793786 -0.933105 -0.596425 22 1 0 3.936130 2.165865 1.065203 23 1 0 6.536865 1.940020 0.735145 24 1 0 1.589534 2.118176 0.255746 25 1 0 -7.225730 0.073803 0.723986 26 1 0 7.171365 -0.324369 -0.427845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371021 0.000000 3 S 1.724786 2.569191 0.000000 4 C 2.492341 2.339036 1.739265 0.000000 5 C 2.322583 1.417314 2.574438 1.386199 0.000000 6 H 2.163759 1.084563 3.615161 3.364555 2.214917 7 C 3.916056 3.739142 2.800390 1.449751 2.538346 8 C 4.978422 4.505493 4.080022 2.526016 3.134747 9 C 6.204333 5.856368 5.071903 3.717882 4.501484 10 S 7.870912 7.412386 6.791366 5.392015 6.020830 11 C 8.513606 8.295588 7.177769 6.062702 6.964419 12 C 7.681720 7.646786 6.220263 5.333922 6.410374 13 C 9.959276 9.743213 8.596661 7.512981 8.404218 14 C 6.299937 6.233711 4.899413 3.923083 5.003486 15 H 5.072532 4.348717 4.507605 2.843290 2.978584 16 H 3.346820 2.214477 3.620819 2.173574 1.083606 17 S 4.893517 5.093386 3.364194 2.805589 4.097293 18 C 10.767082 10.692736 9.286748 8.396173 9.408510 19 C 12.138251 12.011154 10.683297 9.738562 10.697517 20 C 12.427290 12.149531 11.087843 9.963359 10.781762 21 S 11.097851 10.702917 9.879949 8.608311 9.308402 22 H 10.473471 10.535997 8.908607 8.203880 9.323925 23 H 12.962175 12.907226 11.452268 10.607196 11.621807 24 H 8.182112 8.291341 6.625187 5.968021 7.136152 25 H 1.080959 2.203394 2.459890 3.547474 3.366364 26 H 13.434287 13.109790 12.126269 10.958704 11.727401 6 7 8 9 10 6 H 0.000000 7 C 4.708102 0.000000 8 C 5.321760 1.381043 0.000000 9 C 6.707524 2.317699 1.416640 0.000000 10 S 8.178969 4.034311 2.917827 1.735305 0.000000 11 C 9.178268 4.613428 3.917796 2.501180 1.760267 12 C 8.605855 3.917686 3.636208 2.363628 2.611628 13 C 10.616172 6.063489 5.336285 3.923898 2.811321 14 C 7.195339 2.502483 2.365358 1.403297 2.588029 15 H 4.999488 2.170782 1.082599 2.222230 3.288384 16 H 2.631524 2.857372 2.980766 4.351748 5.674742 17 S 6.132067 1.759819 2.613911 2.590023 4.179450 18 C 11.621183 6.958568 6.409273 5.001571 4.103906 19 C 12.912339 8.292709 7.648652 6.234257 5.102565 20 C 12.979545 8.517733 7.688535 6.304223 4.904183 21 S 11.477716 7.188229 6.230989 4.906942 3.375019 22 H 11.514426 6.807131 6.456802 5.101874 4.540852 23 H 13.835074 9.171948 8.605931 7.194530 6.141399 24 H 9.288598 4.626490 4.572107 3.391428 3.654652 25 H 2.623413 4.945510 6.043585 7.245899 8.923992 26 H 13.911092 9.519082 8.634568 7.273353 5.789901 11 12 13 14 15 11 C 0.000000 12 C 1.378800 0.000000 13 C 1.450739 2.521822 0.000000 14 C 2.315801 1.415202 3.715378 0.000000 15 H 4.624754 4.570495 5.969385 3.392208 0.000000 16 H 6.820413 6.462955 8.220691 5.107837 2.525495 17 S 4.034898 2.919414 5.391113 1.737749 3.657303 18 C 2.537159 3.121782 1.384900 4.491841 7.136140 19 C 3.739747 4.496284 2.339351 5.849450 8.294320 20 C 3.918341 4.975270 2.493089 6.203363 8.189000 21 S 2.804462 4.083230 1.740282 5.077145 6.634341 22 H 2.853524 2.959080 2.171478 4.334818 7.286988 23 H 4.707908 5.309492 3.364596 6.697484 9.290766 24 H 2.166704 1.082718 2.832982 2.222183 5.560202 25 H 9.512512 8.625492 10.951568 7.267368 6.140481 26 H 4.948566 6.041978 3.548701 7.246632 9.070593 16 17 18 19 20 16 H 0.000000 17 S 4.536309 0.000000 18 C 9.333324 6.009110 0.000000 19 C 10.551335 7.403699 1.417012 0.000000 20 C 10.498960 7.871293 2.321444 1.370604 0.000000 21 S 8.939937 6.800788 2.572879 2.568642 1.724515 22 H 9.374133 5.652164 1.083767 2.214105 3.345864 23 H 11.526224 8.164911 2.214864 1.084562 2.163629 24 H 7.290636 3.292091 2.952447 4.328040 5.061312 25 H 4.347561 5.777990 11.708685 13.094111 13.430617 26 H 11.391464 8.926652 3.365702 2.203277 1.081376 21 22 23 24 25 21 S 0.000000 22 H 3.619419 0.000000 23 H 3.614727 2.631305 0.000000 24 H 4.505967 2.482742 4.973696 0.000000 25 H 12.133676 11.361351 13.888554 9.061324 0.000000 26 H 2.460053 4.347091 2.623470 6.131081 14.448585 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 6.211295 0.102861 -0.069888 2 6 0 5.883614 -1.201798 0.195046 3 16 0 4.807033 1.083592 -0.272618 4 6 0 3.747896 -0.262184 0.030959 5 6 0 4.484031 -1.411979 0.271006 6 1 0 6.623698 -1.977995 0.356510 7 6 0 2.303620 -0.136736 0.020483 8 6 0 1.395832 -1.153635 -0.201144 9 6 0 0.058405 -0.692314 -0.128075 10 16 0 -1.507955 -1.414720 -0.317628 11 6 0 -2.302109 0.127096 -0.016529 12 6 0 -1.394945 1.142534 0.200325 13 6 0 -3.746637 0.260797 -0.026987 14 6 0 -0.058687 0.680945 0.135916 15 1 0 1.690625 -2.169227 -0.432854 16 1 0 4.025196 -2.363978 0.510529 17 16 0 1.510275 1.406295 0.314796 18 6 0 -4.473515 1.420919 -0.236060 19 6 0 -5.874931 1.220632 -0.174090 20 6 0 -6.213879 -0.086780 0.059023 21 16 0 -4.818502 -1.082257 0.248498 22 1 0 -4.005694 2.375210 -0.448250 23 1 0 -6.607860 2.006939 -0.318352 24 1 0 -1.692776 2.158335 0.427755 25 1 0 7.200812 0.527391 -0.165291 26 1 0 -7.207554 -0.505369 0.141291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3463502 0.1093309 0.1017600 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 1609.2147927604 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= 7.66D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000950 -0.000523 -0.000137 Ang= -0.13 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) = -2131.02863747 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 -0.004114514 -0.004513318 -0.000814792 2 6 -0.002576712 0.002019603 -0.000555337 3 16 -0.001300189 0.005699809 0.003235170 4 6 0.002672599 -0.006762707 -0.005746458 5 6 0.003492479 0.002898978 0.002764994 6 1 0.000174198 -0.000230351 -0.000010865 7 6 -0.002461667 -0.005520284 0.000889212 8 6 0.001710708 0.001325602 0.000061605 9 6 -0.004297465 0.008336191 0.000733131 10 16 0.001443971 -0.005043056 -0.000452752 11 6 0.004261476 0.004121030 -0.000110505 12 6 -0.002144393 0.000753042 -0.000798973 13 6 -0.003183872 0.005759539 0.004123571 14 6 0.002404178 -0.008266411 0.000087006 15 1 -0.000342709 -0.000386450 -0.000058805 16 1 0.000291379 -0.000120368 -0.000239621 17 16 0.000094381 0.004739343 -0.000362555 18 6 -0.003388546 -0.002135271 -0.001321423 19 6 0.002572895 -0.001634884 0.000272768 20 6 0.004555801 0.004357655 0.000344372 21 16 0.000753263 -0.006132981 -0.002493933 22 1 -0.000051918 0.000084570 0.000341167 23 1 -0.000203431 0.000188867 0.000091513 24 1 -0.000088712 0.000413250 -0.000046166 25 1 0.000114321 0.001311407 0.000662370 26 1 -0.000387521 -0.001262804 -0.000594694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008336191 RMS 0.002953916 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 0.006198965 RMS 0.001457863 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= -1.49D-02 DEPred=-1.33D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 8.4853D-01 1.1002D+00 Trust test= 1.12D+00 RLast= 3.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01115 0.01562 0.01596 0.01650 Eigenvalues --- 0.01695 0.01810 0.01896 0.01911 0.01923 Eigenvalues --- 0.01942 0.01947 0.01974 0.01993 0.01993 Eigenvalues --- 0.02004 0.02034 0.02111 0.02119 0.02129 Eigenvalues --- 0.02144 0.02187 0.02253 0.14891 0.15986 Eigenvalues --- 0.15990 0.15992 0.15993 0.15997 0.16000 Eigenvalues --- 0.16048 0.20995 0.22129 0.22322 0.23640 Eigenvalues --- 0.23703 0.23803 0.24380 0.24995 0.24998 Eigenvalues --- 0.25000 0.25107 0.28917 0.30998 0.34686 Eigenvalues --- 0.35446 0.35570 0.35650 0.35694 0.35726 Eigenvalues --- 0.35740 0.35822 0.35938 0.36055 0.36095 Eigenvalues --- 0.37041 0.37750 0.38539 0.38774 0.38783 Eigenvalues --- 0.39296 0.41013 0.41626 0.42451 0.42804 Eigenvalues --- 0.42948 0.43100 0.43803 0.43959 0.45655 Eigenvalues --- 0.46049 0.52577 RFO step: Lambda=-1.03308705D-03 EMin= 1.01460861D-02 Quartic linear search produced a step of 0.13687. Iteration 1 RMS(Cart)= 0.02557708 RMS(Int)= 0.00030593 Iteration 2 RMS(Cart)= 0.00044646 RMS(Int)= 0.00007388 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59085 -0.00067 -0.00511 0.00079 -0.00435 2.58650 R2 3.25937 0.00335 0.00834 0.00733 0.01571 3.27508 R3 2.04272 0.00047 -0.00013 0.00128 0.00115 2.04387 R4 2.67833 0.00361 0.00181 0.00719 0.00895 2.68729 R5 2.04953 0.00004 0.00012 0.00018 0.00030 2.04982 R6 3.28673 0.00620 0.01182 0.01354 0.02541 3.31215 R7 2.61954 -0.00342 -0.00295 -0.00714 -0.01010 2.60943 R8 2.73963 0.00120 -0.00349 0.00423 0.00074 2.74037 R9 2.04772 0.00033 0.00041 0.00106 0.00147 2.04919 R10 2.60979 -0.00036 -0.00485 0.00157 -0.00329 2.60651 R11 3.32558 0.00395 0.01054 0.00987 0.02044 3.34601 R12 2.67706 0.00044 0.00168 -0.00075 0.00089 2.67795 R13 2.04582 0.00046 0.00018 0.00148 0.00166 2.04748 R14 3.27925 0.00373 0.01300 0.00566 0.01868 3.29794 R15 2.65185 -0.00546 0.00145 -0.01301 -0.01160 2.64025 R16 3.32642 0.00362 0.01260 0.00771 0.02033 3.34675 R17 2.60555 0.00196 -0.00603 0.00811 0.00206 2.60761 R18 2.74150 0.00056 -0.00219 0.00169 -0.00051 2.74099 R19 2.67434 0.00133 -0.00050 0.00232 0.00179 2.67613 R20 2.04604 0.00038 0.00002 0.00123 0.00124 2.04729 R21 2.61708 -0.00227 -0.00327 -0.00416 -0.00744 2.60964 R22 3.28866 0.00577 0.01274 0.01178 0.02456 3.31321 R23 3.28387 0.00250 0.01068 0.00370 0.01440 3.29827 R24 2.67777 0.00375 0.00109 0.00796 0.00901 2.68677 R25 2.04802 0.00024 0.00019 0.00081 0.00100 2.04902 R26 2.59007 -0.00021 -0.00549 0.00200 -0.00352 2.58655 R27 2.04952 0.00002 0.00016 0.00011 0.00027 2.04980 R28 3.25886 0.00351 0.00999 0.00682 0.01684 3.27570 R29 2.04350 0.00017 0.00022 0.00026 0.00048 2.04398 A1 1.94896 -0.00110 0.00470 -0.00476 -0.00017 1.94878 A2 2.22631 0.00198 0.00546 0.00948 0.01493 2.24124 A3 2.10785 -0.00087 -0.01016 -0.00451 -0.01469 2.09316 A4 1.96870 0.00075 -0.00019 0.00259 0.00217 1.97087 A5 2.14923 -0.00010 -0.00187 0.00204 0.00016 2.14939 A6 2.16486 -0.00064 0.00201 -0.00393 -0.00194 2.16292 A7 1.60611 0.00016 -0.00731 0.00303 -0.00421 1.60190 A8 1.92692 -0.00123 0.00267 -0.00498 -0.00241 1.92451 A9 2.13938 -0.00033 -0.00978 0.00164 -0.00819 2.13119 A10 2.21688 0.00156 0.00713 0.00334 0.01041 2.22729 A11 1.97373 0.00144 0.00009 0.00503 0.00495 1.97868 A12 2.16551 -0.00054 0.00179 -0.00239 -0.00058 2.16493 A13 2.14377 -0.00091 -0.00184 -0.00299 -0.00482 2.13895 A14 2.20469 0.00232 0.00650 0.00568 0.01215 2.21683 A15 2.12207 -0.00007 -0.01045 0.00191 -0.00857 2.11350 A16 1.95641 -0.00225 0.00396 -0.00768 -0.00375 1.95266 A17 1.95251 0.00090 0.00085 0.00267 0.00345 1.95596 A18 2.14851 -0.00069 -0.00320 -0.00177 -0.00493 2.14358 A19 2.18169 -0.00021 0.00232 -0.00094 0.00140 2.18310 A20 2.36167 -0.00162 0.00012 -0.00473 -0.00457 2.35710 A21 1.99013 0.00171 -0.00073 0.00500 0.00420 1.99433 A22 1.93117 -0.00010 0.00058 -0.00023 0.00037 1.93154 A23 1.59471 0.00005 -0.00637 0.00173 -0.00458 1.59013 A24 1.95534 -0.00224 0.00317 -0.00693 -0.00378 1.95156 A25 2.12788 -0.00134 -0.00391 -0.00654 -0.01044 2.11744 A26 2.19985 0.00359 0.00075 0.01354 0.01429 2.21414 A27 1.95397 0.00049 0.00166 0.00090 0.00247 1.95644 A28 2.14480 -0.00006 -0.00271 0.00196 -0.00072 2.14408 A29 2.18377 -0.00043 0.00097 -0.00256 -0.00157 2.18219 A30 2.21543 0.00214 0.00208 0.00790 0.01001 2.22543 A31 2.14244 -0.00124 -0.00410 -0.00481 -0.00889 2.13354 A32 1.92529 -0.00089 0.00202 -0.00310 -0.00114 1.92415 A33 1.98945 0.00180 0.00096 0.00467 0.00554 1.99499 A34 1.93104 -0.00027 0.00238 -0.00145 0.00092 1.93196 A35 2.36268 -0.00153 -0.00334 -0.00329 -0.00661 2.35607 A36 1.59462 -0.00009 -0.00647 0.00143 -0.00498 1.58964 A37 1.97586 0.00094 0.00117 0.00242 0.00345 1.97931 A38 2.14196 -0.00043 -0.00274 0.00008 -0.00261 2.13935 A39 2.16510 -0.00051 0.00158 -0.00268 -0.00105 2.16405 A40 1.96800 0.00084 -0.00023 0.00305 0.00262 1.97062 A41 2.16525 -0.00071 0.00127 -0.00419 -0.00290 2.16235 A42 2.14966 -0.00012 -0.00107 0.00157 0.00052 2.15019 A43 1.94897 -0.00100 0.00449 -0.00417 0.00013 1.94910 A44 2.22613 0.00197 0.00365 0.01031 0.01390 2.24003 A45 2.10797 -0.00097 -0.00816 -0.00575 -0.01396 2.09401 A46 1.60628 0.00014 -0.00749 0.00280 -0.00470 1.60158 D1 -0.02715 0.00060 -0.00565 0.03318 0.02745 0.00030 D2 -3.13963 0.00015 -0.00360 0.00716 0.00342 -3.13621 D3 3.12714 0.00023 -0.00266 0.01340 0.01071 3.13786 D4 0.01466 -0.00023 -0.00061 -0.01261 -0.01332 0.00134 D5 0.01796 -0.00034 0.00406 -0.01802 -0.01398 0.00398 D6 -3.13535 0.00003 0.00120 0.00034 0.00139 -3.13396 D7 0.02453 -0.00058 0.00472 -0.03517 -0.03058 -0.00605 D8 -3.09702 -0.00025 0.00309 -0.01626 -0.01327 -3.11029 D9 3.13671 -0.00011 0.00262 -0.00877 -0.00628 3.13042 D10 0.01516 0.00022 0.00099 0.01014 0.01102 0.02618 D11 -0.00404 -0.00001 -0.00140 -0.00191 -0.00324 -0.00728 D12 3.13783 0.00027 0.00118 0.01540 0.01632 -3.12903 D13 -0.01051 0.00035 -0.00158 0.02092 0.01932 0.00881 D14 3.11133 0.00003 0.00011 0.00228 0.00236 3.11369 D15 3.13079 0.00005 -0.00408 0.00265 -0.00160 3.12920 D16 -0.03056 -0.00027 -0.00240 -0.01599 -0.01856 -0.04912 D17 2.73312 -0.00034 -0.00518 -0.03155 -0.03665 2.69647 D18 -0.41552 -0.00061 -0.00350 -0.04922 -0.05270 -0.46822 D19 -0.40815 -0.00001 -0.00224 -0.01123 -0.01349 -0.42163 D20 2.72640 -0.00027 -0.00056 -0.02890 -0.02953 2.69687 D21 3.13038 -0.00005 0.00125 -0.00472 -0.00347 3.12690 D22 -0.04281 -0.00006 0.00011 -0.00607 -0.00593 -0.04873 D23 -0.00474 0.00019 -0.00014 0.01150 0.01136 0.00662 D24 3.10526 0.00018 -0.00128 0.01015 0.00890 3.11417 D25 -3.13714 0.00001 -0.00238 0.00305 0.00065 -3.13650 D26 -0.00168 -0.00021 -0.00087 -0.01227 -0.01310 -0.01477 D27 3.12743 0.00000 -0.00082 -0.00168 -0.00247 3.12497 D28 0.01086 -0.00002 0.00142 -0.00411 -0.00270 0.00816 D29 0.01815 0.00002 0.00043 -0.00028 0.00019 0.01834 D30 -3.09842 0.00000 0.00266 -0.00272 -0.00004 -3.09847 D31 -3.13130 0.00003 -0.00066 0.00331 0.00268 -3.12862 D32 -0.01412 0.00007 -0.00284 0.00574 0.00295 -0.01118 D33 3.13497 0.00006 -0.00018 0.00432 0.00420 3.13917 D34 -0.01197 -0.00012 -0.00204 -0.00512 -0.00723 -0.01920 D35 0.01218 0.00007 0.00149 0.00257 0.00412 0.01630 D36 -3.13476 -0.00011 -0.00036 -0.00687 -0.00732 3.14111 D37 0.01318 -0.00022 0.00356 -0.01304 -0.00946 0.00372 D38 3.13987 -0.00009 0.00416 -0.00765 -0.00359 3.13628 D39 -0.00858 0.00027 -0.00328 0.01663 0.01329 0.00472 D40 -3.11342 0.00014 -0.00005 0.00812 0.00798 -3.10544 D41 -3.13452 0.00019 -0.00384 0.01120 0.00729 -3.12723 D42 0.04382 0.00006 -0.00061 0.00268 0.00198 0.04580 D43 -2.74959 0.00031 0.00025 0.03015 0.03045 -2.71914 D44 0.40159 0.00034 0.00332 0.03071 0.03403 0.43561 D45 0.37492 0.00040 0.00095 0.03611 0.03705 0.41197 D46 -2.75709 0.00042 0.00401 0.03667 0.04063 -2.71646 D47 -0.00231 -0.00022 0.00117 -0.01251 -0.01140 -0.01371 D48 -3.13679 0.00001 0.00369 0.00005 0.00368 -3.13311 D49 3.10155 -0.00007 -0.00218 -0.00365 -0.00592 3.09563 D50 -0.03292 0.00016 0.00034 0.00890 0.00915 -0.02377 D51 -3.13361 0.00012 0.00175 0.00467 0.00644 -3.12717 D52 0.03184 0.00026 0.00150 0.01296 0.01453 0.04637 D53 -0.00061 0.00010 -0.00096 0.00415 0.00317 0.00256 D54 -3.11834 0.00024 -0.00121 0.01245 0.01126 -3.10709 D55 -3.13633 -0.00040 0.00077 -0.02091 -0.02010 3.12676 D56 0.01343 -0.00040 0.00338 -0.02050 -0.01714 -0.00371 D57 0.00764 0.00018 0.00163 0.00967 0.01130 0.01893 D58 -3.14090 -0.00003 -0.00082 -0.00257 -0.00337 3.13891 D59 -0.01720 0.00034 -0.00282 0.02039 0.01764 0.00044 D60 -3.13435 0.00000 -0.00040 0.00113 0.00084 -3.13351 D61 3.10017 0.00020 -0.00263 0.01202 0.00940 3.10956 D62 -0.01698 -0.00014 -0.00022 -0.00725 -0.00740 -0.02438 D63 0.02715 -0.00066 0.00530 -0.03578 -0.03043 -0.00329 D64 -3.13057 -0.00012 0.00311 -0.00757 -0.00435 -3.13493 D65 -3.13864 -0.00033 0.00292 -0.01681 -0.01383 3.13072 D66 -0.01317 0.00021 0.00073 0.01140 0.01225 -0.00092 D67 -0.02335 0.00061 -0.00500 0.03240 0.02736 0.00401 D68 3.13312 0.00008 -0.00298 0.00620 0.00347 3.13659 Item Value Threshold Converged? Maximum Force 0.006199 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.108515 0.001800 NO RMS Displacement 0.025513 0.001200 NO Predicted change in Energy=-7.248659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.244095 -0.284136 0.494727 2 6 0 -5.906341 -1.435126 -0.164463 3 16 0 -4.844840 0.654023 0.901632 4 6 0 -3.774548 -0.521638 0.163866 5 6 0 -4.503523 -1.575584 -0.350477 6 1 0 -6.638192 -2.157283 -0.510152 7 6 0 -2.333994 -0.355290 0.157477 8 6 0 -1.383441 -1.351331 0.074850 9 6 0 -0.065381 -0.830830 0.075779 10 16 0 1.535798 -1.522545 0.017028 11 6 0 2.271234 0.086412 0.100181 12 6 0 1.318963 1.082369 0.173315 13 6 0 3.711514 0.258058 0.099310 14 6 0 0.002061 0.561571 0.169202 15 1 0 -1.637117 -2.404347 0.047855 16 1 0 -4.040647 -2.404513 -0.874417 17 16 0 -1.598995 1.254076 0.227218 18 6 0 4.431616 1.323547 0.602542 19 6 0 5.836019 1.189919 0.425749 20 6 0 6.184961 0.028814 -0.209487 21 16 0 4.794674 -0.929852 -0.600416 22 1 0 3.961161 2.159009 1.108873 23 1 0 6.560619 1.923294 0.762948 24 1 0 1.571057 2.135710 0.198322 25 1 0 -7.229376 0.072014 0.763367 26 1 0 7.174701 -0.325493 -0.464058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368718 0.000000 3 S 1.733098 2.574468 0.000000 4 C 2.502907 2.342392 1.752713 0.000000 5 C 2.326328 1.422051 2.579809 1.380853 0.000000 6 H 2.161892 1.084720 3.621145 3.366020 2.218261 7 C 3.925263 3.745845 2.806568 1.450140 2.540470 8 C 4.994113 4.530002 4.084886 2.532529 3.156913 9 C 6.216985 5.877049 5.072479 3.723074 4.520338 10 S 7.892313 7.444865 6.799449 5.405844 6.050725 11 C 8.532515 8.322130 7.183524 6.076616 6.990183 12 C 7.692236 7.658779 6.221446 5.340111 6.421870 13 C 9.978201 9.769318 8.603005 7.526833 8.429198 14 C 6.311549 6.245586 4.902800 3.928886 5.013759 15 H 5.091094 4.383006 4.513540 2.850730 3.010282 16 H 3.350484 2.219135 3.627081 2.166578 1.084386 17 S 4.900471 5.092981 3.369036 2.808951 4.095972 18 C 10.796624 10.727159 9.305394 8.422486 9.441923 19 C 12.169912 12.046668 10.704877 9.765295 10.731107 20 C 12.452924 12.179685 11.103242 9.981694 10.809147 21 S 11.111738 10.721804 9.883574 8.612916 9.323943 22 H 10.511584 10.578601 8.936083 8.241365 9.366310 23 H 12.996361 12.944658 11.476706 10.637305 11.657491 24 H 8.186582 8.294213 6.622219 5.969772 7.139707 25 H 1.081567 2.209697 2.458427 3.556355 3.374241 26 H 13.453069 13.131439 12.136470 10.968993 11.745490 6 7 8 9 10 6 H 0.000000 7 C 4.713706 0.000000 8 C 5.348288 1.379303 0.000000 9 C 6.730872 2.319358 1.417112 0.000000 10 S 8.215529 4.044441 2.924828 1.745192 0.000000 11 C 9.207852 4.626717 3.927391 2.510318 1.771023 12 C 8.618514 3.925712 3.638074 2.363525 2.618591 13 C 10.645268 6.076821 5.343155 3.930797 2.812660 14 C 7.207402 2.509567 2.363835 1.397161 2.592113 15 H 5.038170 2.167093 1.083477 2.224206 3.293314 16 H 2.634587 2.859508 3.011817 4.379737 5.715705 17 S 6.129812 1.770635 2.618746 2.592632 4.192939 18 C 11.657398 6.984988 6.422486 5.014160 4.102295 19 C 12.949347 8.319180 7.661702 6.247593 5.100628 20 C 13.011636 8.535502 7.698465 6.315627 4.906398 21 S 11.498920 7.191831 6.229184 4.907869 3.369391 22 H 11.558456 6.845132 6.477381 5.120494 4.541844 23 H 13.873734 9.201776 8.620020 7.208417 6.138325 24 H 9.291044 4.632081 4.572064 3.390178 3.662914 25 H 2.634600 4.951207 6.055982 7.253325 8.940241 26 H 13.933900 9.529033 8.636235 7.277745 5.784600 11 12 13 14 15 11 C 0.000000 12 C 1.379890 0.000000 13 C 1.450472 2.531652 0.000000 14 C 2.319415 1.416149 3.722506 0.000000 15 H 4.634850 4.572892 5.974856 3.390915 0.000000 16 H 6.855246 6.479314 8.254298 5.121551 2.574402 17 S 4.044533 2.923503 5.404620 1.745368 3.663017 18 C 2.539709 3.151351 1.380962 4.515457 7.143837 19 C 3.745852 4.525382 2.342743 5.873304 8.301163 20 C 3.926382 4.993441 2.503168 6.217354 8.195817 21 S 2.809160 4.090019 1.753278 5.077972 6.630410 22 H 2.858141 3.002604 2.166831 4.371415 7.300048 23 H 4.712984 5.341327 3.366129 6.724694 9.297458 24 H 2.167833 1.083377 2.849024 2.222726 5.561218 25 H 9.523739 8.628040 10.962602 7.272302 6.157733 26 H 4.952980 6.056235 3.556906 7.254975 9.068176 16 17 18 19 20 16 H 0.000000 17 S 4.534374 0.000000 18 C 9.373318 6.042679 0.000000 19 C 10.590510 7.437940 1.421780 0.000000 20 C 10.532155 7.891892 2.325928 1.368741 0.000000 21 S 8.961730 6.806873 2.580063 2.575042 1.733425 22 H 9.422745 5.701891 1.084295 2.218306 3.349790 23 H 11.567097 8.204521 2.217674 1.084707 2.162361 24 H 7.297645 3.290493 3.000967 4.374487 5.088559 25 H 4.357008 5.778055 11.729064 13.117478 13.449638 26 H 11.413796 8.941512 3.373645 2.209140 1.081630 21 22 23 24 25 21 S 0.000000 22 H 3.627323 0.000000 23 H 3.621845 2.632946 0.000000 24 H 4.519664 2.557781 5.025898 0.000000 25 H 12.142546 11.388724 13.913705 9.056806 0.000000 26 H 2.459343 4.355881 2.634328 6.156061 14.461743 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 6.223977 0.104320 -0.096714 2 6 0 5.902951 -1.190415 0.209866 3 16 0 4.808397 1.083286 -0.300152 4 6 0 3.753718 -0.274440 0.040782 5 6 0 4.500005 -1.410378 0.284613 6 1 0 6.646597 -1.961246 0.381413 7 6 0 2.308910 -0.151338 0.024024 8 6 0 1.392658 -1.155248 -0.210766 9 6 0 0.057595 -0.686457 -0.132986 10 16 0 -1.518489 -1.406999 -0.339079 11 6 0 -2.308080 0.145507 -0.018464 12 6 0 -1.390477 1.146795 0.225514 13 6 0 -3.752594 0.275211 -0.039081 14 6 0 -0.056684 0.676827 0.150660 15 1 0 1.683160 -2.169424 -0.457702 16 1 0 4.047581 -2.361571 0.542365 17 16 0 1.519220 1.397926 0.357667 18 6 0 -4.490870 1.419451 -0.268688 19 6 0 -5.895289 1.208526 -0.201034 20 6 0 -6.226192 -0.089702 0.079250 21 16 0 -4.818204 -1.084272 0.261355 22 1 0 -4.031797 2.372327 -0.507383 23 1 0 -6.632431 1.988018 -0.361041 24 1 0 -1.679489 2.160783 0.474524 25 1 0 7.205344 0.544046 -0.212246 26 1 0 -7.211533 -0.523939 0.181542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3419899 0.1088415 0.1014392 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 1605.7938797819 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= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 -0.000103 -0.000085 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) = -2131.02940395 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.000625495 0.000111552 -0.000661984 2 6 -0.000649945 -0.000456101 0.001345283 3 16 -0.000514434 0.000385387 0.000863828 4 6 0.000935805 -0.001555881 -0.000613442 5 6 0.000619608 0.001518504 -0.000606760 6 1 0.000301617 -0.000228424 -0.000044511 7 6 -0.001164778 -0.000520417 -0.000340903 8 6 0.000530486 -0.000293614 0.000301109 9 6 -0.000575406 0.003181290 0.000260178 10 16 -0.001077556 0.000130002 0.000593772 11 6 0.000999521 0.000877724 -0.000689483 12 6 0.000141129 0.000122587 0.000072636 13 6 -0.001047578 0.000809944 0.001404059 14 6 0.000025539 -0.003199540 -0.000525492 15 1 0.000103133 -0.000039053 0.000064199 16 1 -0.000238715 -0.000010849 -0.000117327 17 16 0.001412250 -0.000134034 0.000075954 18 6 -0.000744224 -0.001185855 0.000096899 19 6 0.000615456 0.000161161 -0.001163654 20 6 0.000790973 -0.000226199 0.001086470 21 16 0.000366691 0.000246528 -0.001437828 22 1 0.000157005 0.000096685 0.000035619 23 1 -0.000249819 0.000224939 -0.000077587 24 1 -0.000016268 0.000075425 0.000122450 25 1 -0.000033183 0.000186097 -0.000220425 26 1 -0.000061810 -0.000277856 0.000176942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199540 RMS 0.000819776 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 0.002753889 RMS 0.000448139 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= -7.66D-04 DEPred=-7.25D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.4270D+00 4.7024D-01 Trust test= 1.06D+00 RLast= 1.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00941 0.01079 0.01567 0.01596 0.01648 Eigenvalues --- 0.01692 0.01810 0.01893 0.01914 0.01925 Eigenvalues --- 0.01939 0.01947 0.01974 0.01989 0.01997 Eigenvalues --- 0.02004 0.02081 0.02110 0.02116 0.02131 Eigenvalues --- 0.02141 0.02252 0.02674 0.14015 0.15987 Eigenvalues --- 0.15988 0.15992 0.15997 0.16000 0.16001 Eigenvalues --- 0.16087 0.19717 0.22131 0.22371 0.23689 Eigenvalues --- 0.23703 0.23801 0.24433 0.24994 0.24996 Eigenvalues --- 0.24999 0.25048 0.27758 0.30980 0.34671 Eigenvalues --- 0.35448 0.35628 0.35656 0.35695 0.35729 Eigenvalues --- 0.35766 0.35826 0.35937 0.36072 0.36130 Eigenvalues --- 0.37077 0.37764 0.38584 0.38787 0.38807 Eigenvalues --- 0.39284 0.41000 0.41605 0.42368 0.42827 Eigenvalues --- 0.42873 0.43253 0.43739 0.43831 0.45652 Eigenvalues --- 0.46072 0.51190 RFO step: Lambda=-3.24017038D-04 EMin= 9.40800213D-03 Quartic linear search produced a step of 0.06583. Iteration 1 RMS(Cart)= 0.01733291 RMS(Int)= 0.00015214 Iteration 2 RMS(Cart)= 0.00024324 RMS(Int)= 0.00003096 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58650 -0.00009 -0.00029 -0.00099 -0.00129 2.58521 R2 3.27508 0.00040 0.00103 0.00427 0.00530 3.28038 R3 2.04387 0.00004 0.00008 0.00019 0.00027 2.04413 R4 2.68729 0.00055 0.00059 0.00234 0.00292 2.69021 R5 2.04982 -0.00004 0.00002 -0.00002 0.00000 2.04982 R6 3.31215 0.00119 0.00167 0.00802 0.00971 3.32186 R7 2.60943 -0.00069 -0.00067 -0.00326 -0.00391 2.60552 R8 2.74037 0.00021 0.00005 0.00019 0.00024 2.74061 R9 2.04919 -0.00004 0.00010 0.00021 0.00031 2.04950 R10 2.60651 0.00005 -0.00022 -0.00027 -0.00049 2.60602 R11 3.34601 0.00060 0.00135 0.00620 0.00755 3.35356 R12 2.67795 0.00007 0.00006 0.00003 0.00009 2.67804 R13 2.04748 0.00001 0.00011 0.00035 0.00046 2.04793 R14 3.29794 -0.00056 0.00123 0.00241 0.00364 3.30157 R15 2.64025 -0.00275 -0.00076 -0.00778 -0.00854 2.63171 R16 3.34675 0.00034 0.00134 0.00545 0.00679 3.35354 R17 2.60761 -0.00026 0.00014 -0.00026 -0.00012 2.60749 R18 2.74099 -0.00019 -0.00003 -0.00112 -0.00116 2.73984 R19 2.67613 0.00063 0.00012 0.00146 0.00157 2.67771 R20 2.04729 0.00007 0.00008 0.00043 0.00051 2.04780 R21 2.60964 -0.00073 -0.00049 -0.00293 -0.00340 2.60624 R22 3.31321 0.00092 0.00162 0.00718 0.00881 3.32203 R23 3.29827 -0.00060 0.00095 0.00138 0.00233 3.30059 R24 2.68677 0.00072 0.00059 0.00277 0.00336 2.69014 R25 2.04902 0.00002 0.00007 0.00028 0.00035 2.04937 R26 2.58655 -0.00014 -0.00023 -0.00100 -0.00125 2.58529 R27 2.04980 -0.00004 0.00002 -0.00003 -0.00001 2.04979 R28 3.27570 0.00024 0.00111 0.00409 0.00517 3.28087 R29 2.04398 -0.00001 0.00003 -0.00001 0.00002 2.04401 A1 1.94878 -0.00036 -0.00001 -0.00058 -0.00067 1.94812 A2 2.24124 0.00023 0.00098 0.00345 0.00445 2.24569 A3 2.09316 0.00014 -0.00097 -0.00284 -0.00379 2.08937 A4 1.97087 0.00012 0.00014 0.00035 0.00037 1.97124 A5 2.14939 0.00032 0.00001 0.00249 0.00249 2.15187 A6 2.16292 -0.00044 -0.00013 -0.00292 -0.00306 2.15986 A7 1.60190 0.00030 -0.00028 -0.00038 -0.00071 1.60119 A8 1.92451 -0.00060 -0.00016 -0.00211 -0.00230 1.92221 A9 2.13119 0.00032 -0.00054 -0.00073 -0.00126 2.12993 A10 2.22729 0.00027 0.00069 0.00280 0.00349 2.23078 A11 1.97868 0.00055 0.00033 0.00279 0.00305 1.98173 A12 2.16493 -0.00051 -0.00004 -0.00252 -0.00255 2.16237 A13 2.13895 -0.00002 -0.00032 0.00010 -0.00021 2.13874 A14 2.21683 0.00051 0.00080 0.00341 0.00421 2.22104 A15 2.11350 0.00068 -0.00056 0.00014 -0.00043 2.11307 A16 1.95266 -0.00119 -0.00025 -0.00349 -0.00375 1.94891 A17 1.95596 -0.00008 0.00023 0.00011 0.00034 1.95629 A18 2.14358 0.00015 -0.00032 0.00014 -0.00018 2.14340 A19 2.18310 -0.00007 0.00009 -0.00016 -0.00006 2.18304 A20 2.35710 -0.00074 -0.00030 -0.00287 -0.00316 2.35394 A21 1.99433 0.00107 0.00028 0.00420 0.00447 1.99881 A22 1.93154 -0.00034 0.00002 -0.00134 -0.00132 1.93021 A23 1.59013 0.00057 -0.00030 0.00046 0.00014 1.59027 A24 1.95156 -0.00096 -0.00025 -0.00272 -0.00300 1.94856 A25 2.11744 0.00012 -0.00069 -0.00224 -0.00294 2.11450 A26 2.21414 0.00084 0.00094 0.00486 0.00578 2.21993 A27 1.95644 -0.00017 0.00016 -0.00035 -0.00020 1.95624 A28 2.14408 0.00012 -0.00005 0.00044 0.00040 2.14448 A29 2.18219 0.00004 -0.00010 -0.00020 -0.00030 2.18189 A30 2.22543 0.00050 0.00066 0.00340 0.00405 2.22948 A31 2.13354 0.00005 -0.00059 -0.00177 -0.00236 2.13118 A32 1.92415 -0.00055 -0.00008 -0.00178 -0.00194 1.92221 A33 1.99499 0.00090 0.00036 0.00395 0.00430 1.99929 A34 1.93196 -0.00039 0.00006 -0.00143 -0.00138 1.93058 A35 2.35607 -0.00051 -0.00044 -0.00248 -0.00291 2.35317 A36 1.58964 0.00059 -0.00033 0.00074 0.00040 1.59004 A37 1.97931 0.00041 0.00023 0.00207 0.00224 1.98155 A38 2.13935 -0.00001 -0.00017 0.00019 0.00005 2.13939 A39 2.16405 -0.00040 -0.00007 -0.00216 -0.00220 2.16185 A40 1.97062 0.00018 0.00017 0.00079 0.00083 1.97145 A41 2.16235 -0.00038 -0.00019 -0.00276 -0.00293 2.15942 A42 2.15019 0.00020 0.00003 0.00186 0.00192 2.15210 A43 1.94910 -0.00045 0.00001 -0.00091 -0.00107 1.94803 A44 2.24003 0.00042 0.00092 0.00435 0.00527 2.24530 A45 2.09401 0.00004 -0.00092 -0.00327 -0.00419 2.08983 A46 1.60158 0.00042 -0.00031 -0.00002 -0.00047 1.60112 D1 0.00030 -0.00059 0.00181 -0.02660 -0.02477 -0.02447 D2 -3.13621 -0.00018 0.00022 -0.00877 -0.00849 3.13848 D3 3.13786 -0.00036 0.00071 -0.01691 -0.01621 3.12165 D4 0.00134 0.00005 -0.00088 0.00092 0.00007 0.00141 D5 0.00398 0.00037 -0.00092 0.01702 0.01609 0.02007 D6 -3.13396 0.00016 0.00009 0.00825 0.00837 -3.12559 D7 -0.00605 0.00056 -0.00201 0.02488 0.02289 0.01684 D8 -3.11029 0.00029 -0.00087 0.01391 0.01304 -3.09724 D9 3.13042 0.00014 -0.00041 0.00691 0.00654 3.13696 D10 0.02618 -0.00012 0.00073 -0.00406 -0.00330 0.02288 D11 -0.00728 -0.00005 -0.00021 -0.00294 -0.00315 -0.01043 D12 -3.12903 -0.00007 0.00107 -0.00090 0.00016 -3.12887 D13 0.00881 -0.00027 0.00127 -0.01145 -0.01017 -0.00136 D14 3.11369 -0.00002 0.00016 -0.00073 -0.00054 3.11315 D15 3.12920 -0.00025 -0.00011 -0.01368 -0.01380 3.11540 D16 -0.04912 0.00000 -0.00122 -0.00296 -0.00417 -0.05328 D17 2.69647 -0.00026 -0.00241 -0.03155 -0.03397 2.66250 D18 -0.46822 -0.00019 -0.00347 -0.02870 -0.03218 -0.50040 D19 -0.42163 -0.00027 -0.00089 -0.02907 -0.02995 -0.45158 D20 2.69687 -0.00020 -0.00194 -0.02622 -0.02816 2.66871 D21 3.12690 -0.00008 -0.00023 -0.00476 -0.00499 3.12191 D22 -0.04873 -0.00002 -0.00039 -0.00165 -0.00204 -0.05077 D23 0.00662 -0.00016 0.00075 -0.00741 -0.00666 -0.00004 D24 3.11417 -0.00010 0.00059 -0.00430 -0.00371 3.11046 D25 -3.13650 0.00010 0.00004 0.00491 0.00495 -3.13155 D26 -0.01477 0.00017 -0.00086 0.00743 0.00657 -0.00821 D27 3.12497 0.00007 -0.00016 0.00282 0.00266 3.12763 D28 0.00816 0.00006 -0.00018 0.00339 0.00322 0.01138 D29 0.01834 0.00000 0.00001 -0.00038 -0.00036 0.01797 D30 -3.09847 0.00000 0.00000 0.00018 0.00019 -3.09828 D31 -3.12862 -0.00015 0.00018 -0.00632 -0.00614 -3.13476 D32 -0.01118 -0.00013 0.00019 -0.00681 -0.00662 -0.01780 D33 3.13917 0.00001 0.00028 0.00054 0.00082 3.13999 D34 -0.01920 0.00007 -0.00048 0.00227 0.00180 -0.01740 D35 0.01630 0.00002 0.00027 0.00101 0.00128 0.01758 D36 3.14111 0.00008 -0.00048 0.00274 0.00226 -3.13981 D37 0.00372 0.00022 -0.00062 0.01127 0.01064 0.01436 D38 3.13628 0.00003 -0.00024 0.00016 -0.00003 3.13625 D39 0.00472 -0.00025 0.00088 -0.01268 -0.01179 -0.00707 D40 -3.10544 -0.00018 0.00053 -0.00890 -0.00836 -3.11380 D41 -3.12723 -0.00005 0.00048 -0.00077 -0.00027 -3.12750 D42 0.04580 0.00002 0.00013 0.00301 0.00315 0.04896 D43 -2.71914 0.00026 0.00200 0.03006 0.03206 -2.68708 D44 0.43561 0.00052 0.00224 0.04604 0.04829 0.48390 D45 0.41197 0.00004 0.00244 0.01712 0.01955 0.43152 D46 -2.71646 0.00030 0.00267 0.03311 0.03578 -2.68068 D47 -0.01371 0.00014 -0.00075 0.00762 0.00689 -0.00682 D48 -3.13311 0.00006 0.00024 0.00530 0.00554 -3.12757 D49 3.09563 0.00007 -0.00039 0.00376 0.00339 3.09902 D50 -0.02377 -0.00001 0.00060 0.00144 0.00205 -0.02173 D51 -3.12717 0.00008 0.00042 0.00735 0.00779 -3.11938 D52 0.04637 0.00000 0.00096 0.00391 0.00486 0.05123 D53 0.00256 -0.00015 0.00021 -0.00706 -0.00686 -0.00430 D54 -3.10709 -0.00024 0.00074 -0.01051 -0.00979 -3.11687 D55 3.12676 0.00026 -0.00132 0.00809 0.00680 3.13355 D56 -0.00371 0.00048 -0.00113 0.02157 0.02042 0.01671 D57 0.01893 -0.00013 0.00074 -0.00539 -0.00466 0.01428 D58 3.13891 -0.00004 -0.00022 -0.00308 -0.00330 3.13561 D59 0.00044 -0.00038 0.00116 -0.01678 -0.01562 -0.01518 D60 -3.13351 -0.00004 0.00006 -0.00201 -0.00199 -3.13549 D61 3.10956 -0.00028 0.00062 -0.01323 -0.01260 3.09696 D62 -0.02438 0.00005 -0.00049 0.00154 0.00103 -0.02335 D63 -0.00329 0.00073 -0.00200 0.03301 0.03100 0.02771 D64 -3.13493 0.00027 -0.00029 0.01292 0.01261 -3.12231 D65 3.13072 0.00040 -0.00091 0.01834 0.01741 -3.13506 D66 -0.00092 -0.00007 0.00081 -0.00176 -0.00098 -0.00190 D67 0.00401 -0.00070 0.00180 -0.03136 -0.02954 -0.02552 D68 3.13659 -0.00027 0.00023 -0.01311 -0.01294 3.12366 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.083945 0.001800 NO RMS Displacement 0.017355 0.001200 NO Predicted change in Energy=-1.670461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.252706 -0.290388 0.489044 2 6 0 -5.911360 -1.438811 -0.171358 3 16 0 -4.852100 0.641053 0.918096 4 6 0 -3.777747 -0.525882 0.160420 5 6 0 -4.507620 -1.568699 -0.369538 6 1 0 -6.639197 -2.161696 -0.523925 7 6 0 -2.337040 -0.359643 0.162435 8 6 0 -1.381991 -1.352671 0.102916 9 6 0 -0.066005 -0.826834 0.099507 10 16 0 1.537722 -1.518716 0.057351 11 6 0 2.273094 0.095654 0.105235 12 6 0 1.317173 1.088664 0.168996 13 6 0 3.713110 0.264287 0.101499 14 6 0 0.001557 0.562363 0.170299 15 1 0 -1.631326 -2.407264 0.092277 16 1 0 -4.046115 -2.389865 -0.907075 17 16 0 -1.601427 1.254474 0.215382 18 6 0 4.440773 1.319617 0.610299 19 6 0 5.844992 1.187174 0.417554 20 6 0 6.189035 0.026133 -0.219044 21 16 0 4.789812 -0.912924 -0.636906 22 1 0 3.977976 2.150973 1.130644 23 1 0 6.571066 1.918024 0.757044 24 1 0 1.564845 2.143565 0.180638 25 1 0 -7.237640 0.068641 0.755679 26 1 0 7.175010 -0.336379 -0.476700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368036 0.000000 3 S 1.735905 2.575805 0.000000 4 C 2.507762 2.344316 1.757852 0.000000 5 C 2.327351 1.423598 2.580633 1.378781 0.000000 6 H 2.162701 1.084718 3.623333 3.366320 2.217905 7 C 3.929874 3.748571 2.810327 1.450268 2.540911 8 C 5.000140 4.538483 4.084251 2.535061 3.168507 9 C 6.222121 5.883541 5.072621 3.724422 4.527507 10 S 7.898475 7.453020 6.799655 5.408378 6.060602 11 C 8.543161 8.331649 7.192120 6.082930 6.998112 12 C 7.701122 7.665224 6.230685 5.344628 6.424937 13 C 9.988761 9.777802 8.612294 7.532647 8.435764 14 C 6.320174 6.251721 4.911556 3.932877 5.016526 15 H 5.098602 4.396146 4.510831 2.855060 3.031425 16 H 3.350522 2.219217 3.628680 2.164717 1.084549 17 S 4.908756 5.096947 3.381859 2.812305 4.093702 18 C 10.814681 10.741814 9.322697 8.435184 9.453898 19 C 12.187805 12.060448 10.722712 9.777412 10.742017 20 C 12.465894 12.188843 11.116559 9.989268 10.815941 21 S 11.117217 10.724195 9.889355 8.613281 9.324365 22 H 10.537493 10.600977 8.960763 8.261848 9.385726 23 H 13.015300 12.959214 11.495448 10.650191 11.668921 24 H 8.193495 8.297648 6.631635 5.972408 7.138518 25 H 1.081708 2.211522 2.458625 3.560709 3.376389 26 H 13.462479 13.136273 12.147107 10.972909 11.747934 6 7 8 9 10 6 H 0.000000 7 C 4.714556 0.000000 8 C 5.355900 1.379045 0.000000 9 C 6.736274 2.319446 1.417158 0.000000 10 S 8.222731 4.045772 2.924786 1.747117 0.000000 11 C 9.215227 4.632915 3.931577 2.514438 1.774615 12 C 8.622575 3.930764 3.640051 2.363713 2.619072 13 C 10.651141 6.082542 5.345522 3.933479 2.813070 14 C 7.211246 2.513801 2.363493 1.392639 2.589102 15 H 5.051612 2.166958 1.083719 2.224419 3.291443 16 H 2.631148 2.861222 3.032063 4.392897 5.733083 17 S 6.131551 1.774627 2.618779 2.588975 4.191636 18 C 11.669265 6.997089 6.426752 5.017889 4.097511 19 C 12.959795 8.330869 7.666752 6.252780 5.099428 20 C 13.017031 8.543320 7.702286 6.320961 4.908938 21 S 11.497584 7.192850 6.231522 4.912094 3.380099 22 H 11.578475 6.864405 6.485445 5.126827 4.535793 23 H 13.885102 9.213885 8.624178 7.212303 6.134763 24 H 9.291824 4.635849 4.573134 3.389620 3.664456 25 H 2.640062 4.954922 6.060928 7.257051 8.945074 26 H 13.934358 9.533527 8.636613 7.280443 5.784648 11 12 13 14 15 11 C 0.000000 12 C 1.379826 0.000000 13 C 1.449861 2.534692 0.000000 14 C 2.319898 1.416982 3.724138 0.000000 15 H 4.637807 4.573952 5.974969 3.389849 0.000000 16 H 6.865491 6.482510 8.262403 5.124454 2.613468 17 S 4.045604 2.923674 5.407193 1.746599 3.663928 18 C 2.540080 3.163063 1.379164 4.524784 7.143414 19 C 3.747988 4.535706 2.344468 5.881942 8.301874 20 C 3.929960 5.001459 2.507922 6.222862 8.196120 21 S 2.811027 4.088405 1.757941 5.074981 6.632930 22 H 2.860494 3.022109 2.165382 4.388377 7.302054 23 H 4.713645 5.351358 3.366378 6.733538 9.296734 24 H 2.168235 1.083648 2.855344 2.223551 5.561777 25 H 9.532989 8.635362 10.972017 7.279589 6.164493 26 H 4.955208 6.063162 3.560880 7.258427 9.064427 16 17 18 19 20 16 H 0.000000 17 S 4.529637 0.000000 18 C 9.385624 6.055443 0.000000 19 C 10.601124 7.449467 1.423559 0.000000 20 C 10.538915 7.898662 2.327516 1.368079 0.000000 21 S 8.962586 6.802349 2.581005 2.575986 1.736163 22 H 9.442327 5.724610 1.084478 2.218818 3.350431 23 H 11.578071 8.217259 2.217605 1.084703 2.162856 24 H 7.295065 3.288916 3.022327 4.392091 5.101607 25 H 4.358307 5.784896 11.746124 13.134714 13.462077 26 H 11.415589 8.946264 3.376380 2.211302 1.081641 21 22 23 24 25 21 S 0.000000 22 H 3.629157 0.000000 23 H 3.623566 2.630201 0.000000 24 H 4.517844 2.593408 5.044339 0.000000 25 H 12.147525 11.413446 13.931999 9.061994 0.000000 26 H 2.459114 4.357924 2.639926 6.168968 14.470912 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 6.231375 0.101038 -0.084452 2 6 0 5.907385 -1.191762 0.224125 3 16 0 4.814965 1.078185 -0.313211 4 6 0 3.755899 -0.277383 0.048529 5 6 0 4.502747 -1.406055 0.311881 6 1 0 6.647247 -1.964528 0.403158 7 6 0 2.311188 -0.153369 0.021925 8 6 0 1.392388 -1.149137 -0.235017 9 6 0 0.058532 -0.677452 -0.153309 10 16 0 -1.518570 -1.395188 -0.376964 11 6 0 -2.311408 0.152442 -0.022693 12 6 0 -1.391569 1.149366 0.230208 13 6 0 -3.755746 0.277217 -0.043087 14 6 0 -0.058149 0.676653 0.150381 15 1 0 1.680423 -2.160380 -0.497450 16 1 0 4.051388 -2.353689 0.584850 17 16 0 1.518320 1.395385 0.371247 18 6 0 -4.501695 1.412242 -0.282608 19 6 0 -5.906500 1.196954 -0.200790 20 6 0 -6.231769 -0.101596 0.081357 21 16 0 -4.816010 -1.083069 0.297233 22 1 0 -4.050109 2.365048 -0.536230 23 1 0 -6.645418 1.973879 -0.365012 24 1 0 -1.677917 2.161220 0.491838 25 1 0 7.211961 0.543770 -0.196396 26 1 0 -7.212907 -0.545269 0.183677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416107 0.1085850 0.1013279 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 1604.5192137070 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= 7.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000010 -0.000098 Ang= -0.02 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) = -2131.02950647 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 0.000797807 0.000409353 0.001048951 2 6 -0.000088628 0.000334518 -0.000811400 3 16 -0.000180409 -0.000635517 -0.000806876 4 6 0.000054967 0.000646061 0.000677850 5 6 -0.000146745 -0.000513116 0.000287093 6 1 0.000127530 0.000001643 -0.000179167 7 6 0.000008534 0.000898344 0.000042538 8 6 -0.000286336 -0.000508171 -0.000085091 9 6 0.001211006 -0.000380745 0.000169020 10 16 -0.000818621 0.000947237 -0.000043523 11 6 -0.000624291 -0.000427394 0.000258194 12 6 0.000540305 0.000011286 -0.000389437 13 6 0.000157126 -0.000267339 -0.000804934 14 6 -0.000996952 0.000323043 0.000166738 15 1 0.000127237 0.000090403 0.000001035 16 1 -0.000143703 -0.000024330 0.000015637 17 16 0.000681378 -0.000826673 -0.000288337 18 6 0.000280596 0.000082380 -0.000181345 19 6 -0.000014418 -0.000330426 0.000827953 20 6 -0.000887531 -0.000219452 -0.001334558 21 16 0.000203694 0.000536411 0.001314824 22 1 0.000117122 0.000002831 0.000057384 23 1 -0.000087359 -0.000034339 0.000214125 24 1 -0.000039613 -0.000080244 -0.000070693 25 1 -0.000062698 -0.000317169 -0.000044020 26 1 0.000070002 0.000281404 -0.000041960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334558 RMS 0.000500333 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 0.001179770 RMS 0.000254799 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= -1.03D-04 DEPred=-1.67D-04 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8342D-01 Trust test= 6.14D-01 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00730 0.01064 0.01567 0.01595 0.01663 Eigenvalues --- 0.01699 0.01810 0.01898 0.01915 0.01925 Eigenvalues --- 0.01942 0.01947 0.01974 0.01995 0.02000 Eigenvalues --- 0.02004 0.02081 0.02110 0.02113 0.02132 Eigenvalues --- 0.02140 0.02251 0.04056 0.14633 0.15902 Eigenvalues --- 0.15990 0.15990 0.15994 0.15996 0.16000 Eigenvalues --- 0.16016 0.19767 0.22126 0.22400 0.23608 Eigenvalues --- 0.23696 0.23805 0.24428 0.24882 0.24993 Eigenvalues --- 0.24998 0.25022 0.28230 0.30857 0.34773 Eigenvalues --- 0.35451 0.35600 0.35646 0.35685 0.35705 Eigenvalues --- 0.35735 0.35813 0.35940 0.35959 0.36088 Eigenvalues --- 0.36953 0.37762 0.38277 0.38784 0.38820 Eigenvalues --- 0.39089 0.40988 0.41625 0.42324 0.42833 Eigenvalues --- 0.42946 0.43525 0.43824 0.44243 0.45684 Eigenvalues --- 0.46006 0.49929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.58425971D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72651 0.27349 Iteration 1 RMS(Cart)= 0.01037385 RMS(Int)= 0.00004569 Iteration 2 RMS(Cart)= 0.00007030 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58521 0.00008 0.00035 -0.00010 0.00025 2.58547 R2 3.28038 -0.00060 -0.00145 0.00019 -0.00126 3.27913 R3 2.04413 -0.00006 -0.00007 -0.00007 -0.00014 2.04399 R4 2.69021 -0.00036 -0.00080 0.00016 -0.00063 2.68958 R5 2.04982 -0.00003 0.00000 -0.00008 -0.00008 2.04975 R6 3.32186 -0.00059 -0.00266 0.00159 -0.00107 3.32079 R7 2.60552 0.00029 0.00107 -0.00062 0.00045 2.60597 R8 2.74061 -0.00034 -0.00007 -0.00062 -0.00069 2.73992 R9 2.04950 -0.00005 -0.00008 -0.00005 -0.00014 2.04937 R10 2.60602 0.00008 0.00013 0.00021 0.00034 2.60636 R11 3.35356 -0.00050 -0.00206 0.00101 -0.00106 3.35250 R12 2.67804 -0.00003 -0.00002 -0.00005 -0.00007 2.67797 R13 2.04793 -0.00012 -0.00012 -0.00013 -0.00025 2.04768 R14 3.30157 -0.00118 -0.00099 -0.00166 -0.00265 3.29892 R15 2.63171 0.00002 0.00234 -0.00303 -0.00069 2.63101 R16 3.35354 -0.00058 -0.00186 0.00051 -0.00135 3.35219 R17 2.60749 -0.00046 0.00003 -0.00081 -0.00078 2.60671 R18 2.73984 -0.00015 0.00032 -0.00077 -0.00045 2.73939 R19 2.67771 0.00002 -0.00043 0.00068 0.00025 2.67795 R20 2.04780 -0.00009 -0.00014 -0.00002 -0.00016 2.04764 R21 2.60624 0.00010 0.00093 -0.00084 0.00008 2.60633 R22 3.32203 -0.00070 -0.00241 0.00105 -0.00136 3.32066 R23 3.30059 -0.00089 -0.00064 -0.00158 -0.00221 3.29838 R24 2.69014 -0.00039 -0.00092 0.00030 -0.00062 2.68951 R25 2.04937 -0.00002 -0.00009 0.00005 -0.00004 2.04933 R26 2.58529 0.00002 0.00034 -0.00020 0.00014 2.58543 R27 2.04979 -0.00001 0.00000 -0.00005 -0.00005 2.04974 R28 3.28087 -0.00073 -0.00142 -0.00014 -0.00155 3.27932 R29 2.04401 -0.00002 -0.00001 -0.00006 -0.00007 2.04394 A1 1.94812 0.00008 0.00018 -0.00001 0.00017 1.94828 A2 2.24569 -0.00035 -0.00122 -0.00043 -0.00166 2.24403 A3 2.08937 0.00027 0.00104 0.00047 0.00149 2.09087 A4 1.97124 -0.00008 -0.00010 -0.00009 -0.00018 1.97107 A5 2.15187 0.00020 -0.00068 0.00195 0.00128 2.15315 A6 2.15986 -0.00012 0.00084 -0.00187 -0.00103 2.15883 A7 1.60119 0.00009 0.00019 0.00015 0.00035 1.60154 A8 1.92221 0.00000 0.00063 -0.00077 -0.00014 1.92207 A9 2.12993 0.00026 0.00035 0.00074 0.00108 2.13101 A10 2.23078 -0.00026 -0.00095 0.00008 -0.00088 2.22990 A11 1.98173 -0.00010 -0.00083 0.00083 0.00001 1.98173 A12 2.16237 -0.00009 0.00070 -0.00171 -0.00101 2.16137 A13 2.13874 0.00018 0.00006 0.00083 0.00089 2.13963 A14 2.22104 -0.00041 -0.00115 -0.00015 -0.00131 2.21973 A15 2.11307 0.00029 0.00012 0.00119 0.00131 2.11438 A16 1.94891 0.00011 0.00102 -0.00105 -0.00003 1.94888 A17 1.95629 -0.00027 -0.00009 -0.00075 -0.00085 1.95545 A18 2.14340 0.00024 0.00005 0.00101 0.00106 2.14446 A19 2.18304 0.00003 0.00002 -0.00029 -0.00027 2.18277 A20 2.35394 -0.00007 0.00086 -0.00140 -0.00054 2.35340 A21 1.99881 -0.00006 -0.00122 0.00165 0.00042 1.99923 A22 1.93021 0.00013 0.00036 -0.00022 0.00014 1.93036 A23 1.59027 0.00007 -0.00004 0.00037 0.00034 1.59061 A24 1.94856 0.00019 0.00082 -0.00055 0.00027 1.94884 A25 2.11450 -0.00004 0.00080 -0.00079 0.00002 2.11451 A26 2.21993 -0.00015 -0.00158 0.00129 -0.00029 2.21964 A27 1.95624 -0.00023 0.00006 -0.00083 -0.00077 1.95546 A28 2.14448 0.00013 -0.00011 0.00065 0.00054 2.14502 A29 2.18189 0.00010 0.00008 0.00020 0.00028 2.18217 A30 2.22948 0.00006 -0.00111 0.00136 0.00026 2.22974 A31 2.13118 -0.00001 0.00065 -0.00053 0.00012 2.13130 A32 1.92221 -0.00004 0.00053 -0.00081 -0.00027 1.92193 A33 1.99929 -0.00016 -0.00118 0.00123 0.00005 1.99934 A34 1.93058 0.00013 0.00038 -0.00039 -0.00001 1.93057 A35 2.35317 0.00003 0.00079 -0.00084 -0.00005 2.35311 A36 1.59004 0.00009 -0.00011 0.00056 0.00045 1.59049 A37 1.98155 -0.00004 -0.00061 0.00074 0.00013 1.98168 A38 2.13939 0.00013 -0.00001 0.00067 0.00065 2.14005 A39 2.16185 -0.00009 0.00060 -0.00147 -0.00086 2.16098 A40 1.97145 -0.00009 -0.00023 0.00008 -0.00014 1.97131 A41 2.15942 -0.00007 0.00080 -0.00155 -0.00075 2.15867 A42 2.15210 0.00017 -0.00052 0.00152 0.00099 2.15310 A43 1.94803 0.00004 0.00029 -0.00028 0.00002 1.94804 A44 2.24530 -0.00026 -0.00144 0.00031 -0.00114 2.24416 A45 2.08983 0.00023 0.00114 0.00001 0.00115 2.09097 A46 1.60112 0.00015 0.00013 0.00048 0.00062 1.60173 D1 -0.02447 0.00048 0.00677 0.00420 0.01097 -0.01350 D2 3.13848 0.00024 0.00232 0.00437 0.00667 -3.13803 D3 3.12165 0.00017 0.00443 -0.00186 0.00257 3.12422 D4 0.00141 -0.00007 -0.00002 -0.00169 -0.00172 -0.00031 D5 0.02007 -0.00036 -0.00440 -0.00452 -0.00892 0.01115 D6 -3.12559 -0.00008 -0.00229 0.00093 -0.00137 -3.12696 D7 0.01684 -0.00038 -0.00626 -0.00139 -0.00766 0.00918 D8 -3.09724 -0.00019 -0.00357 0.00007 -0.00351 -3.10075 D9 3.13696 -0.00014 -0.00179 -0.00151 -0.00331 3.13365 D10 0.02288 0.00006 0.00090 -0.00005 0.00084 0.02372 D11 -0.01043 0.00014 0.00086 0.00368 0.00454 -0.00589 D12 -3.12887 0.00009 -0.00004 0.00178 0.00173 -3.12714 D13 -0.00136 0.00010 0.00278 -0.00201 0.00077 -0.00059 D14 3.11315 -0.00010 0.00015 -0.00349 -0.00336 3.10979 D15 3.11540 0.00017 0.00377 0.00003 0.00381 3.11921 D16 -0.05328 -0.00002 0.00114 -0.00145 -0.00031 -0.05360 D17 2.66250 -0.00009 0.00929 -0.02168 -0.01239 2.65012 D18 -0.50040 -0.00015 0.00880 -0.02270 -0.01389 -0.51429 D19 -0.45158 -0.00016 0.00819 -0.02393 -0.01574 -0.46732 D20 2.66871 -0.00022 0.00770 -0.02494 -0.01724 2.65146 D21 3.12191 0.00005 0.00136 -0.00031 0.00105 3.12296 D22 -0.05077 -0.00001 0.00056 -0.00129 -0.00074 -0.05151 D23 -0.00004 0.00011 0.00182 0.00060 0.00242 0.00238 D24 3.11046 0.00004 0.00101 -0.00038 0.00063 3.11109 D25 -3.13155 -0.00003 -0.00135 0.00077 -0.00059 -3.13214 D26 -0.00821 -0.00010 -0.00180 -0.00010 -0.00190 -0.01010 D27 3.12763 -0.00002 -0.00073 0.00037 -0.00036 3.12727 D28 0.01138 -0.00007 -0.00088 -0.00095 -0.00183 0.00955 D29 0.01797 0.00004 0.00010 0.00135 0.00144 0.01942 D30 -3.09828 -0.00001 -0.00005 0.00003 -0.00002 -3.09830 D31 -3.13476 0.00004 0.00168 -0.00155 0.00013 -3.13463 D32 -0.01780 0.00009 0.00181 -0.00025 0.00156 -0.01624 D33 3.13999 0.00002 -0.00022 0.00092 0.00070 3.14069 D34 -0.01740 -0.00001 -0.00049 0.00085 0.00036 -0.01704 D35 0.01758 -0.00002 -0.00035 -0.00005 -0.00040 0.01718 D36 -3.13981 -0.00004 -0.00062 -0.00012 -0.00074 -3.14055 D37 0.01436 -0.00013 -0.00291 0.00051 -0.00240 0.01196 D38 3.13625 -0.00009 0.00001 -0.00264 -0.00265 3.13360 D39 -0.00707 0.00015 0.00322 -0.00062 0.00260 -0.00448 D40 -3.11380 0.00008 0.00229 -0.00103 0.00126 -3.11254 D41 -3.12750 0.00010 0.00007 0.00279 0.00286 -3.12464 D42 0.04896 0.00004 -0.00086 0.00239 0.00152 0.05048 D43 -2.68708 0.00028 -0.00877 0.02843 0.01967 -2.66741 D44 0.48390 0.00007 -0.01321 0.02760 0.01439 0.49829 D45 0.43152 0.00033 -0.00535 0.02473 0.01938 0.45091 D46 -2.68068 0.00012 -0.00979 0.02389 0.01411 -2.66657 D47 -0.00682 -0.00008 -0.00188 0.00045 -0.00144 -0.00826 D48 -3.12757 -0.00005 -0.00152 0.00052 -0.00099 -3.12856 D49 3.09902 -0.00001 -0.00093 0.00087 -0.00007 3.09895 D50 -0.02173 0.00002 -0.00056 0.00094 0.00038 -0.02134 D51 -3.11938 -0.00005 -0.00213 0.00030 -0.00184 -3.12121 D52 0.05123 0.00006 -0.00133 0.00250 0.00117 0.05241 D53 -0.00430 0.00014 0.00188 0.00105 0.00293 -0.00137 D54 -3.11687 0.00025 0.00268 0.00325 0.00594 -3.11094 D55 3.13355 -0.00025 -0.00186 -0.00344 -0.00531 3.12824 D56 0.01671 -0.00042 -0.00559 -0.00418 -0.00976 0.00695 D57 0.01428 0.00006 0.00127 -0.00043 0.00085 0.01513 D58 3.13561 0.00003 0.00090 -0.00049 0.00042 3.13603 D59 -0.01518 0.00034 0.00427 0.00384 0.00812 -0.00707 D60 -3.13549 0.00007 0.00054 0.00179 0.00235 -3.13315 D61 3.09696 0.00023 0.00345 0.00165 0.00509 3.10205 D62 -0.02335 -0.00003 -0.00028 -0.00040 -0.00068 -0.02403 D63 0.02771 -0.00066 -0.00848 -0.00698 -0.01545 0.01226 D64 -3.12231 -0.00018 -0.00345 -0.00005 -0.00350 -3.12581 D65 -3.13506 -0.00039 -0.00476 -0.00498 -0.00973 3.13840 D66 -0.00190 0.00008 0.00027 0.00195 0.00223 0.00032 D67 -0.02552 0.00062 0.00808 0.00641 0.01448 -0.01104 D68 3.12366 0.00019 0.00354 0.00017 0.00373 3.12738 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.054050 0.001800 NO RMS Displacement 0.010372 0.001200 NO Predicted change in Energy=-4.791391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.251112 -0.295640 0.497674 2 6 0 -5.909807 -1.437268 -0.174700 3 16 0 -4.852024 0.638223 0.923706 4 6 0 -3.776917 -0.524817 0.162432 5 6 0 -4.506171 -1.566177 -0.371842 6 1 0 -6.636512 -2.158206 -0.533413 7 6 0 -2.336719 -0.357326 0.162029 8 6 0 -1.381984 -1.351442 0.112244 9 6 0 -0.066238 -0.825159 0.104107 10 16 0 1.536112 -1.517102 0.069434 11 6 0 2.271961 0.096656 0.101754 12 6 0 1.316987 1.090764 0.152285 13 6 0 3.711836 0.264466 0.100237 14 6 0 0.001283 0.564381 0.159247 15 1 0 -1.630579 -2.406124 0.113258 16 1 0 -4.045234 -2.383876 -0.914979 17 16 0 -1.600651 1.256486 0.195629 18 6 0 4.440151 1.314832 0.618411 19 6 0 5.844222 1.181964 0.427330 20 6 0 6.186945 0.030061 -0.226507 21 16 0 4.788448 -0.910252 -0.640549 22 1 0 3.978551 2.141798 1.146709 23 1 0 6.570183 1.908606 0.775894 24 1 0 1.564869 2.145592 0.152036 25 1 0 -7.236656 0.058929 0.767703 26 1 0 7.172946 -0.328519 -0.489358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368171 0.000000 3 S 1.735239 2.575474 0.000000 4 C 2.507300 2.344237 1.757287 0.000000 5 C 2.327046 1.423262 2.580202 1.379019 0.000000 6 H 2.163522 1.084678 3.623205 3.365925 2.216971 7 C 3.929241 3.747882 2.810343 1.449904 2.540248 8 C 4.997168 4.537718 4.081472 2.534074 3.168753 9 C 6.219964 5.882151 5.071190 3.723270 4.526438 10 S 7.894063 7.450348 6.795844 5.405697 6.058574 11 C 8.541278 8.328907 7.191666 6.081023 6.995169 12 C 7.701788 7.663186 6.233505 5.343974 6.422088 13 C 9.986592 9.774840 8.611474 7.530488 8.432660 14 C 6.320333 6.249728 4.913699 3.932067 5.013828 15 H 5.094237 4.396975 4.505839 2.854558 3.034776 16 H 3.349958 2.218267 3.628327 2.165389 1.084478 17 S 4.911937 5.095320 3.388771 2.812521 4.090415 18 C 10.812553 10.738934 9.321776 8.432818 9.450793 19 C 12.185457 12.057363 10.721554 9.774946 10.738789 20 C 12.463378 12.185530 11.115381 9.986877 10.812578 21 S 11.115088 10.721353 9.888547 8.611551 9.321608 22 H 10.536051 10.598842 8.960442 8.259958 9.383261 23 H 13.012368 12.955642 11.493586 10.647082 11.665206 24 H 8.195648 8.295446 6.636577 5.972091 7.135069 25 H 1.081633 2.210714 2.458941 3.560464 3.375660 26 H 13.460337 13.133422 12.146244 10.971001 11.745101 6 7 8 9 10 6 H 0.000000 7 C 4.713282 0.000000 8 C 5.355167 1.379226 0.000000 9 C 6.734386 2.318902 1.417119 0.000000 10 S 8.219868 4.043820 2.923109 1.745713 0.000000 11 C 9.211338 4.631379 3.930447 2.513349 1.773903 12 C 8.618825 3.930221 3.640113 2.363556 2.618367 13 C 10.647026 6.080745 5.343997 3.932066 2.812242 14 C 7.207814 2.513127 2.363475 1.392271 2.587728 15 H 5.053614 2.167622 1.083584 2.224117 3.289410 16 H 2.628924 2.861097 3.035459 4.393239 5.733393 17 S 6.127930 1.774067 2.618407 2.587671 4.189033 18 C 11.665383 6.995024 6.423587 5.015138 4.093246 19 C 12.955636 8.328721 7.663908 6.250324 5.096357 20 C 13.012447 8.541305 7.701428 6.320048 4.910350 21 S 11.493415 7.191513 6.231819 4.912202 3.383789 22 H 11.575510 6.862788 6.481372 5.123492 4.529192 23 H 13.880564 9.211090 8.620053 7.208804 6.129961 24 H 9.287367 4.635417 4.573267 3.389420 3.663738 25 H 2.639841 4.954744 6.057718 7.255126 8.940521 26 H 13.930214 9.531992 8.636847 7.280429 5.787821 11 12 13 14 15 11 C 0.000000 12 C 1.379413 0.000000 13 C 1.449621 2.533925 0.000000 14 C 2.319063 1.417112 3.723122 0.000000 15 H 4.636147 4.573609 5.972740 3.389541 0.000000 16 H 6.862488 6.478086 8.259329 5.120594 2.624563 17 S 4.043655 2.922662 5.405156 1.745429 3.663658 18 C 2.540065 3.165695 1.379208 4.525213 7.138239 19 C 3.747658 4.536499 2.344326 5.881600 8.297329 20 C 3.929286 4.998506 2.507563 6.220669 8.195372 21 S 2.810263 4.084567 1.757219 5.072589 6.633985 22 H 2.861291 3.029434 2.165784 4.391126 7.294790 23 H 4.712997 5.352926 3.365985 6.733323 9.290236 24 H 2.168097 1.083562 2.854957 2.223754 5.561520 25 H 9.531984 8.637606 10.970744 7.281034 6.158967 26 H 4.954779 6.059565 3.560693 7.256081 9.065410 16 17 18 19 20 16 H 0.000000 17 S 4.523458 0.000000 18 C 9.382616 6.055859 0.000000 19 C 10.598035 7.448850 1.423230 0.000000 20 C 10.535587 7.894870 2.327190 1.368153 0.000000 21 S 8.959956 6.798126 2.580173 2.575343 1.735343 22 H 9.439990 5.728509 1.084457 2.217998 3.349950 23 H 11.574608 8.217328 2.216846 1.084678 2.163472 24 H 7.288886 3.288301 3.029011 4.395136 5.097289 25 H 4.357050 5.790161 11.745100 13.133408 13.460399 26 H 11.412854 8.941893 3.375785 2.210743 1.081604 21 22 23 24 25 21 S 0.000000 22 H 3.628393 0.000000 23 H 3.623100 2.628391 0.000000 24 H 4.511965 2.610603 5.049606 0.000000 25 H 12.146011 11.413275 13.930189 9.066424 0.000000 26 H 2.459087 4.356988 2.639870 6.163046 14.469518 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 6.230133 0.098572 -0.094661 2 6 0 5.905591 -1.190148 0.230555 3 16 0 4.814922 1.076501 -0.322449 4 6 0 3.754954 -0.275506 0.047147 5 6 0 4.501079 -1.403172 0.317994 6 1 0 6.644087 -1.962160 0.418032 7 6 0 2.310596 -0.151181 0.022767 8 6 0 1.392691 -1.146149 -0.241342 9 6 0 0.058801 -0.675264 -0.156299 10 16 0 -1.516513 -1.391790 -0.385410 11 6 0 -2.310657 0.151857 -0.020416 12 6 0 -1.392484 1.147025 0.242986 13 6 0 -3.754749 0.276199 -0.043622 14 6 0 -0.058678 0.675727 0.159044 15 1 0 1.680611 -2.154999 -0.512413 16 1 0 4.050032 -2.348311 0.599703 17 16 0 1.516281 1.392857 0.386534 18 6 0 -4.500913 1.408231 -0.296520 19 6 0 -5.905470 1.193014 -0.215995 20 6 0 -6.230306 -0.100651 0.088565 21 16 0 -4.814968 -1.081581 0.303060 22 1 0 -4.050140 2.358320 -0.561439 23 1 0 -6.643840 1.967808 -0.392144 24 1 0 -1.679666 2.156239 0.513393 25 1 0 7.211583 0.537774 -0.212079 26 1 0 -7.211778 -0.541797 0.197980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418790 0.1086003 0.1014014 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 1604.7922534551 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= 7.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000014 -0.000027 Ang= 0.00 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) = -2131.02956419 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.000455753 0.000461280 0.000164870 2 6 -0.000032830 0.000017143 -0.000082128 3 16 -0.000052692 -0.000616109 -0.000125962 4 6 -0.000281737 0.000436791 0.000199893 5 6 -0.000040768 -0.000190450 -0.000068911 6 1 0.000024279 -0.000012994 -0.000001191 7 6 0.000317316 0.000461353 -0.000050205 8 6 -0.000321407 -0.000151147 0.000050699 9 6 0.000911019 -0.000547993 -0.000001859 10 16 -0.000309893 0.000419376 0.000024152 11 6 -0.000484555 -0.000358648 0.000163385 12 6 0.000311978 0.000045835 -0.000195720 13 6 0.000439730 -0.000280505 -0.000231823 14 6 -0.000767969 0.000529179 0.000112275 15 1 0.000014705 0.000038373 0.000020421 16 1 0.000016343 -0.000015109 0.000040616 17 16 0.000162126 -0.000419648 -0.000120714 18 6 0.000108308 0.000000749 0.000197766 19 6 -0.000000179 0.000111937 -0.000039771 20 6 -0.000532332 -0.000489925 -0.000131326 21 16 0.000087116 0.000601255 0.000125123 22 1 -0.000022777 0.000002598 -0.000013640 23 1 -0.000020193 0.000015170 0.000001918 24 1 0.000013280 -0.000036027 -0.000046095 25 1 -0.000065822 -0.000129202 -0.000049647 26 1 0.000071200 0.000106718 0.000057874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911019 RMS 0.000278526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500995 RMS 0.000123994 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= -5.77D-05 DEPred=-4.79D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.4270D+00 1.7492D-01 Trust test= 1.20D+00 RLast= 5.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00467 0.01058 0.01568 0.01601 0.01679 Eigenvalues --- 0.01701 0.01810 0.01898 0.01919 0.01926 Eigenvalues --- 0.01941 0.01947 0.01975 0.01995 0.02002 Eigenvalues --- 0.02013 0.02095 0.02111 0.02122 0.02140 Eigenvalues --- 0.02164 0.02262 0.04677 0.14314 0.15897 Eigenvalues --- 0.15989 0.15989 0.15997 0.16000 0.16006 Eigenvalues --- 0.16087 0.20048 0.22133 0.22345 0.23675 Eigenvalues --- 0.23697 0.23815 0.24470 0.24957 0.24994 Eigenvalues --- 0.24998 0.25068 0.28278 0.31230 0.34708 Eigenvalues --- 0.35451 0.35645 0.35681 0.35698 0.35732 Eigenvalues --- 0.35757 0.35817 0.35939 0.36056 0.36114 Eigenvalues --- 0.37024 0.37784 0.38308 0.38789 0.38803 Eigenvalues --- 0.39135 0.41106 0.41632 0.42454 0.42834 Eigenvalues --- 0.43035 0.43301 0.43824 0.44328 0.45684 Eigenvalues --- 0.46140 0.50829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.17876564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39013 -0.31618 -0.07395 Iteration 1 RMS(Cart)= 0.01314862 RMS(Int)= 0.00007182 Iteration 2 RMS(Cart)= 0.00010368 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58547 0.00005 0.00000 0.00023 0.00024 2.58571 R2 3.27913 -0.00039 -0.00010 -0.00135 -0.00145 3.27767 R3 2.04399 0.00001 -0.00004 0.00008 0.00004 2.04403 R4 2.68958 -0.00009 -0.00003 0.00002 -0.00002 2.68956 R5 2.04975 -0.00001 -0.00003 -0.00003 -0.00006 2.04969 R6 3.32079 -0.00039 0.00030 -0.00122 -0.00091 3.31988 R7 2.60597 0.00009 -0.00011 0.00012 0.00001 2.60598 R8 2.73992 -0.00002 -0.00025 0.00022 -0.00003 2.73989 R9 2.04937 0.00000 -0.00003 0.00001 -0.00002 2.04934 R10 2.60636 -0.00002 0.00010 0.00004 0.00014 2.60650 R11 3.35250 -0.00033 0.00015 -0.00129 -0.00114 3.35136 R12 2.67797 0.00013 -0.00002 0.00047 0.00045 2.67842 R13 2.04768 -0.00004 -0.00007 -0.00011 -0.00018 2.04750 R14 3.29892 -0.00050 -0.00077 -0.00168 -0.00244 3.29648 R15 2.63101 0.00034 -0.00090 0.00060 -0.00031 2.63070 R16 3.35219 -0.00029 -0.00002 -0.00117 -0.00119 3.35100 R17 2.60671 -0.00010 -0.00031 0.00003 -0.00029 2.60643 R18 2.73939 0.00014 -0.00026 0.00070 0.00044 2.73982 R19 2.67795 0.00011 0.00021 0.00057 0.00078 2.67874 R20 2.04764 -0.00003 -0.00003 -0.00008 -0.00011 2.04753 R21 2.60633 0.00004 -0.00022 0.00006 -0.00016 2.60617 R22 3.32066 -0.00039 0.00012 -0.00124 -0.00112 3.31954 R23 3.29838 -0.00037 -0.00069 -0.00134 -0.00203 3.29636 R24 2.68951 -0.00014 0.00001 -0.00010 -0.00010 2.68942 R25 2.04933 0.00000 0.00001 0.00003 0.00004 2.04937 R26 2.58543 0.00006 -0.00004 0.00032 0.00028 2.58571 R27 2.04974 0.00000 -0.00002 -0.00002 -0.00003 2.04971 R28 3.27932 -0.00044 -0.00022 -0.00149 -0.00171 3.27761 R29 2.04394 0.00002 -0.00003 0.00008 0.00005 2.04399 A1 1.94828 0.00004 0.00002 -0.00013 -0.00012 1.94816 A2 2.24403 -0.00018 -0.00032 -0.00112 -0.00144 2.24259 A3 2.09087 0.00014 0.00030 0.00126 0.00156 2.09242 A4 1.97107 -0.00005 -0.00004 -0.00003 -0.00009 1.97098 A5 2.15315 0.00005 0.00068 0.00031 0.00099 2.15414 A6 2.15883 0.00000 -0.00063 -0.00024 -0.00087 2.15796 A7 1.60154 0.00006 0.00008 0.00044 0.00052 1.60206 A8 1.92207 0.00006 -0.00023 0.00006 -0.00017 1.92189 A9 2.13101 0.00008 0.00033 0.00062 0.00095 2.13196 A10 2.22990 -0.00014 -0.00008 -0.00076 -0.00085 2.22905 A11 1.98173 -0.00012 0.00023 -0.00036 -0.00014 1.98159 A12 2.16137 0.00007 -0.00058 0.00031 -0.00027 2.16109 A13 2.13963 0.00004 0.00033 -0.00001 0.00032 2.13996 A14 2.21973 -0.00023 -0.00020 -0.00104 -0.00124 2.21849 A15 2.11438 0.00005 0.00048 0.00056 0.00104 2.11542 A16 1.94888 0.00018 -0.00029 0.00046 0.00017 1.94905 A17 1.95545 -0.00008 -0.00031 -0.00021 -0.00051 1.95493 A18 2.14446 0.00004 0.00040 0.00012 0.00052 2.14498 A19 2.18277 0.00003 -0.00011 0.00006 -0.00005 2.18272 A20 2.35340 0.00008 -0.00044 0.00009 -0.00035 2.35305 A21 1.99923 -0.00024 0.00050 -0.00089 -0.00039 1.99884 A22 1.93036 0.00017 -0.00004 0.00081 0.00076 1.93112 A23 1.59061 -0.00001 0.00014 0.00000 0.00014 1.59074 A24 1.94884 0.00017 -0.00012 0.00043 0.00031 1.94915 A25 2.11451 0.00002 -0.00021 0.00017 -0.00004 2.11447 A26 2.21964 -0.00019 0.00031 -0.00056 -0.00025 2.21939 A27 1.95546 -0.00007 -0.00032 -0.00018 -0.00050 1.95496 A28 2.14502 0.00001 0.00024 -0.00003 0.00021 2.14522 A29 2.18217 0.00006 0.00009 0.00024 0.00033 2.18250 A30 2.22974 -0.00009 0.00040 -0.00031 0.00009 2.22983 A31 2.13130 0.00003 -0.00013 0.00013 0.00000 2.13130 A32 1.92193 0.00006 -0.00025 0.00014 -0.00012 1.92182 A33 1.99934 -0.00026 0.00034 -0.00102 -0.00068 1.99866 A34 1.93057 0.00015 -0.00011 0.00062 0.00052 1.93109 A35 2.35311 0.00012 -0.00023 0.00037 0.00013 2.35325 A36 1.59049 -0.00001 0.00021 -0.00001 0.00019 1.59069 A37 1.98168 -0.00009 0.00022 -0.00031 -0.00010 1.98158 A38 2.14005 0.00002 0.00026 0.00000 0.00026 2.14031 A39 2.16098 0.00007 -0.00050 0.00034 -0.00016 2.16082 A40 1.97131 -0.00008 0.00001 -0.00025 -0.00025 1.97106 A41 2.15867 0.00002 -0.00051 -0.00015 -0.00065 2.15802 A42 2.15310 0.00006 0.00053 0.00037 0.00090 2.15400 A43 1.94804 0.00007 -0.00007 0.00007 -0.00002 1.94802 A44 2.24416 -0.00018 -0.00005 -0.00107 -0.00112 2.24304 A45 2.09097 0.00011 0.00014 0.00101 0.00114 2.09212 A46 1.60173 0.00004 0.00021 0.00030 0.00049 1.60223 D1 -0.01350 0.00000 0.00245 -0.00065 0.00180 -0.01170 D2 -3.13803 -0.00003 0.00198 -0.00250 -0.00053 -3.13856 D3 3.12422 0.00003 -0.00019 0.00196 0.00177 3.12599 D4 -0.00031 0.00001 -0.00067 0.00011 -0.00056 -0.00087 D5 0.01115 0.00004 -0.00229 0.00343 0.00114 0.01229 D6 -3.12696 0.00001 0.00009 0.00108 0.00117 -3.12578 D7 0.00918 -0.00005 -0.00129 -0.00357 -0.00487 0.00432 D8 -3.10075 -0.00002 -0.00040 -0.00137 -0.00177 -3.10252 D9 3.13365 -0.00003 -0.00081 -0.00171 -0.00251 3.13114 D10 0.02372 0.00001 0.00008 0.00050 0.00058 0.02430 D11 -0.00589 -0.00007 0.00154 -0.00535 -0.00381 -0.00970 D12 -3.12714 -0.00003 0.00069 -0.00128 -0.00059 -3.12773 D13 -0.00059 0.00008 -0.00045 0.00600 0.00555 0.00495 D14 3.10979 0.00005 -0.00135 0.00383 0.00248 3.11227 D15 3.11921 0.00004 0.00047 0.00165 0.00212 3.12133 D16 -0.05360 0.00001 -0.00043 -0.00051 -0.00094 -0.05454 D17 2.65012 -0.00012 -0.00734 -0.01611 -0.02346 2.62666 D18 -0.51429 -0.00013 -0.00780 -0.01730 -0.02510 -0.53939 D19 -0.46732 -0.00007 -0.00836 -0.01128 -0.01964 -0.48696 D20 2.65146 -0.00008 -0.00881 -0.01248 -0.02129 2.63017 D21 3.12296 0.00001 0.00004 0.00028 0.00032 3.12329 D22 -0.05151 -0.00001 -0.00044 -0.00063 -0.00107 -0.05258 D23 0.00238 0.00002 0.00045 0.00138 0.00183 0.00421 D24 3.11109 0.00000 -0.00003 0.00046 0.00043 3.11152 D25 -3.13214 -0.00001 0.00014 -0.00059 -0.00045 -3.13259 D26 -0.01010 -0.00002 -0.00025 -0.00163 -0.00189 -0.01199 D27 3.12727 0.00001 0.00006 0.00038 0.00043 3.12770 D28 0.00955 -0.00001 -0.00048 -0.00029 -0.00076 0.00879 D29 0.01942 0.00002 0.00054 0.00131 0.00185 0.02126 D30 -3.09830 0.00001 0.00001 0.00065 0.00065 -3.09765 D31 -3.13463 0.00002 -0.00040 0.00118 0.00077 -3.13385 D32 -0.01624 0.00003 0.00012 0.00180 0.00192 -0.01431 D33 3.14069 0.00000 0.00033 0.00050 0.00083 3.14152 D34 -0.01704 -0.00001 0.00027 -0.00096 -0.00068 -0.01773 D35 0.01718 0.00000 -0.00006 0.00000 -0.00006 0.01712 D36 -3.14055 -0.00002 -0.00012 -0.00146 -0.00158 3.14106 D37 0.01196 -0.00005 -0.00015 -0.00326 -0.00341 0.00854 D38 3.13360 -0.00002 -0.00104 -0.00126 -0.00229 3.13131 D39 -0.00448 0.00005 0.00014 0.00382 0.00396 -0.00051 D40 -3.11254 0.00004 -0.00013 0.00303 0.00290 -3.10964 D41 -3.12464 0.00003 0.00110 0.00166 0.00275 -3.12189 D42 0.05048 0.00002 0.00083 0.00087 0.00169 0.05217 D43 -2.66741 0.00012 0.01004 0.01624 0.02628 -2.64114 D44 0.49829 0.00014 0.00919 0.01857 0.02776 0.52605 D45 0.45091 0.00015 0.00901 0.01859 0.02760 0.47850 D46 -2.66657 0.00017 0.00815 0.02093 0.02908 -2.63749 D47 -0.00826 -0.00003 -0.00005 -0.00251 -0.00256 -0.01082 D48 -3.12856 -0.00001 0.00002 -0.00058 -0.00056 -3.12912 D49 3.09895 -0.00002 0.00023 -0.00171 -0.00148 3.09747 D50 -0.02134 0.00000 0.00030 0.00022 0.00052 -0.02082 D51 -3.12121 0.00001 -0.00014 0.00146 0.00132 -3.11990 D52 0.05241 0.00000 0.00082 0.00042 0.00124 0.05365 D53 -0.00137 -0.00001 0.00063 -0.00065 -0.00002 -0.00139 D54 -3.11094 -0.00002 0.00159 -0.00168 -0.00009 -3.11103 D55 3.12824 0.00001 -0.00157 0.00044 -0.00113 3.12711 D56 0.00695 0.00003 -0.00230 0.00242 0.00012 0.00707 D57 0.01513 0.00002 -0.00001 0.00145 0.00143 0.01656 D58 3.13603 -0.00001 -0.00008 -0.00044 -0.00052 3.13550 D59 -0.00707 -0.00003 0.00201 -0.00213 -0.00012 -0.00719 D60 -3.13315 0.00000 0.00077 -0.00041 0.00036 -3.13279 D61 3.10205 -0.00001 0.00106 -0.00109 -0.00004 3.10202 D62 -0.02403 0.00001 -0.00019 0.00063 0.00044 -0.02358 D63 0.01226 0.00005 -0.00374 0.00394 0.00021 0.01247 D64 -3.12581 0.00001 -0.00043 0.00099 0.00055 -3.12526 D65 3.13840 0.00002 -0.00251 0.00222 -0.00029 3.13811 D66 0.00032 -0.00001 0.00080 -0.00074 0.00006 0.00038 D67 -0.01104 -0.00004 0.00347 -0.00366 -0.00019 -0.01123 D68 3.12738 -0.00001 0.00050 -0.00099 -0.00050 3.12688 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.069255 0.001800 NO RMS Displacement 0.013146 0.001200 NO Predicted change in Energy=-1.720282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.250234 -0.300163 0.504242 2 6 0 -5.908678 -1.435673 -0.178541 3 16 0 -4.851934 0.630388 0.936928 4 6 0 -3.776566 -0.523382 0.163137 5 6 0 -4.504938 -1.562864 -0.375990 6 1 0 -6.634338 -2.154778 -0.542914 7 6 0 -2.336525 -0.354726 0.161142 8 6 0 -1.382127 -1.349884 0.125696 9 6 0 -0.066201 -0.823548 0.111281 10 16 0 1.534794 -1.515801 0.086751 11 6 0 2.271037 0.097358 0.099328 12 6 0 1.316770 1.092677 0.132100 13 6 0 3.711225 0.264484 0.099776 14 6 0 0.000590 0.566513 0.146431 15 1 0 -1.630548 -2.404380 0.142264 16 1 0 -4.043883 -2.376487 -0.925091 17 16 0 -1.600374 1.258710 0.170087 18 6 0 4.440172 1.307796 0.630930 19 6 0 5.843944 1.177250 0.436455 20 6 0 6.185409 0.033745 -0.232906 21 16 0 4.786697 -0.899891 -0.657410 22 1 0 3.979483 2.127909 1.170630 23 1 0 6.569928 1.899330 0.794273 24 1 0 1.565156 2.147194 0.115388 25 1 0 -7.236444 0.050056 0.777588 26 1 0 7.171475 -0.320983 -0.500805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368297 0.000000 3 S 1.734470 2.574799 0.000000 4 C 2.507033 2.344124 1.756803 0.000000 5 C 2.327076 1.423254 2.579635 1.379023 0.000000 6 H 2.164178 1.084648 3.622712 3.365533 2.216432 7 C 3.929099 3.747547 2.810619 1.449886 2.539709 8 C 4.994365 4.537574 4.076658 2.533347 3.170015 9 C 6.218571 5.881601 5.069405 3.722849 4.526191 10 S 7.890421 7.448630 6.791114 5.403821 6.057616 11 C 8.540144 8.326773 7.191830 6.079712 6.992575 12 C 7.703120 7.661342 6.238138 5.343659 6.418904 13 C 9.985645 9.772949 8.611760 7.529394 8.430355 14 C 6.320756 6.247704 4.916905 3.931293 5.010684 15 H 5.089230 4.398148 4.496515 2.853767 3.039548 16 H 3.349940 2.218091 3.627859 2.165570 1.084466 17 S 4.915582 5.093401 3.399335 2.812777 4.086070 18 C 10.811400 10.736879 9.321789 8.431301 9.448257 19 C 12.184272 12.055277 10.721536 9.773488 10.736277 20 C 12.461946 12.183148 11.115190 9.985399 10.809863 21 S 11.114088 10.719488 9.888725 8.610722 9.319506 22 H 10.535024 10.596938 8.960531 8.258371 9.380790 23 H 13.010705 12.953155 11.493019 10.645084 11.662287 24 H 8.198847 8.293463 6.644898 5.972291 7.131060 25 H 1.081656 2.210099 2.459281 3.560496 3.375408 26 H 13.459303 13.131519 12.146380 10.970023 11.742932 6 7 8 9 10 6 H 0.000000 7 C 4.712439 0.000000 8 C 5.355428 1.379301 0.000000 9 C 6.733540 2.318761 1.417357 0.000000 10 S 8.218241 4.042369 2.921896 1.744420 0.000000 11 C 9.208165 4.630100 3.929481 2.512149 1.773272 12 C 8.615203 3.929680 3.640082 2.363252 2.617967 13 C 10.644085 6.079677 5.343136 3.931017 2.811839 14 C 7.204366 2.512171 2.363243 1.392109 2.587157 15 H 5.056648 2.167913 1.083489 2.224224 3.288168 16 H 2.627864 2.860506 3.040231 4.394046 5.734653 17 S 6.123811 1.773464 2.618085 2.587073 4.187378 18 C 11.662422 6.993447 6.420101 5.011992 4.087793 19 C 12.952570 8.327233 7.661533 6.248099 5.093485 20 C 13.008906 8.539879 7.701340 6.319497 4.912381 21 S 11.490338 7.190794 6.234592 4.913993 3.392343 22 H 11.572848 6.861085 6.475631 5.118679 4.519725 23 H 13.877193 9.209045 8.616239 7.205466 6.125053 24 H 9.282888 4.635171 4.573417 3.389196 3.663233 25 H 2.639612 4.955104 6.054570 7.253932 8.936654 26 H 13.927133 9.531074 8.638012 7.280877 5.791803 11 12 13 14 15 11 C 0.000000 12 C 1.379261 0.000000 13 C 1.449853 2.533844 0.000000 14 C 2.318891 1.417527 3.723200 0.000000 15 H 4.634965 4.573423 5.971531 3.389224 0.000000 16 H 6.859122 6.472198 8.256318 5.115385 2.638979 17 S 4.042471 2.922112 5.404305 1.744357 3.663321 18 C 2.540257 3.170292 1.379126 4.527044 7.132509 19 C 3.747730 4.538181 2.344138 5.882338 8.293531 20 C 3.928961 4.995820 2.507090 6.219303 8.195998 21 S 2.809929 4.078486 1.756627 5.069844 6.639578 22 H 2.861749 3.039784 2.165881 4.395285 7.285027 23 H 4.712803 5.355822 3.365594 6.734412 9.284117 24 H 2.168030 1.083504 2.854900 2.224271 5.561481 25 H 9.531761 8.640670 10.970728 7.282839 6.152558 26 H 4.954741 6.056119 3.560449 7.254527 9.068059 16 17 18 19 20 16 H 0.000000 17 S 4.514954 0.000000 18 C 9.379463 6.058299 0.000000 19 C 10.594903 7.449527 1.423179 0.000000 20 C 10.532177 7.891854 2.327074 1.368301 0.000000 21 S 8.957183 6.792568 2.579493 2.574651 1.734438 22 H 9.436950 5.735102 1.084479 2.217877 3.349857 23 H 11.571162 8.219114 2.216405 1.084659 2.164107 24 H 7.280632 3.288309 3.039094 4.399080 5.092614 25 H 4.356567 5.796135 11.745075 13.133297 13.459848 26 H 11.410055 8.938168 3.375464 2.210316 1.081632 21 22 23 24 25 21 S 0.000000 22 H 3.627795 0.000000 23 H 3.622559 2.627603 0.000000 24 H 4.501141 2.634935 5.056685 0.000000 25 H 12.145679 11.413543 13.929680 9.072191 0.000000 26 H 2.459030 4.356555 2.639862 6.156493 14.469281 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 6.229510 0.097569 -0.100078 2 6 0 5.904324 -1.187553 0.238966 3 16 0 4.815274 1.073187 -0.337763 4 6 0 3.754443 -0.272925 0.048211 5 6 0 4.499653 -1.399336 0.326715 6 1 0 6.641637 -1.958730 0.434196 7 6 0 2.310104 -0.148448 0.024597 8 6 0 1.393655 -1.141390 -0.252279 9 6 0 0.059117 -0.672446 -0.162848 10 16 0 -1.514039 -1.387500 -0.401346 11 6 0 -2.310101 0.150682 -0.020850 12 6 0 -1.393896 1.143061 0.258638 13 6 0 -3.754430 0.274332 -0.047230 14 6 0 -0.059114 0.674267 0.169345 15 1 0 1.682530 -2.146310 -0.536246 16 1 0 4.048256 -2.341779 0.616726 17 16 0 1.513977 1.389032 0.408669 18 6 0 -4.500681 1.402289 -0.317068 19 6 0 -5.905135 1.188067 -0.233075 20 6 0 -6.229387 -0.101169 0.090927 21 16 0 -4.814294 -1.077562 0.319933 22 1 0 -4.050273 2.348463 -0.596321 23 1 0 -6.643149 1.960351 -0.421218 24 1 0 -1.682743 2.147963 0.542750 25 1 0 7.211840 0.533611 -0.222046 26 1 0 -7.211184 -0.540095 0.206459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416292 0.1085747 0.1014751 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 1604.8682965745 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= 7.87D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000018 -0.000040 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) = -2131.02958439 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000196362 0.000117855 -0.000045225 2 6 0.000082015 -0.000187360 0.000223194 3 16 0.000100134 -0.000072073 -0.000152754 4 6 -0.000410608 0.000038382 0.000324673 5 6 -0.000107259 0.000049406 -0.000388656 6 1 -0.000064848 0.000030568 0.000031604 7 6 0.000472317 0.000015782 -0.000085768 8 6 -0.000265122 0.000134226 0.000088001 9 6 0.000342321 -0.000615002 -0.000096188 10 16 0.000129568 0.000015729 0.000178880 11 6 -0.000366078 -0.000069342 -0.000103384 12 6 0.000161120 -0.000083008 0.000081634 13 6 0.000395821 -0.000076252 -0.000160864 14 6 -0.000213852 0.000621831 -0.000058254 15 1 -0.000065097 -0.000000423 0.000031875 16 1 0.000078662 0.000045303 -0.000011345 17 16 -0.000257249 -0.000073845 0.000063569 18 6 0.000013884 0.000089592 0.000160614 19 6 -0.000003333 0.000086771 -0.000046975 20 6 -0.000226922 -0.000132539 0.000042907 21 16 -0.000041517 0.000119981 -0.000052289 22 1 -0.000094374 -0.000042753 -0.000021278 23 1 0.000050336 -0.000026347 -0.000030414 24 1 0.000069628 -0.000008270 0.000013862 25 1 -0.000007448 -0.000017222 -0.000014309 26 1 0.000031539 0.000039011 0.000026891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621831 RMS 0.000181588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526524 RMS 0.000095421 Search for a local minimum. Step number 7 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 7 DE= -2.02D-05 DEPred=-1.72D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 1.4270D+00 2.1875D-01 Trust test= 1.17D+00 RLast= 7.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.01055 0.01568 0.01604 0.01693 Eigenvalues --- 0.01708 0.01810 0.01897 0.01925 0.01940 Eigenvalues --- 0.01941 0.01947 0.01976 0.01995 0.02010 Eigenvalues --- 0.02017 0.02103 0.02121 0.02125 0.02142 Eigenvalues --- 0.02244 0.02690 0.04485 0.13830 0.15935 Eigenvalues --- 0.15988 0.15989 0.15997 0.16001 0.16008 Eigenvalues --- 0.16596 0.19699 0.22133 0.22352 0.23697 Eigenvalues --- 0.23787 0.23943 0.24520 0.24992 0.24994 Eigenvalues --- 0.25018 0.25494 0.27995 0.31168 0.34773 Eigenvalues --- 0.35452 0.35647 0.35688 0.35708 0.35734 Eigenvalues --- 0.35817 0.35935 0.36020 0.36083 0.36371 Eigenvalues --- 0.37203 0.37776 0.38773 0.38795 0.38893 Eigenvalues --- 0.39653 0.41267 0.41630 0.42548 0.42702 Eigenvalues --- 0.43146 0.43677 0.43824 0.44344 0.45673 Eigenvalues --- 0.46395 0.53265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.89180180D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08904 0.11274 -0.12673 -0.07505 Iteration 1 RMS(Cart)= 0.00873269 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00004622 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58571 0.00002 -0.00002 0.00011 0.00008 2.58579 R2 3.27767 -0.00012 0.00001 -0.00069 -0.00068 3.27700 R3 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R4 2.68956 -0.00005 0.00009 0.00003 0.00012 2.68968 R5 2.04969 0.00001 -0.00002 0.00002 0.00000 2.04969 R6 3.31988 -0.00024 0.00043 -0.00095 -0.00051 3.31936 R7 2.60598 0.00004 -0.00020 0.00008 -0.00012 2.60585 R8 2.73989 0.00013 -0.00012 0.00053 0.00040 2.74029 R9 2.04934 0.00000 -0.00001 0.00001 0.00001 2.04935 R10 2.60650 -0.00014 0.00004 -0.00035 -0.00030 2.60620 R11 3.35136 -0.00016 0.00025 -0.00091 -0.00066 3.35070 R12 2.67842 0.00015 0.00003 0.00054 0.00057 2.67898 R13 2.04750 0.00002 -0.00003 0.00002 -0.00002 2.04748 R14 3.29648 0.00004 -0.00048 -0.00036 -0.00084 3.29564 R15 2.63070 0.00053 -0.00081 0.00127 0.00046 2.63116 R16 3.35100 -0.00005 0.00013 -0.00058 -0.00044 3.35055 R17 2.60643 -0.00010 -0.00019 -0.00018 -0.00037 2.60606 R18 2.73982 0.00013 -0.00014 0.00065 0.00051 2.74034 R19 2.67874 0.00004 0.00024 0.00032 0.00056 2.67930 R20 2.04753 0.00001 0.00000 0.00000 -0.00001 2.04752 R21 2.60617 0.00000 -0.00025 0.00001 -0.00024 2.60593 R22 3.31954 -0.00015 0.00029 -0.00073 -0.00044 3.31910 R23 3.29636 0.00005 -0.00045 -0.00021 -0.00066 3.29570 R24 2.68942 -0.00003 0.00012 0.00005 0.00016 2.68958 R25 2.04937 0.00000 0.00002 0.00000 0.00002 2.04939 R26 2.58571 0.00002 -0.00004 0.00015 0.00010 2.58582 R27 2.04971 0.00001 -0.00001 0.00001 -0.00001 2.04970 R28 3.27761 -0.00009 -0.00008 -0.00066 -0.00073 3.27688 R29 2.04399 0.00001 -0.00001 0.00006 0.00006 2.04404 A1 1.94816 0.00010 -0.00003 0.00022 0.00019 1.94835 A2 2.24259 -0.00007 -0.00013 -0.00056 -0.00069 2.24190 A3 2.09242 -0.00003 0.00016 0.00035 0.00050 2.09293 A4 1.97098 -0.00006 -0.00002 -0.00014 -0.00016 1.97082 A5 2.15414 -0.00005 0.00053 -0.00040 0.00013 2.15428 A6 2.15796 0.00011 -0.00051 0.00052 0.00000 2.15796 A7 1.60206 -0.00008 0.00006 -0.00008 -0.00002 1.60204 A8 1.92189 0.00016 -0.00022 0.00050 0.00028 1.92218 A9 2.13196 -0.00016 0.00021 -0.00034 -0.00013 2.13183 A10 2.22905 0.00000 0.00001 -0.00011 -0.00010 2.22895 A11 1.98159 -0.00012 0.00022 -0.00048 -0.00027 1.98132 A12 2.16109 0.00015 -0.00042 0.00093 0.00051 2.16161 A13 2.13996 -0.00003 0.00019 -0.00036 -0.00016 2.13979 A14 2.21849 -0.00002 -0.00006 -0.00014 -0.00020 2.21830 A15 2.11542 -0.00021 0.00032 -0.00050 -0.00018 2.11524 A16 1.94905 0.00023 -0.00027 0.00066 0.00039 1.94944 A17 1.95493 0.00002 -0.00019 0.00011 -0.00009 1.95485 A18 2.14498 -0.00008 0.00025 -0.00046 -0.00022 2.14476 A19 2.18272 0.00006 -0.00006 0.00037 0.00031 2.18302 A20 2.35305 0.00019 -0.00038 0.00054 0.00016 2.35321 A21 1.99884 -0.00024 0.00039 -0.00101 -0.00063 1.99821 A22 1.93112 0.00006 0.00000 0.00047 0.00046 1.93158 A23 1.59074 -0.00008 0.00009 -0.00020 -0.00011 1.59063 A24 1.94915 0.00019 -0.00014 0.00051 0.00037 1.94951 A25 2.11447 0.00002 -0.00022 0.00021 -0.00001 2.11446 A26 2.21939 -0.00022 0.00035 -0.00075 -0.00040 2.21899 A27 1.95496 0.00003 -0.00022 0.00013 -0.00009 1.95487 A28 2.14522 -0.00009 0.00016 -0.00055 -0.00039 2.14483 A29 2.18250 0.00005 0.00006 0.00037 0.00043 2.18293 A30 2.22983 -0.00018 0.00036 -0.00065 -0.00029 2.22955 A31 2.13130 0.00002 -0.00015 0.00013 -0.00002 2.13128 A32 1.92182 0.00015 -0.00021 0.00052 0.00031 1.92212 A33 1.99866 -0.00020 0.00027 -0.00092 -0.00064 1.99802 A34 1.93109 0.00006 -0.00006 0.00045 0.00039 1.93148 A35 2.35325 0.00015 -0.00022 0.00047 0.00025 2.35350 A36 1.59069 -0.00006 0.00014 -0.00019 -0.00005 1.59063 A37 1.98158 -0.00010 0.00018 -0.00044 -0.00025 1.98133 A38 2.14031 -0.00006 0.00016 -0.00051 -0.00035 2.13996 A39 2.16082 0.00016 -0.00035 0.00095 0.00059 2.16141 A40 1.97106 -0.00006 0.00001 -0.00022 -0.00021 1.97084 A41 2.15802 0.00010 -0.00043 0.00048 0.00005 2.15806 A42 2.15400 -0.00003 0.00042 -0.00026 0.00016 2.15416 A43 1.94802 0.00011 -0.00008 0.00033 0.00024 1.94826 A44 2.24304 -0.00011 0.00007 -0.00078 -0.00072 2.24233 A45 2.09212 0.00000 0.00002 0.00045 0.00047 2.09259 A46 1.60223 -0.00010 0.00013 -0.00020 -0.00007 1.60215 D1 -0.01170 -0.00007 0.00051 -0.00123 -0.00072 -0.01241 D2 -3.13856 0.00000 0.00066 0.00048 0.00114 -3.13742 D3 3.12599 -0.00005 -0.00054 -0.00095 -0.00149 3.12450 D4 -0.00087 0.00002 -0.00039 0.00076 0.00037 -0.00050 D5 0.01229 -0.00001 -0.00049 -0.00117 -0.00166 0.01062 D6 -3.12578 -0.00002 0.00046 -0.00142 -0.00096 -3.12675 D7 0.00432 0.00014 -0.00026 0.00388 0.00362 0.00794 D8 -3.10252 0.00005 0.00011 0.00087 0.00099 -3.10154 D9 3.13114 0.00006 -0.00040 0.00216 0.00176 3.13290 D10 0.02430 -0.00003 -0.00003 -0.00085 -0.00087 0.02343 D11 -0.00970 0.00008 0.00034 0.00330 0.00364 -0.00606 D12 -3.12773 0.00003 0.00031 0.00126 0.00157 -3.12616 D13 0.00495 -0.00014 -0.00012 -0.00462 -0.00474 0.00022 D14 3.11227 -0.00004 -0.00050 -0.00163 -0.00213 3.11015 D15 3.12133 -0.00009 -0.00008 -0.00243 -0.00251 3.11881 D16 -0.05454 0.00001 -0.00046 0.00056 0.00010 -0.05444 D17 2.62666 -0.00002 -0.00714 -0.00569 -0.01283 2.61383 D18 -0.53939 0.00002 -0.00745 -0.00448 -0.01193 -0.55132 D19 -0.48696 -0.00008 -0.00717 -0.00813 -0.01530 -0.50226 D20 2.63017 -0.00004 -0.00749 -0.00691 -0.01440 2.61577 D21 3.12329 -0.00002 -0.00013 -0.00074 -0.00087 3.12242 D22 -0.05258 -0.00001 -0.00040 -0.00030 -0.00069 -0.05327 D23 0.00421 -0.00005 0.00015 -0.00185 -0.00169 0.00251 D24 3.11152 -0.00004 -0.00011 -0.00140 -0.00152 3.11001 D25 -3.13259 0.00002 0.00021 0.00055 0.00076 -3.13183 D26 -0.01199 0.00005 -0.00006 0.00158 0.00153 -0.01046 D27 3.12770 0.00000 0.00017 0.00045 0.00062 3.12832 D28 0.00879 0.00003 -0.00020 0.00120 0.00100 0.00979 D29 0.02126 -0.00001 0.00043 0.00002 0.00045 0.02172 D30 -3.09765 0.00001 0.00007 0.00077 0.00083 -3.09681 D31 -3.13385 -0.00003 -0.00037 -0.00090 -0.00127 -3.13512 D32 -0.01431 -0.00005 -0.00001 -0.00164 -0.00165 -0.01596 D33 3.14152 0.00000 0.00028 -0.00013 0.00015 -3.14152 D34 -0.01773 0.00001 0.00015 0.00002 0.00017 -0.01756 D35 0.01712 0.00001 0.00001 0.00043 0.00044 0.01756 D36 3.14106 0.00003 -0.00012 0.00058 0.00046 3.14152 D37 0.00854 0.00008 0.00001 0.00252 0.00253 0.01107 D38 3.13131 0.00004 -0.00074 0.00120 0.00046 3.13177 D39 -0.00051 -0.00009 -0.00001 -0.00270 -0.00271 -0.00322 D40 -3.10964 -0.00004 -0.00012 -0.00092 -0.00104 -3.11068 D41 -3.12189 -0.00005 0.00080 -0.00130 -0.00050 -3.12239 D42 0.05217 0.00000 0.00069 0.00048 0.00117 0.05335 D43 -2.64114 0.00008 0.00871 0.01129 0.02000 -2.62113 D44 0.52605 0.00009 0.00900 0.01120 0.02020 0.54625 D45 0.47850 0.00004 0.00784 0.00977 0.01760 0.49611 D46 -2.63749 0.00005 0.00812 0.00968 0.01780 -2.61970 D47 -0.01082 0.00005 0.00000 0.00151 0.00150 -0.00932 D48 -3.12912 0.00004 0.00017 0.00131 0.00148 -3.12764 D49 3.09747 0.00000 0.00011 -0.00034 -0.00023 3.09724 D50 -0.02082 -0.00001 0.00028 -0.00053 -0.00025 -0.02107 D51 -3.11990 0.00000 0.00033 0.00020 0.00053 -3.11936 D52 0.05365 -0.00001 0.00071 0.00002 0.00074 0.05439 D53 -0.00139 0.00000 0.00007 0.00028 0.00036 -0.00104 D54 -3.11103 -0.00001 0.00046 0.00010 0.00056 -3.11047 D55 3.12711 0.00002 -0.00066 -0.00006 -0.00072 3.12640 D56 0.00707 0.00003 -0.00043 -0.00012 -0.00054 0.00652 D57 0.01656 -0.00003 -0.00005 -0.00089 -0.00094 0.01562 D58 3.13550 -0.00002 -0.00021 -0.00071 -0.00092 3.13458 D59 -0.00719 -0.00003 0.00045 -0.00035 0.00010 -0.00709 D60 -3.13279 0.00000 0.00036 -0.00007 0.00028 -3.13251 D61 3.10202 -0.00002 0.00008 -0.00020 -0.00012 3.10190 D62 -0.02358 0.00000 -0.00002 0.00008 0.00006 -0.02353 D63 0.01247 0.00005 -0.00077 0.00025 -0.00052 0.01195 D64 -3.12526 0.00001 0.00029 -0.00005 0.00024 -3.12502 D65 3.13811 0.00002 -0.00068 -0.00002 -0.00070 3.13741 D66 0.00038 -0.00001 0.00038 -0.00032 0.00006 0.00044 D67 -0.01123 -0.00004 0.00069 -0.00008 0.00061 -0.01062 D68 3.12688 -0.00001 -0.00026 0.00019 -0.00008 3.12680 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.044098 0.001800 NO RMS Displacement 0.008733 0.001200 NO Predicted change in Energy=-6.891394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.249687 -0.302011 0.505017 2 6 0 -5.908126 -1.435111 -0.181845 3 16 0 -4.852042 0.628384 0.938719 4 6 0 -3.776515 -0.523179 0.162481 5 6 0 -4.504537 -1.559828 -0.382379 6 1 0 -6.633652 -2.153239 -0.548407 7 6 0 -2.336259 -0.354502 0.161909 8 6 0 -1.382100 -1.350023 0.138428 9 6 0 -0.065824 -0.823862 0.120456 10 16 0 1.534834 -1.516036 0.104908 11 6 0 2.270664 0.097094 0.100086 12 6 0 1.316741 1.092718 0.124243 13 6 0 3.711090 0.264515 0.099236 14 6 0 0.000211 0.566749 0.142321 15 1 0 -1.630970 -2.404184 0.165600 16 1 0 -4.043012 -2.370496 -0.935447 17 16 0 -1.600548 1.258770 0.157742 18 6 0 4.440480 1.303265 0.638328 19 6 0 5.843935 1.175110 0.439386 20 6 0 6.184029 0.037900 -0.241414 21 16 0 4.785103 -0.892576 -0.670540 22 1 0 3.980142 2.117827 1.186682 23 1 0 6.570510 1.894022 0.802337 24 1 0 1.565722 2.146883 0.097433 25 1 0 -7.236168 0.046247 0.779966 26 1 0 7.169871 -0.313586 -0.514477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368341 0.000000 3 S 1.734112 2.574682 0.000000 4 C 2.506557 2.343917 1.756531 0.000000 5 C 2.327042 1.423317 2.579598 1.378959 0.000000 6 H 2.164296 1.084649 3.622582 3.365366 2.216491 7 C 3.928791 3.747548 2.810456 1.450100 2.539781 8 C 4.992607 4.538141 4.073703 2.533273 3.172518 9 C 6.217747 5.881964 5.068180 3.723091 4.527324 10 S 7.888771 7.448921 6.788664 5.403657 6.059156 11 C 8.539300 8.325848 7.191559 6.079228 6.991532 12 C 7.703317 7.660438 6.239620 5.343580 6.417160 13 C 9.985124 9.772260 8.611873 7.529189 8.429514 14 C 6.320406 6.246678 4.917561 3.930905 5.009032 15 H 5.085950 4.399306 4.491045 2.853341 3.044767 16 H 3.350073 2.218449 3.627714 2.165421 1.084470 17 S 4.916415 5.091909 3.402870 2.812507 4.082815 18 C 10.810845 10.736156 9.321838 8.430975 9.447353 19 C 12.183673 12.054465 10.721575 9.773122 10.735271 20 C 12.460738 12.181688 11.114686 9.984507 10.808240 21 S 11.112934 10.718131 9.888256 8.609976 9.318030 22 H 10.534216 10.595947 8.960324 8.257701 9.379599 23 H 13.010320 12.952532 11.493265 10.644867 11.661445 24 H 8.200234 8.292592 6.648406 5.972684 7.128672 25 H 1.081677 2.209795 2.459297 3.560159 3.375252 26 H 13.458234 13.130212 12.146007 10.969301 11.741481 6 7 8 9 10 6 H 0.000000 7 C 4.712493 0.000000 8 C 5.356836 1.379142 0.000000 9 C 6.734314 2.318813 1.417657 0.000000 10 S 8.219307 4.042001 2.921847 1.743976 0.000000 11 C 9.207138 4.629417 3.929161 2.511524 1.773037 12 C 8.613794 3.929411 3.640183 2.363214 2.617926 13 C 10.643245 6.079271 5.343113 3.930661 2.811848 14 C 7.203026 2.511609 2.363222 1.392351 2.587366 15 H 5.059606 2.167635 1.083480 2.224665 3.288586 16 H 2.628387 2.860319 3.045492 4.396024 5.738013 17 S 6.121486 1.773114 2.617995 2.587301 4.187238 18 C 11.661568 6.992808 6.418122 5.009954 4.083599 19 C 12.951595 8.326600 7.660447 6.246828 5.091414 20 C 13.007239 8.538850 7.701748 6.319355 4.914232 21 S 11.488784 7.190013 6.236833 4.915475 3.399158 22 H 11.571740 6.859992 6.471357 5.114706 4.511622 23 H 13.876409 9.208504 8.614442 7.203665 6.121514 24 H 9.281050 4.635358 4.573805 3.389366 3.663057 25 H 2.639193 4.954967 6.052375 7.252990 8.934590 26 H 13.925614 9.530251 8.639253 7.281401 5.795099 11 12 13 14 15 11 C 0.000000 12 C 1.379065 0.000000 13 C 1.450123 2.533664 0.000000 14 C 2.318904 1.417822 3.723415 0.000000 15 H 4.635022 4.573733 5.971931 3.389357 0.000000 16 H 6.857393 6.468674 8.254692 5.112401 2.651676 17 S 4.042166 2.922203 5.404208 1.744007 3.663089 18 C 2.540208 3.172753 1.378996 4.528186 7.129597 19 C 3.747733 4.538897 2.343909 5.882810 8.292195 20 C 3.928683 4.993680 2.506556 6.218242 8.197782 21 S 2.809931 4.074630 1.756394 5.068093 6.644553 22 H 2.861183 3.045214 2.165570 4.397315 7.278446 23 H 4.712831 5.357610 3.365401 6.735436 9.281394 24 H 2.167622 1.083501 2.854105 2.224783 5.561986 25 H 9.531247 8.641604 10.970574 7.283042 6.148195 26 H 4.954652 6.053494 3.560058 7.253302 9.071268 16 17 18 19 20 16 H 0.000000 17 S 4.509131 0.000000 18 C 9.377789 6.060278 0.000000 19 C 10.593073 7.450279 1.423266 0.000000 20 C 10.529692 7.889835 2.327027 1.368356 0.000000 21 S 8.954889 6.789027 2.579461 2.574565 1.734050 22 H 9.435013 5.739408 1.084488 2.218308 3.350026 23 H 11.569479 8.221024 2.216510 1.084656 2.164248 24 H 7.275400 3.289020 3.044420 4.400498 5.088358 25 H 4.356551 5.798067 11.744968 13.133142 13.459010 26 H 11.407753 8.935572 3.375314 2.210017 1.081661 21 22 23 24 25 21 S 0.000000 22 H 3.627639 0.000000 23 H 3.622453 2.628272 0.000000 24 H 4.493607 2.648912 5.060507 0.000000 25 H 12.144806 11.413258 13.929792 9.074788 0.000000 26 H 2.459004 4.356614 2.639463 6.151002 14.468553 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 6.228930 0.096885 -0.100790 2 6 0 5.903708 -1.186449 0.245101 3 16 0 4.815220 1.071878 -0.341533 4 6 0 3.754276 -0.272296 0.049614 5 6 0 4.499000 -1.396825 0.336581 6 1 0 6.640899 -1.956743 0.444250 7 6 0 2.309756 -0.147803 0.024101 8 6 0 1.394326 -1.138628 -0.262758 9 6 0 0.059176 -0.670950 -0.171093 10 16 0 -1.513071 -1.384332 -0.417220 11 6 0 -2.309851 0.149726 -0.022925 12 6 0 -1.394634 1.140823 0.263298 13 6 0 -3.754505 0.272930 -0.048510 14 6 0 -0.059234 0.673365 0.171594 15 1 0 1.684353 -2.140849 -0.554932 16 1 0 4.047016 -2.337058 0.632800 17 16 0 1.513116 1.386568 0.417809 18 6 0 -4.500907 1.397917 -0.329434 19 6 0 -5.905284 1.184654 -0.240387 20 6 0 -6.228640 -0.100995 0.098651 21 16 0 -4.813464 -1.074817 0.335028 22 1 0 -4.050448 2.340621 -0.620142 23 1 0 -6.643699 1.954717 -0.435902 24 1 0 -1.684757 2.143141 0.555120 25 1 0 7.211595 0.531471 -0.225402 26 1 0 -7.210469 -0.538175 0.220625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3412465 0.1085559 0.1015207 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 1604.8618468123 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= 7.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000005 -0.000025 Ang= 0.00 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) = -2131.02959010 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000025967 0.000000211 -0.000148633 2 6 0.000088815 -0.000071298 0.000012876 3 16 0.000142250 -0.000043757 0.000104371 4 6 -0.000307094 0.000139662 -0.000026956 5 6 -0.000071026 -0.000113555 -0.000011043 6 1 -0.000073715 0.000034694 0.000048378 7 6 0.000316669 -0.000064637 0.000018392 8 6 -0.000140131 0.000150422 -0.000009324 9 6 -0.000018959 -0.000420464 -0.000014169 10 16 0.000241223 -0.000068661 -0.000011314 11 6 -0.000213389 -0.000001626 0.000085744 12 6 0.000018046 -0.000085942 -0.000032371 13 6 0.000254266 -0.000064949 -0.000044650 14 6 0.000109540 0.000420950 0.000018312 15 1 -0.000066914 -0.000009485 -0.000004440 16 1 0.000078850 0.000027974 0.000026343 17 16 -0.000282305 0.000051841 -0.000002983 18 6 0.000036886 0.000095564 0.000106762 19 6 -0.000043158 0.000091065 -0.000070969 20 6 -0.000041218 -0.000022550 0.000153590 21 16 -0.000113652 -0.000000481 -0.000135321 22 1 -0.000080199 -0.000040529 -0.000030343 23 1 0.000059058 -0.000027745 -0.000048046 24 1 0.000056968 -0.000000627 -0.000005533 25 1 0.000015274 0.000014803 0.000003591 26 1 0.000007948 0.000009118 0.000017734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420950 RMS 0.000120290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390109 RMS 0.000069386 Search for a local minimum. Step number 8 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 7 8 DE= -5.70D-06 DEPred=-6.89D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.4270D+00 1.4422D-01 Trust test= 8.28D-01 RLast= 4.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.01051 0.01568 0.01604 0.01695 Eigenvalues --- 0.01715 0.01810 0.01898 0.01925 0.01941 Eigenvalues --- 0.01942 0.01951 0.01976 0.01996 0.02015 Eigenvalues --- 0.02018 0.02103 0.02119 0.02126 0.02141 Eigenvalues --- 0.02246 0.03356 0.04452 0.13753 0.15929 Eigenvalues --- 0.15988 0.15989 0.15996 0.16000 0.16006 Eigenvalues --- 0.16574 0.19724 0.22133 0.22364 0.23697 Eigenvalues --- 0.23778 0.23974 0.24582 0.24993 0.24999 Eigenvalues --- 0.25024 0.25138 0.27550 0.30697 0.34800 Eigenvalues --- 0.35453 0.35647 0.35689 0.35708 0.35732 Eigenvalues --- 0.35819 0.35934 0.36018 0.36088 0.36232 Eigenvalues --- 0.37092 0.37773 0.38700 0.38792 0.38941 Eigenvalues --- 0.39466 0.40792 0.41633 0.42280 0.42653 Eigenvalues --- 0.43013 0.43556 0.43823 0.44723 0.45646 Eigenvalues --- 0.46434 0.50771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.29016115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13784 -0.02034 -0.40197 0.20552 0.07895 Iteration 1 RMS(Cart)= 0.00152011 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58579 0.00000 0.00007 -0.00007 0.00000 2.58579 R2 3.27700 0.00002 -0.00032 0.00028 -0.00004 3.27695 R3 2.04407 -0.00001 0.00003 -0.00005 -0.00002 2.04405 R4 2.68968 -0.00003 -0.00004 -0.00002 -0.00005 2.68962 R5 2.04969 0.00001 0.00002 0.00001 0.00003 2.04972 R6 3.31936 -0.00014 -0.00064 0.00009 -0.00055 3.31881 R7 2.60585 0.00003 0.00017 -0.00007 0.00010 2.60595 R8 2.74029 0.00010 0.00023 0.00018 0.00041 2.74070 R9 2.04935 0.00000 0.00001 -0.00004 -0.00002 2.04933 R10 2.60620 -0.00012 -0.00008 -0.00031 -0.00039 2.60581 R11 3.35070 -0.00005 -0.00052 0.00014 -0.00038 3.35032 R12 2.67898 0.00007 0.00014 0.00011 0.00026 2.67924 R13 2.04748 0.00002 0.00001 0.00006 0.00007 2.04755 R14 3.29564 0.00019 0.00006 0.00037 0.00043 3.29607 R15 2.63116 0.00039 0.00090 0.00013 0.00103 2.63219 R16 3.35055 0.00000 -0.00035 0.00016 -0.00019 3.35036 R17 2.60606 -0.00006 0.00015 -0.00042 -0.00028 2.60578 R18 2.74034 0.00008 0.00034 -0.00002 0.00032 2.74065 R19 2.67930 -0.00004 -0.00002 -0.00003 -0.00005 2.67924 R20 2.04752 0.00001 -0.00001 0.00004 0.00003 2.04755 R21 2.60593 0.00002 0.00019 -0.00014 0.00006 2.60598 R22 3.31910 -0.00007 -0.00050 0.00015 -0.00035 3.31875 R23 3.29570 0.00017 0.00012 0.00032 0.00044 3.29613 R24 2.68958 -0.00002 -0.00008 0.00008 0.00000 2.68958 R25 2.04939 -0.00001 -0.00001 -0.00005 -0.00005 2.04933 R26 2.58582 0.00000 0.00011 -0.00012 -0.00001 2.58580 R27 2.04970 0.00000 0.00001 0.00000 0.00001 2.04971 R28 3.27688 0.00005 -0.00027 0.00031 0.00005 3.27692 R29 2.04404 0.00000 0.00003 -0.00003 0.00001 2.04405 A1 1.94835 0.00008 0.00002 0.00027 0.00029 1.94864 A2 2.24190 -0.00002 -0.00014 0.00006 -0.00009 2.24182 A3 2.09293 -0.00006 0.00013 -0.00033 -0.00020 2.09272 A4 1.97082 -0.00004 -0.00001 -0.00017 -0.00017 1.97065 A5 2.15428 -0.00007 -0.00043 -0.00022 -0.00064 2.15364 A6 2.15796 0.00012 0.00043 0.00037 0.00080 2.15877 A7 1.60204 -0.00009 0.00002 -0.00034 -0.00032 1.60172 A8 1.92218 0.00012 0.00024 0.00024 0.00048 1.92266 A9 2.13183 -0.00010 -0.00012 -0.00031 -0.00043 2.13140 A10 2.22895 -0.00002 -0.00014 0.00007 -0.00007 2.22888 A11 1.98132 -0.00007 -0.00030 -0.00002 -0.00031 1.98101 A12 2.16161 0.00012 0.00053 0.00028 0.00080 2.16241 A13 2.13979 -0.00005 -0.00022 -0.00028 -0.00050 2.13929 A14 2.21830 -0.00003 -0.00013 0.00018 0.00004 2.21834 A15 2.11524 -0.00013 -0.00024 -0.00023 -0.00047 2.11478 A16 1.94944 0.00016 0.00038 0.00004 0.00042 1.94986 A17 1.95485 0.00004 0.00014 0.00004 0.00018 1.95503 A18 2.14476 -0.00008 -0.00026 -0.00032 -0.00057 2.14419 A19 2.18302 0.00004 0.00012 0.00027 0.00039 2.18341 A20 2.35321 0.00016 0.00038 0.00018 0.00056 2.35377 A21 1.99821 -0.00014 -0.00061 0.00011 -0.00050 1.99771 A22 1.93158 -0.00002 0.00022 -0.00028 -0.00006 1.93152 A23 1.59063 -0.00006 -0.00011 0.00000 -0.00011 1.59052 A24 1.94951 0.00013 0.00025 0.00008 0.00033 1.94984 A25 2.11446 0.00001 0.00022 -0.00002 0.00020 2.11466 A26 2.21899 -0.00014 -0.00046 -0.00006 -0.00051 2.21848 A27 1.95487 0.00005 0.00016 0.00002 0.00019 1.95506 A28 2.14483 -0.00008 -0.00021 -0.00033 -0.00054 2.14429 A29 2.18293 0.00003 0.00004 0.00032 0.00036 2.18329 A30 2.22955 -0.00012 -0.00042 -0.00010 -0.00053 2.22902 A31 2.13128 -0.00001 0.00015 -0.00010 0.00005 2.13133 A32 1.92212 0.00012 0.00026 0.00021 0.00048 1.92260 A33 1.99802 -0.00009 -0.00052 0.00018 -0.00034 1.99768 A34 1.93148 0.00000 0.00023 -0.00021 0.00001 1.93149 A35 2.35350 0.00010 0.00029 0.00003 0.00032 2.35383 A36 1.59063 -0.00006 -0.00014 0.00002 -0.00012 1.59052 A37 1.98133 -0.00006 -0.00026 -0.00004 -0.00029 1.98103 A38 2.13996 -0.00006 -0.00021 -0.00036 -0.00057 2.13939 A39 2.16141 0.00013 0.00048 0.00039 0.00087 2.16228 A40 1.97084 -0.00004 -0.00008 -0.00008 -0.00016 1.97068 A41 2.15806 0.00010 0.00038 0.00032 0.00070 2.15876 A42 2.15416 -0.00006 -0.00031 -0.00024 -0.00055 2.15361 A43 1.94826 0.00009 0.00011 0.00019 0.00031 1.94857 A44 2.24233 -0.00006 -0.00032 -0.00005 -0.00037 2.24195 A45 2.09259 -0.00002 0.00020 -0.00014 0.00006 2.09265 A46 1.60215 -0.00011 -0.00009 -0.00028 -0.00036 1.60179 D1 -0.01241 -0.00006 -0.00105 -0.00048 -0.00153 -0.01395 D2 -3.13742 -0.00004 -0.00113 0.00012 -0.00102 -3.13844 D3 3.12450 0.00000 0.00055 -0.00048 0.00007 3.12457 D4 -0.00050 0.00001 0.00047 0.00012 0.00058 0.00008 D5 0.01062 0.00007 0.00117 0.00069 0.00186 0.01248 D6 -3.12675 0.00002 -0.00027 0.00069 0.00041 -3.12633 D7 0.00794 0.00001 0.00030 -0.00008 0.00021 0.00815 D8 -3.10154 0.00002 -0.00010 0.00069 0.00058 -3.10095 D9 3.13290 -0.00001 0.00037 -0.00068 -0.00032 3.13258 D10 0.02343 0.00000 -0.00003 0.00009 0.00006 0.02348 D11 -0.00606 -0.00006 -0.00099 -0.00072 -0.00171 -0.00777 D12 -3.12616 -0.00004 -0.00036 -0.00074 -0.00110 -3.12726 D13 0.00022 0.00004 0.00058 0.00059 0.00117 0.00139 D14 3.11015 0.00004 0.00100 -0.00016 0.00083 3.11098 D15 3.11881 0.00001 -0.00009 0.00060 0.00051 3.11932 D16 -0.05444 0.00001 0.00032 -0.00015 0.00017 -0.05427 D17 2.61383 0.00000 0.00168 -0.00050 0.00118 2.61501 D18 -0.55132 0.00000 0.00190 -0.00079 0.00111 -0.55021 D19 -0.50226 0.00003 0.00242 -0.00052 0.00190 -0.50036 D20 2.61577 0.00003 0.00264 -0.00081 0.00183 2.61760 D21 3.12242 0.00001 0.00001 0.00043 0.00044 3.12286 D22 -0.05327 0.00001 0.00015 0.00010 0.00025 -0.05303 D23 0.00251 0.00001 -0.00018 0.00070 0.00052 0.00303 D24 3.11001 0.00001 -0.00004 0.00037 0.00032 3.11033 D25 -3.13183 -0.00001 -0.00017 -0.00020 -0.00037 -3.13220 D26 -0.01046 -0.00001 0.00001 -0.00044 -0.00043 -0.01090 D27 3.12832 -0.00001 0.00003 -0.00042 -0.00039 3.12793 D28 0.00979 -0.00001 0.00032 -0.00067 -0.00035 0.00944 D29 0.02172 0.00000 -0.00010 -0.00007 -0.00017 0.02154 D30 -3.09681 0.00000 0.00018 -0.00032 -0.00013 -3.09695 D31 -3.13512 0.00001 0.00036 -0.00016 0.00020 -3.13492 D32 -0.01596 0.00001 0.00008 0.00008 0.00016 -0.01580 D33 -3.14152 0.00000 -0.00014 0.00017 0.00002 -3.14149 D34 -0.01756 0.00000 -0.00030 0.00032 0.00002 -0.01754 D35 0.01756 0.00000 0.00007 -0.00002 0.00004 0.01760 D36 3.14152 0.00000 -0.00009 0.00013 0.00004 3.14156 D37 0.01107 -0.00001 -0.00021 -0.00012 -0.00033 0.01074 D38 3.13177 0.00000 0.00055 -0.00020 0.00034 3.13211 D39 -0.00322 0.00001 0.00028 0.00013 0.00042 -0.00281 D40 -3.11068 0.00001 0.00050 -0.00029 0.00021 -3.11047 D41 -3.12239 0.00000 -0.00054 0.00022 -0.00032 -3.12270 D42 0.05335 -0.00001 -0.00032 -0.00020 -0.00052 0.05282 D43 -2.62113 -0.00001 -0.00228 0.00266 0.00038 -2.62075 D44 0.54625 0.00001 -0.00186 0.00241 0.00055 0.54680 D45 0.49611 0.00001 -0.00139 0.00256 0.00118 0.49728 D46 -2.61970 0.00003 -0.00097 0.00232 0.00135 -2.61835 D47 -0.00932 -0.00001 -0.00023 -0.00008 -0.00030 -0.00962 D48 -3.12764 0.00000 -0.00002 -0.00028 -0.00029 -3.12793 D49 3.09724 0.00000 -0.00045 0.00034 -0.00012 3.09713 D50 -0.02107 0.00000 -0.00024 0.00014 -0.00011 -0.02118 D51 -3.11936 0.00000 0.00014 -0.00021 -0.00007 -3.11943 D52 0.05439 -0.00001 -0.00047 0.00019 -0.00028 0.05410 D53 -0.00104 -0.00002 -0.00024 0.00001 -0.00023 -0.00127 D54 -3.11047 -0.00003 -0.00085 0.00041 -0.00044 -3.11091 D55 3.12640 0.00003 0.00074 -0.00004 0.00070 3.12710 D56 0.00652 0.00005 0.00110 -0.00024 0.00086 0.00738 D57 0.01562 0.00001 0.00016 0.00006 0.00023 0.01585 D58 3.13458 0.00000 -0.00005 0.00026 0.00022 3.13479 D59 -0.00709 -0.00004 -0.00108 0.00031 -0.00076 -0.00785 D60 -3.13251 -0.00001 -0.00043 0.00028 -0.00015 -3.13266 D61 3.10190 -0.00003 -0.00047 -0.00010 -0.00058 3.10132 D62 -0.02353 0.00000 0.00017 -0.00014 0.00004 -0.02349 D63 0.01195 0.00008 0.00190 -0.00049 0.00141 0.01336 D64 -3.12502 0.00002 0.00010 0.00003 0.00013 -3.12489 D65 3.13741 0.00005 0.00126 -0.00045 0.00081 3.13822 D66 0.00044 -0.00001 -0.00054 0.00007 -0.00047 -0.00003 D67 -0.01062 -0.00007 -0.00173 0.00042 -0.00130 -0.01192 D68 3.12680 -0.00002 -0.00011 -0.00005 -0.00015 3.12665 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005942 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-1.330333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.248937 -0.300085 0.503964 2 6 0 -5.908290 -1.434806 -0.180673 3 16 0 -4.850699 0.629145 0.938163 4 6 0 -3.776453 -0.523499 0.162418 5 6 0 -4.504797 -1.560822 -0.380859 6 1 0 -6.634947 -2.152466 -0.545954 7 6 0 -2.335937 -0.355184 0.161355 8 6 0 -1.382155 -1.350759 0.137069 9 6 0 -0.065536 -0.825078 0.119387 10 16 0 1.535441 -1.517085 0.103685 11 6 0 2.270802 0.096149 0.099890 12 6 0 1.317030 1.091715 0.124039 13 6 0 3.711317 0.264257 0.098925 14 6 0 0.000396 0.566074 0.141851 15 1 0 -1.631872 -2.404771 0.163676 16 1 0 -4.043016 -2.372235 -0.932598 17 16 0 -1.600631 1.258055 0.157497 18 6 0 4.439739 1.303097 0.639228 19 6 0 5.843267 1.176052 0.440093 20 6 0 6.183926 0.039256 -0.241100 21 16 0 4.785641 -0.891199 -0.672447 22 1 0 3.978051 2.116476 1.188147 23 1 0 6.569947 1.894702 0.803368 24 1 0 1.566655 2.145755 0.097572 25 1 0 -7.235158 0.049391 0.778251 26 1 0 7.170106 -0.311282 -0.514178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368342 0.000000 3 S 1.734090 2.574916 0.000000 4 C 2.505942 2.343698 1.756239 0.000000 5 C 2.326885 1.423288 2.579811 1.379011 0.000000 6 H 2.163943 1.084664 3.622638 3.365458 2.216944 7 C 3.928357 3.747569 2.810047 1.450316 2.539982 8 C 4.992404 4.538053 4.073398 2.533311 3.172265 9 C 6.217553 5.882141 5.067834 3.723400 4.527538 10 S 7.889097 7.449615 6.788626 5.404339 6.059799 11 C 8.538515 8.325869 7.190450 6.079241 6.991810 12 C 7.702293 7.660380 6.238402 5.343591 6.417518 13 C 9.984448 9.772504 8.610783 7.529363 8.430044 14 C 6.319456 6.246608 4.916423 3.930926 5.009358 15 H 5.085547 4.398541 4.490582 2.852791 3.043430 16 H 3.350165 2.218876 3.627724 2.165165 1.084458 17 S 4.914732 5.091344 3.401163 2.812145 4.082900 18 C 10.809083 10.735458 9.319646 8.430280 9.447080 19 C 12.182137 12.054088 10.719519 9.772645 10.735309 20 C 12.459790 12.181881 11.113127 9.984422 10.808727 21 S 11.112842 10.719026 9.887596 8.610555 9.319101 22 H 10.530867 10.593631 8.956644 8.255539 9.377793 23 H 13.008863 12.952234 11.491343 10.644553 11.661603 24 H 8.199437 8.292928 6.647491 5.973101 7.129525 25 H 1.081664 2.209741 2.459132 3.559507 3.375084 26 H 13.457617 13.130803 12.144689 10.969503 11.742337 6 7 8 9 10 6 H 0.000000 7 C 4.712960 0.000000 8 C 5.357338 1.378935 0.000000 9 C 6.735117 2.318897 1.417794 0.000000 10 S 8.220764 4.042389 2.922523 1.744204 0.000000 11 C 9.207918 4.629204 3.929252 2.511477 1.772934 12 C 8.614380 3.929260 3.640255 2.363389 2.618007 13 C 10.644322 6.079218 5.343519 3.930864 2.812053 14 C 7.203562 2.511483 2.363413 1.392894 2.587928 15 H 5.059446 2.167146 1.083516 2.225039 3.289902 16 H 2.629809 2.859955 3.044303 4.395533 5.737973 17 S 6.121342 1.772915 2.618026 2.587936 4.187988 18 C 11.661656 6.991999 6.417910 5.009677 4.083526 19 C 12.952109 8.325969 7.660504 6.246705 5.091515 20 C 13.008462 8.538479 7.701996 6.319241 4.914214 21 S 11.490718 7.190230 6.237645 4.915820 3.399693 22 H 11.570077 6.857831 6.469799 5.113275 4.510562 23 H 13.876940 9.208091 8.614691 7.203795 6.121773 24 H 9.281977 4.635622 4.574129 3.389745 3.662978 25 H 2.638550 4.954453 6.052204 7.252742 8.934891 26 H 13.927328 9.530117 8.639781 7.281477 5.795272 11 12 13 14 15 11 C 0.000000 12 C 1.378919 0.000000 13 C 1.450291 2.533363 0.000000 14 C 2.318908 1.417795 3.723422 0.000000 15 H 4.635681 4.574168 5.973071 3.389793 0.000000 16 H 6.857350 6.468812 8.254987 5.112463 2.648866 17 S 4.042443 2.922591 5.404430 1.744239 3.662964 18 C 2.540058 3.171973 1.379026 4.527511 7.130140 19 C 3.747590 4.538042 2.343710 5.882191 8.293154 20 C 3.928365 4.992762 2.506001 6.217736 8.199013 21 S 2.809942 4.074015 1.756208 5.068066 6.646388 22 H 2.860196 3.043598 2.165240 4.395477 7.277530 23 H 4.712995 5.357183 3.365465 6.735121 9.282484 24 H 2.167190 1.083518 2.853000 2.224977 5.562574 25 H 9.530248 8.640275 10.969638 7.281840 6.147961 26 H 4.954418 6.052621 3.559545 7.252922 9.072872 16 17 18 19 20 16 H 0.000000 17 S 4.509163 0.000000 18 C 9.377410 6.059717 0.000000 19 C 10.593074 7.449712 1.423266 0.000000 20 C 10.530138 7.889467 2.326899 1.368349 0.000000 21 S 8.955798 6.789151 2.579743 2.574849 1.734073 22 H 9.433112 5.737667 1.084460 2.218786 3.350146 23 H 11.569585 8.220755 2.216918 1.084661 2.163933 24 H 7.276118 3.289879 3.042708 4.398529 5.086377 25 H 4.356724 5.796041 11.742841 13.131219 13.457749 26 H 11.408625 8.935312 3.375125 2.209818 1.081665 21 22 23 24 25 21 S 0.000000 22 H 3.627688 0.000000 23 H 3.622571 2.629670 0.000000 24 H 4.491980 2.646704 5.059062 0.000000 25 H 12.144498 11.409509 13.927911 9.073587 0.000000 26 H 2.459071 4.356734 2.638651 6.148978 14.467622 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 6.228322 0.098673 -0.099369 2 6 0 5.904161 -1.185681 0.243725 3 16 0 4.814087 1.072695 -0.340796 4 6 0 3.754479 -0.272444 0.049338 5 6 0 4.499610 -1.397244 0.334427 6 1 0 6.642513 -1.955186 0.441698 7 6 0 2.309692 -0.148445 0.024151 8 6 0 1.394630 -1.139478 -0.262167 9 6 0 0.059160 -0.672225 -0.170891 10 16 0 -1.513401 -1.385460 -0.417055 11 6 0 -2.309707 0.148897 -0.023427 12 6 0 -1.394661 1.139883 0.263020 13 6 0 -3.754481 0.272722 -0.048764 14 6 0 -0.059171 0.672704 0.171630 15 1 0 1.685497 -2.141622 -0.553904 16 1 0 4.047449 -2.337912 0.628949 17 16 0 1.513439 1.385900 0.417843 18 6 0 -4.499868 1.398192 -0.330591 19 6 0 -5.904372 1.185915 -0.241175 20 6 0 -6.228327 -0.099525 0.098053 21 16 0 -4.813882 -1.073968 0.336412 22 1 0 -4.047989 2.340003 -0.621881 23 1 0 -6.642866 1.955841 -0.436955 24 1 0 -1.685430 2.142094 0.554634 25 1 0 7.210656 0.534285 -0.222903 26 1 0 -7.210531 -0.535836 0.220144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410259 0.1085657 0.1015272 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 1604.8764257301 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= 7.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 0.000002 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) = -2131.02959202 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000048988 -0.000023323 0.000012185 2 6 0.000033591 -0.000001508 -0.000023353 3 16 0.000044746 -0.000001294 -0.000037050 4 6 -0.000037335 0.000025972 0.000021416 5 6 -0.000008758 -0.000014258 -0.000000870 6 1 -0.000015374 0.000012816 0.000014022 7 6 0.000029336 0.000002549 -0.000007496 8 6 0.000038455 0.000009245 0.000021742 9 6 -0.000079538 -0.000021800 -0.000019839 10 16 0.000087031 -0.000018077 0.000003486 11 6 -0.000014765 -0.000035269 0.000009140 12 6 -0.000057979 0.000019360 -0.000002928 13 6 0.000043979 -0.000029971 -0.000015690 14 6 0.000066747 0.000016588 0.000003677 15 1 -0.000005559 -0.000001080 0.000002531 16 1 0.000017937 0.000005960 0.000004363 17 16 -0.000078967 0.000021497 0.000010021 18 6 0.000007855 0.000018976 0.000024227 19 6 -0.000021439 0.000019509 -0.000012571 20 6 0.000040301 0.000003955 0.000026005 21 16 -0.000045766 0.000005723 -0.000018501 22 1 -0.000022334 -0.000009279 -0.000005200 23 1 0.000014676 -0.000007994 -0.000015946 24 1 0.000010346 -0.000000849 -0.000006254 25 1 -0.000000744 0.000000687 0.000011063 26 1 0.000002542 0.000001863 0.000001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087031 RMS 0.000027308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075570 RMS 0.000014600 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.92D-06 DEPred=-1.33D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-03 DXNew= 1.4270D+00 2.0787D-02 Trust test= 1.45D+00 RLast= 6.93D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00323 0.01005 0.01569 0.01600 0.01696 Eigenvalues --- 0.01718 0.01811 0.01898 0.01929 0.01941 Eigenvalues --- 0.01942 0.01954 0.01976 0.01995 0.02017 Eigenvalues --- 0.02037 0.02106 0.02115 0.02139 0.02163 Eigenvalues --- 0.02254 0.03621 0.04517 0.13217 0.14538 Eigenvalues --- 0.15947 0.15989 0.15996 0.16000 0.16002 Eigenvalues --- 0.16021 0.19686 0.22132 0.22384 0.23485 Eigenvalues --- 0.23699 0.23804 0.24575 0.24671 0.24994 Eigenvalues --- 0.25012 0.25119 0.27618 0.30634 0.33972 Eigenvalues --- 0.34859 0.35454 0.35649 0.35690 0.35713 Eigenvalues --- 0.35736 0.35821 0.35941 0.36078 0.36122 Eigenvalues --- 0.36765 0.37720 0.37833 0.38793 0.38802 Eigenvalues --- 0.39068 0.41110 0.41642 0.42377 0.42914 Eigenvalues --- 0.43134 0.43423 0.43825 0.45270 0.45756 Eigenvalues --- 0.46221 0.50260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.32959176D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09662 -0.04102 -0.06588 0.00290 0.00738 Iteration 1 RMS(Cart)= 0.00064799 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58579 0.00001 0.00000 0.00001 0.00001 2.58581 R2 3.27695 0.00002 -0.00002 0.00007 0.00005 3.27701 R3 2.04405 0.00000 0.00000 0.00001 0.00001 2.04406 R4 2.68962 0.00001 0.00001 0.00001 0.00002 2.68964 R5 2.04972 0.00000 0.00000 -0.00001 -0.00001 2.04971 R6 3.31881 -0.00003 -0.00006 -0.00008 -0.00015 3.31866 R7 2.60595 0.00000 0.00000 0.00000 0.00000 2.60595 R8 2.74070 0.00001 0.00007 0.00001 0.00008 2.74078 R9 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R10 2.60581 0.00002 -0.00006 0.00005 -0.00001 2.60580 R11 3.35032 -0.00002 -0.00005 -0.00005 -0.00010 3.35022 R12 2.67924 -0.00002 0.00005 -0.00008 -0.00002 2.67922 R13 2.04755 0.00000 0.00001 0.00000 0.00001 2.04756 R14 3.29607 0.00008 0.00004 0.00017 0.00021 3.29627 R15 2.63219 0.00003 0.00013 0.00003 0.00017 2.63235 R16 3.35036 -0.00002 -0.00002 -0.00006 -0.00008 3.35028 R17 2.60578 0.00004 -0.00004 0.00007 0.00003 2.60581 R18 2.74065 0.00002 0.00006 0.00004 0.00009 2.74075 R19 2.67924 -0.00003 0.00002 -0.00007 -0.00006 2.67919 R20 2.04755 0.00000 0.00001 0.00000 0.00001 2.04756 R21 2.60598 0.00000 -0.00001 0.00001 0.00000 2.60598 R22 3.31875 -0.00002 -0.00004 -0.00006 -0.00009 3.31866 R23 3.29613 0.00006 0.00004 0.00014 0.00018 3.29631 R24 2.68958 0.00001 0.00001 0.00001 0.00003 2.68961 R25 2.04933 0.00000 0.00000 0.00000 -0.00001 2.04933 R26 2.58580 0.00000 0.00000 0.00000 0.00000 2.58581 R27 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R28 3.27692 0.00004 -0.00001 0.00009 0.00008 3.27701 R29 2.04405 0.00000 0.00000 0.00000 0.00001 2.04406 A1 1.94864 -0.00002 0.00004 -0.00008 -0.00004 1.94860 A2 2.24182 0.00001 -0.00002 0.00006 0.00004 2.24186 A3 2.09272 0.00000 -0.00002 0.00001 0.00000 2.09272 A4 1.97065 0.00001 -0.00002 0.00005 0.00003 1.97067 A5 2.15364 -0.00003 -0.00007 -0.00016 -0.00024 2.15340 A6 2.15877 0.00002 0.00009 0.00012 0.00021 2.15898 A7 1.60172 0.00001 -0.00004 0.00005 0.00001 1.60173 A8 1.92266 0.00001 0.00007 0.00000 0.00007 1.92273 A9 2.13140 -0.00001 -0.00007 0.00001 -0.00006 2.13134 A10 2.22888 0.00000 0.00000 -0.00001 -0.00001 2.22887 A11 1.98101 -0.00001 -0.00004 -0.00001 -0.00006 1.98096 A12 2.16241 0.00002 0.00012 0.00011 0.00022 2.16263 A13 2.13929 -0.00002 -0.00007 -0.00010 -0.00017 2.13912 A14 2.21834 0.00001 0.00002 0.00004 0.00005 2.21839 A15 2.11478 -0.00003 -0.00008 -0.00009 -0.00016 2.11461 A16 1.94986 0.00002 0.00006 0.00005 0.00011 1.94998 A17 1.95503 0.00001 0.00002 0.00001 0.00003 1.95506 A18 2.14419 -0.00001 -0.00008 -0.00002 -0.00010 2.14409 A19 2.18341 0.00000 0.00006 0.00002 0.00008 2.18349 A20 2.35377 0.00001 0.00007 0.00002 0.00009 2.35386 A21 1.99771 -0.00001 -0.00008 -0.00002 -0.00010 1.99761 A22 1.93152 0.00000 0.00001 0.00000 0.00001 1.93152 A23 1.59052 -0.00002 -0.00002 -0.00004 -0.00006 1.59046 A24 1.94984 0.00002 0.00005 0.00005 0.00009 1.94993 A25 2.11466 0.00000 0.00002 -0.00001 0.00001 2.11467 A26 2.21848 -0.00001 -0.00007 -0.00003 -0.00010 2.21838 A27 1.95506 0.00001 0.00002 0.00000 0.00003 1.95509 A28 2.14429 -0.00001 -0.00008 -0.00006 -0.00014 2.14414 A29 2.18329 0.00001 0.00005 0.00006 0.00012 2.18341 A30 2.22902 -0.00003 -0.00007 -0.00009 -0.00016 2.22886 A31 2.13133 0.00001 0.00000 0.00005 0.00005 2.13138 A32 1.92260 0.00002 0.00007 0.00004 0.00010 1.92270 A33 1.99768 -0.00001 -0.00006 0.00000 -0.00006 1.99762 A34 1.93149 0.00000 0.00002 0.00002 0.00003 1.93153 A35 2.35383 0.00000 0.00004 -0.00002 0.00003 2.35385 A36 1.59052 -0.00002 -0.00002 -0.00006 -0.00008 1.59044 A37 1.98103 -0.00001 -0.00004 -0.00002 -0.00006 1.98097 A38 2.13939 -0.00002 -0.00008 -0.00013 -0.00021 2.13918 A39 2.16228 0.00003 0.00013 0.00015 0.00028 2.16256 A40 1.97068 0.00000 -0.00002 0.00002 -0.00001 1.97067 A41 2.15876 0.00002 0.00008 0.00012 0.00020 2.15896 A42 2.15361 -0.00002 -0.00006 -0.00014 -0.00020 2.15341 A43 1.94857 0.00000 0.00004 -0.00003 0.00002 1.94859 A44 2.24195 0.00000 -0.00006 -0.00001 -0.00006 2.24189 A45 2.09265 0.00001 0.00001 0.00004 0.00005 2.09270 A46 1.60179 -0.00001 -0.00005 -0.00001 -0.00006 1.60174 D1 -0.01395 0.00001 -0.00029 0.00093 0.00064 -0.01331 D2 -3.13844 0.00001 -0.00008 0.00030 0.00022 -3.13821 D3 3.12457 0.00001 -0.00011 0.00049 0.00038 3.12495 D4 0.00008 0.00000 0.00010 -0.00013 -0.00004 0.00004 D5 0.01248 -0.00001 0.00014 -0.00078 -0.00064 0.01184 D6 -3.12633 -0.00001 -0.00002 -0.00039 -0.00041 -3.12674 D7 0.00815 0.00000 0.00033 -0.00061 -0.00028 0.00787 D8 -3.10095 -0.00001 0.00016 -0.00045 -0.00030 -3.10125 D9 3.13258 0.00000 0.00012 0.00002 0.00013 3.13272 D10 0.02348 0.00000 -0.00006 0.00017 0.00011 0.02359 D11 -0.00777 0.00001 0.00004 0.00043 0.00048 -0.00729 D12 -3.12726 0.00001 -0.00003 0.00038 0.00036 -3.12690 D13 0.00139 -0.00001 -0.00021 0.00000 -0.00021 0.00118 D14 3.11098 0.00000 -0.00004 -0.00014 -0.00018 3.11080 D15 3.11932 0.00000 -0.00014 0.00006 -0.00008 3.11924 D16 -0.05427 0.00000 0.00003 -0.00009 -0.00005 -0.05432 D17 2.61501 0.00000 -0.00027 0.00037 0.00011 2.61512 D18 -0.55021 0.00001 -0.00020 0.00049 0.00029 -0.54992 D19 -0.50036 0.00000 -0.00035 0.00031 -0.00003 -0.50039 D20 2.61760 0.00000 -0.00028 0.00043 0.00015 2.61775 D21 3.12286 -0.00001 -0.00002 -0.00023 -0.00025 3.12261 D22 -0.05303 0.00000 0.00000 0.00007 0.00007 -0.05296 D23 0.00303 -0.00001 -0.00008 -0.00033 -0.00041 0.00262 D24 3.11033 0.00000 -0.00006 -0.00004 -0.00010 3.11023 D25 -3.13220 0.00000 0.00002 0.00010 0.00012 -3.13209 D26 -0.01090 0.00001 0.00008 0.00020 0.00028 -0.01062 D27 3.12793 0.00000 -0.00001 0.00019 0.00019 3.12812 D28 0.00944 0.00001 0.00004 0.00033 0.00037 0.00981 D29 0.02154 0.00000 -0.00002 -0.00011 -0.00013 0.02142 D30 -3.09695 0.00000 0.00003 0.00003 0.00006 -3.09689 D31 -3.13492 0.00000 -0.00006 0.00028 0.00022 -3.13470 D32 -0.01580 0.00000 -0.00011 0.00015 0.00004 -0.01576 D33 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14158 D34 -0.01754 0.00000 0.00002 -0.00017 -0.00016 -0.01770 D35 0.01760 0.00000 0.00003 0.00000 0.00003 0.01763 D36 3.14156 0.00000 0.00005 -0.00007 -0.00002 3.14154 D37 0.01074 0.00000 0.00016 -0.00026 -0.00010 0.01064 D38 3.13211 0.00000 0.00010 -0.00010 0.00000 3.13211 D39 -0.00281 0.00000 -0.00017 0.00031 0.00014 -0.00267 D40 -3.11047 0.00000 -0.00008 0.00024 0.00016 -3.11031 D41 -3.12270 0.00000 -0.00011 0.00013 0.00002 -3.12268 D42 0.05282 0.00000 -0.00001 0.00006 0.00005 0.05287 D43 -2.62075 0.00000 0.00073 0.00044 0.00117 -2.61958 D44 0.54680 0.00001 0.00078 0.00062 0.00140 0.54821 D45 0.49728 0.00000 0.00067 0.00063 0.00129 0.49857 D46 -2.61835 0.00001 0.00072 0.00081 0.00153 -2.61682 D47 -0.00962 0.00000 0.00009 -0.00020 -0.00011 -0.00973 D48 -3.12793 0.00000 0.00007 -0.00011 -0.00004 -3.12798 D49 3.09713 0.00000 -0.00001 -0.00013 -0.00014 3.09699 D50 -0.02118 0.00000 -0.00003 -0.00004 -0.00007 -0.02126 D51 -3.11943 0.00000 0.00002 0.00021 0.00023 -3.11920 D52 0.05410 0.00000 -0.00001 0.00008 0.00007 0.05417 D53 -0.00127 0.00000 -0.00002 0.00004 0.00002 -0.00125 D54 -3.11091 0.00000 -0.00005 -0.00009 -0.00014 -3.11106 D55 3.12710 0.00000 0.00008 0.00003 0.00011 3.12721 D56 0.00738 0.00001 0.00012 0.00019 0.00031 0.00770 D57 0.01585 0.00000 -0.00005 -0.00001 -0.00006 0.01579 D58 3.13479 0.00000 -0.00003 -0.00010 -0.00013 3.13467 D59 -0.00785 -0.00001 -0.00013 -0.00033 -0.00046 -0.00831 D60 -3.13266 0.00000 -0.00002 -0.00015 -0.00016 -3.13282 D61 3.10132 -0.00001 -0.00010 -0.00021 -0.00031 3.10101 D62 -0.02349 0.00000 0.00001 -0.00002 -0.00001 -0.02350 D63 0.01336 0.00001 0.00022 0.00047 0.00069 0.01404 D64 -3.12489 0.00000 0.00005 0.00010 0.00015 -3.12474 D65 3.13822 0.00001 0.00011 0.00029 0.00040 3.13862 D66 -0.00003 0.00000 -0.00006 -0.00008 -0.00014 -0.00017 D67 -0.01192 -0.00001 -0.00020 -0.00038 -0.00057 -0.01250 D68 3.12665 0.00000 -0.00004 -0.00005 -0.00009 3.12656 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003009 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-1.295011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.248877 -0.299812 0.503764 2 6 0 -5.908297 -1.434669 -0.180697 3 16 0 -4.850572 0.629780 0.937082 4 6 0 -3.776439 -0.523430 0.162201 5 6 0 -4.504793 -1.560922 -0.380735 6 1 0 -6.635167 -2.152327 -0.545544 7 6 0 -2.335863 -0.355258 0.161287 8 6 0 -1.382132 -1.350889 0.137627 9 6 0 -0.065484 -0.825326 0.119585 10 16 0 1.535598 -1.517366 0.104066 11 6 0 2.270825 0.095881 0.099845 12 6 0 1.317058 1.091486 0.123596 13 6 0 3.711375 0.264113 0.098836 14 6 0 0.000429 0.565922 0.141627 15 1 0 -1.632014 -2.404857 0.164638 16 1 0 -4.042845 -2.372521 -0.932058 17 16 0 -1.600674 1.257975 0.157057 18 6 0 4.439599 1.302624 0.640038 19 6 0 5.843121 1.176140 0.440408 20 6 0 6.183929 0.039838 -0.241537 21 16 0 4.785711 -0.890299 -0.673966 22 1 0 3.977567 2.115275 1.189739 23 1 0 6.569862 1.894559 0.804014 24 1 0 1.566852 2.145476 0.096675 25 1 0 -7.235048 0.049702 0.778198 26 1 0 7.170174 -0.310244 -0.514977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368350 0.000000 3 S 1.734117 2.574910 0.000000 4 C 2.505916 2.343663 1.756160 0.000000 5 C 2.326921 1.423299 2.579802 1.379010 0.000000 6 H 2.163811 1.084659 3.622579 3.365491 2.217074 7 C 3.928364 3.747582 2.809968 1.450359 2.540014 8 C 4.992396 4.538119 4.073359 2.533377 3.172353 9 C 6.217564 5.882171 5.067810 3.723459 4.527569 10 S 7.889249 7.449799 6.788765 5.404538 6.059971 11 C 8.538445 8.325823 7.190293 6.079213 6.991777 12 C 7.702182 7.660275 6.238156 5.343515 6.417442 13 C 9.984418 9.772518 8.610651 7.529383 8.430075 14 C 6.319372 6.246543 4.916201 3.930883 5.009326 15 H 5.085434 4.398536 4.490524 2.852777 3.043439 16 H 3.350265 2.219013 3.627660 2.165066 1.084456 17 S 4.914540 5.091172 3.400722 2.812007 4.082806 18 C 10.808788 10.735238 9.319240 8.430070 9.446905 19 C 12.181907 12.053959 10.719154 9.772506 10.735228 20 C 12.459755 12.181946 11.112938 9.984448 10.808820 21 S 11.112959 10.719210 9.887572 8.610702 9.319291 22 H 10.530117 10.592946 8.955812 8.254890 9.377166 23 H 13.008669 12.952138 11.491026 10.644460 11.661559 24 H 8.199438 8.292903 6.647327 5.973116 7.129529 25 H 1.081669 2.209775 2.459158 3.559481 3.375133 26 H 13.457669 13.130974 12.144565 10.969610 11.742532 6 7 8 9 10 6 H 0.000000 7 C 4.713076 0.000000 8 C 5.357555 1.378928 0.000000 9 C 6.735285 2.318905 1.417782 0.000000 10 S 8.221105 4.042522 2.922669 1.744312 0.000000 11 C 9.208021 4.629133 3.929207 2.511444 1.772891 12 C 8.614404 3.929163 3.640195 2.363388 2.618062 13 C 10.644498 6.079195 5.343553 3.930900 2.812064 14 C 7.203625 2.511418 2.363399 1.392982 2.588097 15 H 5.059612 2.167088 1.083521 2.225076 3.290148 16 H 2.630211 2.859814 3.044232 4.395357 5.737933 17 S 6.121269 1.772863 2.618073 2.588117 4.188260 18 C 11.661592 6.991757 6.417640 5.009473 4.083238 19 C 12.952161 8.325795 7.660407 6.246632 5.091450 20 C 13.008737 8.538455 7.702153 6.319342 4.914398 21 S 11.491112 7.190322 6.238038 4.916100 3.400262 22 H 11.569518 6.857160 6.468972 5.112594 4.509765 23 H 13.877009 9.207970 8.614593 7.203751 6.121680 24 H 9.282062 4.635627 4.574140 3.389795 3.662984 25 H 2.638386 4.954451 6.052157 7.252730 8.935009 26 H 13.927729 9.530168 8.640068 7.281670 5.795585 11 12 13 14 15 11 C 0.000000 12 C 1.378936 0.000000 13 C 1.450341 2.533360 0.000000 14 C 2.318918 1.417764 3.723445 0.000000 15 H 4.635734 4.574179 5.973235 3.389826 0.000000 16 H 6.857132 6.468563 8.254848 5.112270 2.648754 17 S 4.042553 2.922669 5.404536 1.744335 3.662973 18 C 2.540004 3.171995 1.379027 4.527403 7.129930 19 C 3.747565 4.537927 2.343673 5.882065 8.293204 20 C 3.928367 4.992566 2.505928 6.217657 8.199419 21 S 2.809980 4.073712 1.756157 5.068007 6.647130 22 H 2.859858 3.043536 2.165116 4.395073 7.276662 23 H 4.713047 5.357223 3.365497 6.735093 9.282485 24 H 2.167124 1.083521 2.852807 2.225016 5.562634 25 H 9.530158 8.640158 10.969580 7.281746 6.147789 26 H 4.954449 6.052403 3.559486 7.252864 9.073466 16 17 18 19 20 16 H 0.000000 17 S 4.508977 0.000000 18 C 9.377102 6.059716 0.000000 19 C 10.592874 7.449635 1.423280 0.000000 20 C 10.530109 7.889409 2.326906 1.368351 0.000000 21 S 8.955836 6.789078 2.579789 2.574901 1.734117 22 H 9.432356 5.737435 1.084456 2.218955 3.350227 23 H 11.569419 8.220793 2.217046 1.084659 2.163819 24 H 7.275940 3.290065 3.042748 4.398209 5.085813 25 H 4.356868 5.795853 11.742499 13.130936 13.457670 26 H 11.408713 8.935250 3.375121 2.209789 1.081668 21 22 23 24 25 21 S 0.000000 22 H 3.627667 0.000000 23 H 3.622575 2.630113 0.000000 24 H 4.491199 2.647120 5.058991 0.000000 25 H 12.144588 11.408711 13.927659 9.073599 0.000000 26 H 2.459147 4.356826 2.638421 6.148324 14.467628 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 6.228290 0.098856 -0.099367 2 6 0 5.904208 -1.185562 0.243596 3 16 0 4.813938 1.072977 -0.339909 4 6 0 3.754499 -0.272453 0.049323 5 6 0 4.499661 -1.397310 0.334103 6 1 0 6.642790 -1.954933 0.441205 7 6 0 2.309664 -0.148557 0.023943 8 6 0 1.394682 -1.139491 -0.262936 9 6 0 0.059172 -0.672443 -0.171373 10 16 0 -1.513485 -1.385679 -0.417688 11 6 0 -2.309675 0.148602 -0.023727 12 6 0 -1.394652 1.139536 0.263058 13 6 0 -3.754491 0.272533 -0.048999 14 6 0 -0.059161 0.672485 0.171505 15 1 0 1.685727 -2.141498 -0.554986 16 1 0 4.047357 -2.338035 0.628218 17 16 0 1.513511 1.385709 0.417911 18 6 0 -4.499632 1.397914 -0.331834 19 6 0 -5.904170 1.186052 -0.241781 20 6 0 -6.228324 -0.099098 0.098366 21 16 0 -4.814002 -1.073510 0.337904 22 1 0 -4.047350 2.339224 -0.624105 23 1 0 -6.642703 1.955830 -0.437988 24 1 0 -1.685608 2.141592 0.555032 25 1 0 7.210579 0.534534 -0.223059 26 1 0 -7.210624 -0.535061 0.220946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3409604 0.1085655 0.1015288 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 1604.8697028191 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= 7.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-4018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000002 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) = -2131.02959210 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 -0.000025797 0.000004977 -0.000025353 2 6 0.000018071 -0.000016367 0.000019589 3 16 0.000016572 -0.000012434 0.000017808 4 6 0.000002586 0.000020326 0.000002561 5 6 -0.000008243 -0.000000770 -0.000004317 6 1 -0.000000687 -0.000004083 0.000006312 7 6 -0.000019465 0.000004925 0.000006863 8 6 0.000020292 -0.000008678 -0.000013507 9 6 -0.000055007 0.000040513 0.000004780 10 16 0.000022923 0.000006829 0.000010337 11 6 0.000010114 -0.000012089 -0.000005647 12 6 -0.000020613 0.000016083 0.000005678 13 6 -0.000000046 -0.000007832 -0.000015531 14 6 0.000043180 -0.000040583 -0.000004741 15 1 0.000002229 -0.000000290 0.000000561 16 1 -0.000000704 -0.000003041 0.000002826 17 16 -0.000006924 -0.000002915 -0.000005037 18 6 0.000000754 0.000011853 -0.000012440 19 6 -0.000009122 -0.000011035 0.000022762 20 6 0.000024939 0.000021197 -0.000024154 21 16 -0.000016153 -0.000009976 0.000021160 22 1 -0.000002248 -0.000000159 -0.000000142 23 1 0.000002179 -0.000000845 0.000000056 24 1 0.000001304 -0.000000700 -0.000003131 25 1 0.000001519 0.000003606 -0.000003260 26 1 -0.000001654 0.000001489 -0.000004033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055007 RMS 0.000015445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029389 RMS 0.000007020 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -8.14D-08 DEPred=-1.30D-07 R= 6.29D-01 Trust test= 6.29D-01 RLast= 3.51D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00881 0.01570 0.01605 0.01697 Eigenvalues --- 0.01720 0.01809 0.01896 0.01930 0.01938 Eigenvalues --- 0.01944 0.01956 0.01976 0.01997 0.02017 Eigenvalues --- 0.02055 0.02106 0.02106 0.02140 0.02237 Eigenvalues --- 0.03246 0.03868 0.04549 0.12603 0.13944 Eigenvalues --- 0.15942 0.15989 0.15996 0.15997 0.16001 Eigenvalues --- 0.16042 0.19536 0.22145 0.22280 0.23602 Eigenvalues --- 0.23736 0.23805 0.24410 0.24989 0.25003 Eigenvalues --- 0.25075 0.25127 0.27851 0.31188 0.32660 Eigenvalues --- 0.34850 0.35458 0.35651 0.35691 0.35714 Eigenvalues --- 0.35736 0.35822 0.35942 0.36083 0.36149 Eigenvalues --- 0.36651 0.37474 0.37909 0.38798 0.38805 Eigenvalues --- 0.39098 0.41075 0.41645 0.42336 0.42654 Eigenvalues --- 0.43078 0.43308 0.43827 0.44991 0.45710 Eigenvalues --- 0.46641 0.50732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.94784700D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67254 0.39089 -0.04418 -0.02784 0.00859 Iteration 1 RMS(Cart)= 0.00030553 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58581 0.00000 0.00000 0.00001 0.00001 2.58581 R2 3.27701 0.00002 -0.00002 0.00006 0.00004 3.27705 R3 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R4 2.68964 -0.00001 -0.00001 0.00000 -0.00001 2.68964 R5 2.04971 0.00000 0.00001 0.00000 0.00000 2.04971 R6 3.31866 -0.00001 0.00001 -0.00004 -0.00003 3.31863 R7 2.60595 0.00001 0.00000 0.00000 0.00001 2.60596 R8 2.74078 0.00000 0.00001 0.00000 0.00001 2.74079 R9 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R10 2.60580 0.00001 -0.00003 0.00004 0.00002 2.60581 R11 3.35022 0.00000 0.00001 -0.00001 -0.00001 3.35022 R12 2.67922 -0.00001 0.00003 -0.00005 -0.00002 2.67920 R13 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R14 3.29627 0.00002 -0.00004 0.00011 0.00007 3.29634 R15 2.63235 -0.00003 0.00002 -0.00004 -0.00002 2.63234 R16 3.35028 -0.00001 0.00002 -0.00004 -0.00002 3.35026 R17 2.60581 0.00001 -0.00003 0.00006 0.00003 2.60584 R18 2.74075 0.00000 0.00000 0.00002 0.00001 2.74076 R19 2.67919 0.00000 0.00002 -0.00004 -0.00002 2.67917 R20 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R21 2.60598 0.00000 0.00000 0.00000 0.00000 2.60599 R22 3.31866 -0.00001 0.00001 -0.00003 -0.00002 3.31864 R23 3.29631 0.00001 -0.00003 0.00008 0.00006 3.29637 R24 2.68961 0.00000 0.00000 0.00001 0.00000 2.68961 R25 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R26 2.58581 0.00000 0.00000 0.00001 0.00001 2.58582 R27 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R28 3.27701 0.00002 -0.00002 0.00007 0.00005 3.27705 R29 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A1 1.94860 -0.00001 0.00004 -0.00006 -0.00002 1.94858 A2 2.24186 0.00001 -0.00002 0.00005 0.00003 2.24189 A3 2.09272 0.00000 -0.00002 0.00001 -0.00001 2.09271 A4 1.97067 0.00000 -0.00002 0.00003 0.00001 1.97068 A5 2.15340 0.00000 0.00003 -0.00007 -0.00004 2.15336 A6 2.15898 0.00000 -0.00001 0.00004 0.00003 2.15901 A7 1.60173 0.00000 -0.00003 0.00003 0.00000 1.60173 A8 1.92273 0.00000 0.00001 -0.00001 0.00000 1.92273 A9 2.13134 0.00001 -0.00002 0.00004 0.00002 2.13136 A10 2.22887 -0.00001 0.00000 -0.00003 -0.00002 2.22885 A11 1.98096 0.00000 -0.00001 0.00000 0.00000 1.98095 A12 2.16263 0.00000 -0.00001 0.00003 0.00002 2.16265 A13 2.13912 0.00000 0.00002 -0.00004 -0.00002 2.13910 A14 2.21839 0.00000 -0.00001 0.00002 0.00001 2.21840 A15 2.11461 0.00001 0.00001 -0.00001 0.00000 2.11461 A16 1.94998 -0.00001 0.00000 0.00000 -0.00001 1.94997 A17 1.95506 0.00000 0.00000 0.00000 0.00000 1.95506 A18 2.14409 0.00000 -0.00001 0.00001 -0.00001 2.14408 A19 2.18349 0.00000 0.00001 0.00000 0.00000 2.18349 A20 2.35386 -0.00001 0.00001 -0.00001 0.00000 2.35386 A21 1.99761 0.00002 -0.00001 0.00003 0.00003 1.99764 A22 1.93152 -0.00001 0.00000 -0.00002 -0.00003 1.93150 A23 1.59046 0.00001 0.00001 -0.00001 0.00000 1.59046 A24 1.94993 -0.00001 -0.00001 0.00001 0.00000 1.94993 A25 2.11467 0.00000 0.00001 -0.00001 0.00000 2.11467 A26 2.21838 0.00001 -0.00001 0.00001 0.00000 2.21838 A27 1.95509 0.00000 0.00001 -0.00001 -0.00001 1.95508 A28 2.14414 0.00000 0.00000 -0.00003 -0.00002 2.14412 A29 2.18341 0.00000 -0.00001 0.00004 0.00003 2.18344 A30 2.22886 0.00000 0.00001 -0.00005 -0.00003 2.22883 A31 2.13138 0.00000 -0.00002 0.00004 0.00002 2.13140 A32 1.92270 0.00000 0.00000 0.00001 0.00002 1.92272 A33 1.99762 0.00002 -0.00001 0.00004 0.00003 1.99765 A34 1.93153 -0.00001 -0.00001 -0.00002 -0.00003 1.93150 A35 2.35385 0.00000 0.00002 -0.00002 0.00000 2.35385 A36 1.59044 0.00001 0.00002 -0.00001 0.00000 1.59044 A37 1.98097 0.00000 0.00000 -0.00001 -0.00001 1.98096 A38 2.13918 0.00000 0.00002 -0.00007 -0.00004 2.13914 A39 2.16256 0.00000 -0.00002 0.00007 0.00005 2.16261 A40 1.97067 0.00000 -0.00001 0.00002 0.00001 1.97069 A41 2.15896 0.00000 -0.00002 0.00005 0.00004 2.15900 A42 2.15341 0.00000 0.00003 -0.00007 -0.00005 2.15337 A43 1.94859 -0.00001 0.00002 -0.00004 -0.00002 1.94857 A44 2.24189 0.00001 -0.00001 0.00002 0.00001 2.24190 A45 2.09270 0.00000 -0.00001 0.00002 0.00000 2.09271 A46 1.60174 0.00000 -0.00001 0.00001 0.00000 1.60174 D1 -0.01331 -0.00002 -0.00034 -0.00012 -0.00046 -0.01377 D2 -3.13821 -0.00001 -0.00011 -0.00016 -0.00027 -3.13848 D3 3.12495 -0.00001 -0.00016 0.00004 -0.00013 3.12482 D4 0.00004 0.00000 0.00006 0.00000 0.00006 0.00011 D5 0.01184 0.00002 0.00029 0.00013 0.00041 0.01225 D6 -3.12674 0.00001 0.00013 -0.00002 0.00011 -3.12663 D7 0.00787 0.00001 0.00022 0.00005 0.00027 0.00814 D8 -3.10125 0.00001 0.00017 0.00000 0.00017 -3.10108 D9 3.13272 0.00000 -0.00001 0.00008 0.00007 3.13279 D10 0.02359 0.00000 -0.00006 0.00003 -0.00002 0.02357 D11 -0.00729 -0.00001 -0.00016 -0.00010 -0.00026 -0.00755 D12 -3.12690 -0.00001 -0.00015 0.00002 -0.00014 -3.12704 D13 0.00118 0.00000 0.00000 0.00004 0.00005 0.00123 D14 3.11080 0.00001 0.00005 0.00009 0.00014 3.11094 D15 3.11924 0.00000 -0.00001 -0.00007 -0.00008 3.11916 D16 -0.05432 0.00000 0.00004 -0.00003 0.00001 -0.05431 D17 2.61512 0.00000 -0.00001 0.00022 0.00022 2.61533 D18 -0.54992 0.00000 -0.00004 0.00022 0.00018 -0.54974 D19 -0.50039 0.00001 0.00001 0.00035 0.00036 -0.50003 D20 2.61775 0.00000 -0.00003 0.00035 0.00032 2.61808 D21 3.12261 0.00000 0.00009 0.00000 0.00008 3.12270 D22 -0.05296 0.00000 -0.00001 0.00003 0.00001 -0.05294 D23 0.00262 0.00001 0.00012 0.00000 0.00012 0.00274 D24 3.11023 0.00000 0.00002 0.00003 0.00005 3.11028 D25 -3.13209 0.00000 -0.00004 -0.00003 -0.00007 -3.13216 D26 -0.01062 0.00000 -0.00007 -0.00003 -0.00010 -0.01072 D27 3.12812 0.00000 -0.00008 -0.00003 -0.00011 3.12800 D28 0.00981 0.00000 -0.00012 0.00004 -0.00008 0.00974 D29 0.02142 0.00000 0.00002 -0.00006 -0.00004 0.02137 D30 -3.09689 0.00000 -0.00002 0.00001 0.00000 -3.09689 D31 -3.13470 0.00000 -0.00009 0.00005 -0.00004 -3.13474 D32 -0.01576 0.00000 -0.00005 -0.00003 -0.00008 -0.01584 D33 3.14158 0.00000 0.00003 -0.00004 0.00000 3.14158 D34 -0.01770 0.00000 0.00006 -0.00007 0.00000 -0.01770 D35 0.01763 0.00000 0.00000 0.00002 0.00002 0.01766 D36 3.14154 0.00000 0.00003 -0.00001 0.00002 3.14156 D37 0.01064 0.00000 0.00009 0.00002 0.00011 0.01075 D38 3.13211 0.00000 0.00005 0.00002 0.00007 3.13218 D39 -0.00267 0.00000 -0.00010 -0.00001 -0.00012 -0.00279 D40 -3.11031 0.00000 -0.00008 0.00007 -0.00002 -3.11032 D41 -3.12268 0.00000 -0.00006 -0.00001 -0.00007 -3.12275 D42 0.05287 0.00000 -0.00004 0.00007 0.00003 0.05290 D43 -2.61958 0.00001 -0.00020 0.00056 0.00036 -2.61922 D44 0.54821 0.00000 -0.00027 0.00056 0.00029 0.54849 D45 0.49857 0.00000 -0.00025 0.00056 0.00031 0.49888 D46 -2.61682 0.00000 -0.00032 0.00056 0.00023 -2.61659 D47 -0.00973 0.00000 0.00007 -0.00001 0.00006 -0.00967 D48 -3.12798 0.00000 0.00003 0.00003 0.00006 -3.12791 D49 3.09699 0.00000 0.00005 -0.00009 -0.00004 3.09694 D50 -0.02126 0.00000 0.00001 -0.00005 -0.00004 -0.02130 D51 -3.11920 0.00000 -0.00008 0.00003 -0.00005 -3.11926 D52 0.05417 0.00000 -0.00004 0.00010 0.00007 0.05424 D53 -0.00125 0.00000 -0.00001 0.00003 0.00002 -0.00123 D54 -3.11106 0.00001 0.00003 0.00011 0.00014 -3.11092 D55 3.12721 -0.00001 0.00000 -0.00013 -0.00012 3.12708 D56 0.00770 -0.00001 -0.00006 -0.00013 -0.00019 0.00751 D57 0.01579 0.00000 0.00001 0.00005 0.00006 0.01585 D58 3.13467 0.00000 0.00004 0.00002 0.00006 3.13472 D59 -0.00831 0.00001 0.00010 0.00012 0.00023 -0.00808 D60 -3.13282 0.00000 0.00005 0.00000 0.00005 -3.13277 D61 3.10101 0.00001 0.00006 0.00004 0.00010 3.10111 D62 -0.02350 0.00000 0.00000 -0.00008 -0.00007 -0.02358 D63 0.01404 -0.00002 -0.00015 -0.00022 -0.00037 0.01368 D64 -3.12474 0.00000 -0.00004 -0.00007 -0.00011 -3.12486 D65 3.13862 -0.00001 -0.00009 -0.00010 -0.00019 3.13843 D66 -0.00017 0.00000 0.00002 0.00005 0.00006 -0.00010 D67 -0.01250 0.00001 0.00012 0.00020 0.00032 -0.01218 D68 3.12656 0.00000 0.00002 0.00007 0.00009 3.12665 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.874514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3683 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7341 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,4) 1.7562 -DE/DX = 0.0 ! ! R7 R(4,5) 1.379 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4504 -DE/DX = 0.0 ! ! R9 R(5,16) 1.0845 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3789 -DE/DX = 0.0 ! ! R11 R(7,17) 1.7729 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4178 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0835 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7443 -DE/DX = 0.0 ! ! R15 R(9,14) 1.393 -DE/DX = 0.0 ! ! R16 R(10,11) 1.7729 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3789 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4503 -DE/DX = 0.0 ! ! R19 R(12,14) 1.4178 -DE/DX = 0.0 ! ! R20 R(12,24) 1.0835 -DE/DX = 0.0 ! ! R21 R(13,18) 1.379 -DE/DX = 0.0 ! ! R22 R(13,21) 1.7562 -DE/DX = 0.0 ! ! R23 R(14,17) 1.7443 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4233 -DE/DX = 0.0 ! ! R25 R(18,22) 1.0845 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3684 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0847 -DE/DX = 0.0 ! ! R28 R(20,21) 1.7341 -DE/DX = 0.0 ! ! R29 R(20,26) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6466 -DE/DX = 0.0 ! ! A2 A(2,1,25) 128.4492 -DE/DX = 0.0 ! ! A3 A(3,1,25) 119.9039 -DE/DX = 0.0 ! ! A4 A(1,2,5) 112.9113 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.3808 -DE/DX = 0.0 ! ! A6 A(5,2,6) 123.7004 -DE/DX = 0.0 ! ! A7 A(1,3,4) 91.7722 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.1642 -DE/DX = 0.0 ! ! A9 A(3,4,7) 122.1169 -DE/DX = 0.0 ! ! A10 A(5,4,7) 127.705 -DE/DX = 0.0 ! ! A11 A(2,5,4) 113.5004 -DE/DX = 0.0 ! ! A12 A(2,5,16) 123.9096 -DE/DX = 0.0 ! ! A13 A(4,5,16) 122.5627 -DE/DX = 0.0 ! ! A14 A(4,7,8) 127.1045 -DE/DX = 0.0 ! ! A15 A(4,7,17) 121.1584 -DE/DX = 0.0 ! ! A16 A(8,7,17) 111.7255 -DE/DX = 0.0 ! ! A17 A(7,8,9) 112.0166 -DE/DX = 0.0 ! ! A18 A(7,8,15) 122.8474 -DE/DX = 0.0 ! ! A19 A(9,8,15) 125.1045 -DE/DX = 0.0 ! ! A20 A(8,9,10) 134.8664 -DE/DX = 0.0 ! ! A21 A(8,9,14) 114.4547 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.6682 -DE/DX = 0.0 ! ! A23 A(9,10,11) 91.1264 -DE/DX = 0.0 ! ! A24 A(10,11,12) 111.7227 -DE/DX = 0.0 ! ! A25 A(10,11,13) 121.1618 -DE/DX = 0.0 ! ! A26 A(12,11,13) 127.1039 -DE/DX = 0.0 ! ! A27 A(11,12,14) 112.0181 -DE/DX = 0.0 ! ! A28 A(11,12,24) 122.8503 -DE/DX = 0.0 ! ! A29 A(14,12,24) 125.1001 -DE/DX = 0.0 ! ! A30 A(11,13,18) 127.7043 -DE/DX = 0.0 ! ! A31 A(11,13,21) 122.1191 -DE/DX = 0.0 ! ! A32 A(18,13,21) 110.1626 -DE/DX = 0.0 ! ! A33 A(9,14,12) 114.455 -DE/DX = 0.0 ! ! A34 A(9,14,17) 110.6683 -DE/DX = 0.0 ! ! A35 A(12,14,17) 134.866 -DE/DX = 0.0 ! ! A36 A(7,17,14) 91.1254 -DE/DX = 0.0 ! ! A37 A(13,18,19) 113.5013 -DE/DX = 0.0 ! ! A38 A(13,18,22) 122.5661 -DE/DX = 0.0 ! ! A39 A(19,18,22) 123.9056 -DE/DX = 0.0 ! ! A40 A(18,19,20) 112.9114 -DE/DX = 0.0 ! ! A41 A(18,19,23) 123.6994 -DE/DX = 0.0 ! ! A42 A(20,19,23) 123.3815 -DE/DX = 0.0 ! ! A43 A(19,20,21) 111.646 -DE/DX = 0.0 ! ! A44 A(19,20,26) 128.4508 -DE/DX = 0.0 ! ! A45 A(21,20,26) 119.903 -DE/DX = 0.0 ! ! A46 A(13,21,20) 91.7728 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.7624 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.8064 -DE/DX = 0.0 ! ! D3 D(25,1,2,5) 179.0465 -DE/DX = 0.0 ! ! D4 D(25,1,2,6) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.6783 -DE/DX = 0.0 ! ! D6 D(25,1,3,4) -179.149 -DE/DX = 0.0 ! ! D7 D(1,2,5,4) 0.451 -DE/DX = 0.0 ! ! D8 D(1,2,5,16) -177.6887 -DE/DX = 0.0 ! ! D9 D(6,2,5,4) 179.4915 -DE/DX = 0.0 ! ! D10 D(6,2,5,16) 1.3519 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -0.4176 -DE/DX = 0.0 ! ! D12 D(1,3,4,7) -179.1582 -DE/DX = 0.0 ! ! D13 D(3,4,5,2) 0.0677 -DE/DX = 0.0 ! ! D14 D(3,4,5,16) 178.2358 -DE/DX = 0.0 ! ! D15 D(7,4,5,2) 178.7194 -DE/DX = 0.0 ! ! D16 D(7,4,5,16) -3.1125 -DE/DX = 0.0 ! ! D17 D(3,4,7,8) 149.8352 -DE/DX = 0.0 ! ! D18 D(3,4,7,17) -31.5082 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -28.6704 -DE/DX = 0.0 ! ! D20 D(5,4,7,17) 149.9862 -DE/DX = 0.0 ! ! D21 D(4,7,8,9) 178.9125 -DE/DX = 0.0 ! ! D22 D(4,7,8,15) -3.0343 -DE/DX = 0.0 ! ! D23 D(17,7,8,9) 0.1499 -DE/DX = 0.0 ! ! D24 D(17,7,8,15) 178.2032 -DE/DX = 0.0 ! ! D25 D(4,7,17,14) -179.4553 -DE/DX = 0.0 ! ! D26 D(8,7,17,14) -0.6086 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) 179.2278 -DE/DX = 0.0 ! ! D28 D(7,8,9,14) 0.5622 -DE/DX = 0.0 ! ! D29 D(15,8,9,10) 1.227 -DE/DX = 0.0 ! ! D30 D(15,8,9,14) -177.4387 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) -179.605 -DE/DX = 0.0 ! ! D32 D(14,9,10,11) -0.9032 -DE/DX = 0.0 ! ! D33 D(8,9,14,12) 179.9995 -DE/DX = 0.0 ! ! D34 D(8,9,14,17) -1.0139 -DE/DX = 0.0 ! ! D35 D(10,9,14,12) 1.0102 -DE/DX = 0.0 ! ! D36 D(10,9,14,17) 179.9969 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 0.6096 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) 179.4569 -DE/DX = 0.0 ! ! D39 D(10,11,12,14) -0.1532 -DE/DX = 0.0 ! ! D40 D(10,11,12,24) -178.2074 -DE/DX = 0.0 ! ! D41 D(13,11,12,14) -178.9164 -DE/DX = 0.0 ! ! D42 D(13,11,12,24) 3.0294 -DE/DX = 0.0 ! ! D43 D(10,11,13,18) -150.0911 -DE/DX = 0.0 ! ! D44 D(10,11,13,21) 31.41 -DE/DX = 0.0 ! ! D45 D(12,11,13,18) 28.5662 -DE/DX = 0.0 ! ! D46 D(12,11,13,21) -149.9327 -DE/DX = 0.0 ! ! D47 D(11,12,14,9) -0.5577 -DE/DX = 0.0 ! ! D48 D(11,12,14,17) -179.2198 -DE/DX = 0.0 ! ! D49 D(24,12,14,9) 177.4444 -DE/DX = 0.0 ! ! D50 D(24,12,14,17) -1.2178 -DE/DX = 0.0 ! ! D51 D(11,13,18,19) -178.7173 -DE/DX = 0.0 ! ! D52 D(11,13,18,22) 3.1039 -DE/DX = 0.0 ! ! D53 D(21,13,18,19) -0.0716 -DE/DX = 0.0 ! ! D54 D(21,13,18,22) -178.2504 -DE/DX = 0.0 ! ! D55 D(11,13,21,20) 179.1758 -DE/DX = 0.0 ! ! D56 D(18,13,21,20) 0.4409 -DE/DX = 0.0 ! ! D57 D(9,14,17,7) 0.9047 -DE/DX = 0.0 ! ! D58 D(12,14,17,7) 179.6031 -DE/DX = 0.0 ! ! D59 D(13,18,19,20) -0.4759 -DE/DX = 0.0 ! ! D60 D(13,18,19,23) -179.4974 -DE/DX = 0.0 ! ! D61 D(22,18,19,20) 177.6748 -DE/DX = 0.0 ! ! D62 D(22,18,19,23) -1.3467 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) 0.8046 -DE/DX = 0.0 ! ! D64 D(18,19,20,26) -179.0346 -DE/DX = 0.0 ! ! D65 D(23,19,20,21) 179.8297 -DE/DX = 0.0 ! ! D66 D(23,19,20,26) -0.0095 -DE/DX = 0.0 ! ! D67 D(19,20,21,13) -0.716 -DE/DX = 0.0 ! ! D68 D(26,20,21,13) 179.1388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.248877 -0.299812 0.503764 2 6 0 -5.908297 -1.434669 -0.180697 3 16 0 -4.850572 0.629780 0.937082 4 6 0 -3.776439 -0.523430 0.162201 5 6 0 -4.504793 -1.560922 -0.380735 6 1 0 -6.635167 -2.152327 -0.545544 7 6 0 -2.335863 -0.355258 0.161287 8 6 0 -1.382132 -1.350889 0.137627 9 6 0 -0.065484 -0.825326 0.119585 10 16 0 1.535598 -1.517366 0.104066 11 6 0 2.270825 0.095881 0.099845 12 6 0 1.317058 1.091486 0.123596 13 6 0 3.711375 0.264113 0.098836 14 6 0 0.000429 0.565922 0.141627 15 1 0 -1.632014 -2.404857 0.164638 16 1 0 -4.042845 -2.372521 -0.932058 17 16 0 -1.600674 1.257975 0.157057 18 6 0 4.439599 1.302624 0.640038 19 6 0 5.843121 1.176140 0.440408 20 6 0 6.183929 0.039838 -0.241537 21 16 0 4.785711 -0.890299 -0.673966 22 1 0 3.977567 2.115275 1.189739 23 1 0 6.569862 1.894559 0.804014 24 1 0 1.566852 2.145476 0.096675 25 1 0 -7.235048 0.049702 0.778198 26 1 0 7.170174 -0.310244 -0.514977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368350 0.000000 3 S 1.734117 2.574910 0.000000 4 C 2.505916 2.343663 1.756160 0.000000 5 C 2.326921 1.423299 2.579802 1.379010 0.000000 6 H 2.163811 1.084659 3.622579 3.365491 2.217074 7 C 3.928364 3.747582 2.809968 1.450359 2.540014 8 C 4.992396 4.538119 4.073359 2.533377 3.172353 9 C 6.217564 5.882171 5.067810 3.723459 4.527569 10 S 7.889249 7.449799 6.788765 5.404538 6.059971 11 C 8.538445 8.325823 7.190293 6.079213 6.991777 12 C 7.702182 7.660275 6.238156 5.343515 6.417442 13 C 9.984418 9.772518 8.610651 7.529383 8.430075 14 C 6.319372 6.246543 4.916201 3.930883 5.009326 15 H 5.085434 4.398536 4.490524 2.852777 3.043439 16 H 3.350265 2.219013 3.627660 2.165066 1.084456 17 S 4.914540 5.091172 3.400722 2.812007 4.082806 18 C 10.808788 10.735238 9.319240 8.430070 9.446905 19 C 12.181907 12.053959 10.719154 9.772506 10.735228 20 C 12.459755 12.181946 11.112938 9.984448 10.808820 21 S 11.112959 10.719210 9.887572 8.610702 9.319291 22 H 10.530117 10.592946 8.955812 8.254890 9.377166 23 H 13.008669 12.952138 11.491026 10.644460 11.661559 24 H 8.199438 8.292903 6.647327 5.973116 7.129529 25 H 1.081669 2.209775 2.459158 3.559481 3.375133 26 H 13.457669 13.130974 12.144565 10.969610 11.742532 6 7 8 9 10 6 H 0.000000 7 C 4.713076 0.000000 8 C 5.357555 1.378928 0.000000 9 C 6.735285 2.318905 1.417782 0.000000 10 S 8.221105 4.042522 2.922669 1.744312 0.000000 11 C 9.208021 4.629133 3.929207 2.511444 1.772891 12 C 8.614404 3.929163 3.640195 2.363388 2.618062 13 C 10.644498 6.079195 5.343553 3.930900 2.812064 14 C 7.203625 2.511418 2.363399 1.392982 2.588097 15 H 5.059612 2.167088 1.083521 2.225076 3.290148 16 H 2.630211 2.859814 3.044232 4.395357 5.737933 17 S 6.121269 1.772863 2.618073 2.588117 4.188260 18 C 11.661592 6.991757 6.417640 5.009473 4.083238 19 C 12.952161 8.325795 7.660407 6.246632 5.091450 20 C 13.008737 8.538455 7.702153 6.319342 4.914398 21 S 11.491112 7.190322 6.238038 4.916100 3.400262 22 H 11.569518 6.857160 6.468972 5.112594 4.509765 23 H 13.877009 9.207970 8.614593 7.203751 6.121680 24 H 9.282062 4.635627 4.574140 3.389795 3.662984 25 H 2.638386 4.954451 6.052157 7.252730 8.935009 26 H 13.927729 9.530168 8.640068 7.281670 5.795585 11 12 13 14 15 11 C 0.000000 12 C 1.378936 0.000000 13 C 1.450341 2.533360 0.000000 14 C 2.318918 1.417764 3.723445 0.000000 15 H 4.635734 4.574179 5.973235 3.389826 0.000000 16 H 6.857132 6.468563 8.254848 5.112270 2.648754 17 S 4.042553 2.922669 5.404536 1.744335 3.662973 18 C 2.540004 3.171995 1.379027 4.527403 7.129930 19 C 3.747565 4.537927 2.343673 5.882065 8.293204 20 C 3.928367 4.992566 2.505928 6.217657 8.199419 21 S 2.809980 4.073712 1.756157 5.068007 6.647130 22 H 2.859858 3.043536 2.165116 4.395073 7.276662 23 H 4.713047 5.357223 3.365497 6.735093 9.282485 24 H 2.167124 1.083521 2.852807 2.225016 5.562634 25 H 9.530158 8.640158 10.969580 7.281746 6.147789 26 H 4.954449 6.052403 3.559486 7.252864 9.073466 16 17 18 19 20 16 H 0.000000 17 S 4.508977 0.000000 18 C 9.377102 6.059716 0.000000 19 C 10.592874 7.449635 1.423280 0.000000 20 C 10.530109 7.889409 2.326906 1.368351 0.000000 21 S 8.955836 6.789078 2.579789 2.574901 1.734117 22 H 9.432356 5.737435 1.084456 2.218955 3.350227 23 H 11.569419 8.220793 2.217046 1.084659 2.163819 24 H 7.275940 3.290065 3.042748 4.398209 5.085813 25 H 4.356868 5.795853 11.742499 13.130936 13.457670 26 H 11.408713 8.935250 3.375121 2.209789 1.081668 21 22 23 24 25 21 S 0.000000 22 H 3.627667 0.000000 23 H 3.622575 2.630113 0.000000 24 H 4.491199 2.647120 5.058991 0.000000 25 H 12.144588 11.408711 13.927659 9.073599 0.000000 26 H 2.459147 4.356826 2.638421 6.148324 14.467628 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 6.228290 0.098856 -0.099367 2 6 0 5.904208 -1.185562 0.243596 3 16 0 4.813938 1.072977 -0.339909 4 6 0 3.754499 -0.272453 0.049323 5 6 0 4.499661 -1.397310 0.334103 6 1 0 6.642790 -1.954933 0.441205 7 6 0 2.309664 -0.148557 0.023943 8 6 0 1.394682 -1.139491 -0.262936 9 6 0 0.059172 -0.672443 -0.171373 10 16 0 -1.513485 -1.385679 -0.417688 11 6 0 -2.309675 0.148602 -0.023727 12 6 0 -1.394652 1.139536 0.263058 13 6 0 -3.754491 0.272533 -0.048999 14 6 0 -0.059161 0.672485 0.171505 15 1 0 1.685727 -2.141498 -0.554986 16 1 0 4.047357 -2.338035 0.628218 17 16 0 1.513511 1.385709 0.417911 18 6 0 -4.499632 1.397914 -0.331834 19 6 0 -5.904170 1.186052 -0.241781 20 6 0 -6.228324 -0.099098 0.098366 21 16 0 -4.814002 -1.073510 0.337904 22 1 0 -4.047350 2.339224 -0.624105 23 1 0 -6.642703 1.955830 -0.437988 24 1 0 -1.685608 2.141592 0.555032 25 1 0 7.210579 0.534534 -0.223059 26 1 0 -7.210624 -0.535061 0.220946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3409604 0.1085655 0.1015288 ********************************************************************** 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 -- -88.91336 -88.91336 -88.91179 -88.91179 -10.23719 Alpha occ. eigenvalues -- -10.23719 -10.23207 -10.23206 -10.22529 -10.22473 Alpha occ. eigenvalues -- -10.21895 -10.21895 -10.20712 -10.20711 -10.19843 Alpha occ. eigenvalues -- -10.19843 -10.19790 -10.19790 -7.97389 -7.97387 Alpha occ. eigenvalues -- -7.97289 -7.97289 -5.93828 -5.93828 -5.93699 Alpha occ. eigenvalues -- -5.93699 -5.93473 -5.93473 -5.93329 -5.93329 Alpha occ. eigenvalues -- -5.93015 -5.93015 -5.92982 -5.92982 -0.91200 Alpha occ. eigenvalues -- -0.88849 -0.88064 -0.84353 -0.76869 -0.76686 Alpha occ. eigenvalues -- -0.73950 -0.73771 -0.73359 -0.70829 -0.68375 Alpha occ. eigenvalues -- -0.62032 -0.58147 -0.56996 -0.56408 -0.54099 Alpha occ. eigenvalues -- -0.53316 -0.52593 -0.51495 -0.49845 -0.46955 Alpha occ. eigenvalues -- -0.43238 -0.42756 -0.41957 -0.40606 -0.40293 Alpha occ. eigenvalues -- -0.39836 -0.39537 -0.39127 -0.38735 -0.38059 Alpha occ. eigenvalues -- -0.37132 -0.36371 -0.35059 -0.34440 -0.33690 Alpha occ. eigenvalues -- -0.33260 -0.28756 -0.27101 -0.25598 -0.25560 Alpha occ. eigenvalues -- -0.23358 -0.23280 -0.19101 Alpha virt. eigenvalues -- -0.06097 -0.02623 -0.00201 -0.00149 0.01962 Alpha virt. eigenvalues -- 0.03589 0.04532 0.04877 0.05496 0.06024 Alpha virt. eigenvalues -- 0.07817 0.09331 0.10223 0.10577 0.11383 Alpha virt. eigenvalues -- 0.12021 0.12570 0.12791 0.14442 0.16628 Alpha virt. eigenvalues -- 0.16742 0.18228 0.18642 0.19971 0.20608 Alpha virt. eigenvalues -- 0.22846 0.23025 0.24875 0.26658 0.27841 Alpha virt. eigenvalues -- 0.29004 0.29760 0.30968 0.31713 0.32643 Alpha virt. eigenvalues -- 0.33903 0.34324 0.35361 0.36500 0.37560 Alpha virt. eigenvalues -- 0.38662 0.39485 0.39972 0.40793 0.43282 Alpha virt. eigenvalues -- 0.43506 0.44031 0.44045 0.46132 0.46802 Alpha virt. eigenvalues -- 0.47012 0.49467 0.50157 0.50803 0.53435 Alpha virt. eigenvalues -- 0.54173 0.54811 0.55133 0.56603 0.57055 Alpha virt. eigenvalues -- 0.57219 0.57954 0.59048 0.59665 0.60696 Alpha virt. eigenvalues -- 0.60803 0.61592 0.62141 0.63065 0.63700 Alpha virt. eigenvalues -- 0.63976 0.64900 0.65579 0.66924 0.67168 Alpha virt. eigenvalues -- 0.69013 0.73472 0.76107 0.76851 0.77077 Alpha virt. eigenvalues -- 0.79098 0.79729 0.79879 0.80595 0.81189 Alpha virt. eigenvalues -- 0.81745 0.82486 0.83150 0.83381 0.83932 Alpha virt. eigenvalues -- 0.84486 0.84951 0.85036 0.87990 0.88299 Alpha virt. eigenvalues -- 0.88617 0.88827 0.89474 0.90974 0.92435 Alpha virt. eigenvalues -- 0.93021 0.93463 0.94206 0.94692 0.96960 Alpha virt. eigenvalues -- 0.97808 1.00014 1.00095 1.01393 1.01645 Alpha virt. eigenvalues -- 1.01767 1.02014 1.03108 1.03279 1.05576 Alpha virt. eigenvalues -- 1.06424 1.07869 1.08025 1.13568 1.13604 Alpha virt. eigenvalues -- 1.15160 1.15670 1.17634 1.18555 1.21410 Alpha virt. eigenvalues -- 1.21754 1.27325 1.31138 1.33479 1.34562 Alpha virt. eigenvalues -- 1.35303 1.38325 1.38365 1.43054 1.44202 Alpha virt. eigenvalues -- 1.44601 1.45398 1.46097 1.46590 1.47551 Alpha virt. eigenvalues -- 1.48665 1.54785 1.57145 1.57669 1.58961 Alpha virt. eigenvalues -- 1.60499 1.62254 1.68072 1.70071 1.74384 Alpha virt. eigenvalues -- 1.76879 1.78867 1.79183 1.84949 1.85341 Alpha virt. eigenvalues -- 1.86078 1.88070 1.90334 1.92405 1.95104 Alpha virt. eigenvalues -- 1.95458 1.97435 1.99032 1.99903 2.04906 Alpha virt. eigenvalues -- 2.09866 2.13896 2.14735 2.15891 2.15974 Alpha virt. eigenvalues -- 2.17401 2.18252 2.18946 2.22977 2.23654 Alpha virt. eigenvalues -- 2.23674 2.24423 2.25738 2.25843 2.26229 Alpha virt. eigenvalues -- 2.33361 2.36893 2.37376 2.37636 2.37915 Alpha virt. eigenvalues -- 2.41538 2.44540 2.46302 2.50635 2.50916 Alpha virt. eigenvalues -- 2.59112 2.59952 2.62276 2.62772 2.63341 Alpha virt. eigenvalues -- 2.72861 2.80273 2.83999 2.86355 2.86567 Alpha virt. eigenvalues -- 2.94785 2.96490 3.00535 3.04113 3.10813 Alpha virt. eigenvalues -- 3.16770 3.90893 3.91581 3.97403 3.98022 Alpha virt. eigenvalues -- 4.07626 4.07881 4.10710 4.10746 4.12436 Alpha virt. eigenvalues -- 4.13990 4.15954 4.26126 4.31647 4.39612 Alpha virt. eigenvalues -- 4.41667 4.49072 4.55146 4.56434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234429 0.584565 0.311843 -0.052361 -0.055734 -0.049022 2 C 0.584565 4.819803 -0.081054 -0.029759 0.507216 0.360537 3 S 0.311843 -0.081054 15.344023 0.314632 -0.091458 0.006750 4 C -0.052361 -0.029759 0.314632 5.138674 0.567084 0.004936 5 C -0.055734 0.507216 -0.091458 0.567084 4.890933 -0.036849 6 H -0.049022 0.360537 0.006750 0.004936 -0.036849 0.574209 7 C 0.004072 0.006635 -0.053210 0.358982 -0.035196 -0.000167 8 C -0.000017 0.000229 0.003247 -0.035881 -0.010623 -0.000001 9 C 0.000000 -0.000004 -0.000116 0.006313 0.000333 0.000000 10 S 0.000000 0.000000 0.000002 -0.000084 -0.000002 0.000000 11 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000002 -0.000107 0.000001 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 -0.000074 0.003164 -0.000003 0.000000 15 H 0.000001 -0.000013 -0.000037 -0.005731 0.002956 0.000000 16 H 0.006311 -0.042607 0.007259 -0.049599 0.361730 -0.002315 17 S -0.000123 -0.000149 0.006514 -0.047179 0.003345 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 0.357539 -0.022613 -0.034972 0.001962 0.004516 -0.003350 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004072 -0.000017 0.000000 0.000000 0.000000 0.000000 2 C 0.006635 0.000229 -0.000004 0.000000 0.000000 0.000000 3 S -0.053210 0.003247 -0.000116 0.000002 0.000000 0.000002 4 C 0.358982 -0.035881 0.006313 -0.000084 0.000001 -0.000107 5 C -0.035196 -0.010623 0.000333 -0.000002 0.000000 0.000001 6 H -0.000167 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 5.139855 0.546095 -0.029622 0.004598 -0.000094 0.001749 8 C 0.546095 5.008395 0.438153 -0.047913 0.001748 0.011073 9 C -0.029622 0.438153 5.080363 0.290932 -0.033213 -0.052001 10 S 0.004598 -0.047913 0.290932 15.391348 0.300888 -0.092238 11 C -0.000094 0.001748 -0.033213 0.300888 5.139782 0.546027 12 C 0.001749 0.011073 -0.052001 -0.092238 0.546027 5.008500 13 C 0.000001 -0.000107 0.003164 -0.047182 0.359056 -0.035881 14 C -0.033213 -0.052000 0.532676 -0.080608 -0.029603 0.438181 15 H -0.044668 0.360055 -0.037663 -0.000547 0.000029 -0.000163 16 H -0.007466 0.003182 0.000017 -0.000001 0.000000 0.000000 17 S 0.300873 -0.092224 -0.080606 0.008566 0.004597 -0.047917 18 C 0.000000 0.000001 -0.000003 0.003351 -0.035201 -0.010647 19 C 0.000000 0.000000 0.000000 -0.000149 0.006635 0.000229 20 C 0.000000 0.000000 0.000000 -0.000123 0.004072 -0.000017 21 S 0.000000 0.000002 -0.000073 0.006512 -0.053215 0.003253 22 H 0.000000 0.000000 -0.000001 -0.000048 -0.007479 0.003185 23 H 0.000000 0.000000 0.000000 0.000002 -0.000167 -0.000001 24 H 0.000029 -0.000163 0.004866 0.006023 -0.044658 0.360046 25 H -0.000080 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000004 -0.000080 0.000001 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.006311 -0.000123 0.000000 2 C 0.000000 0.000000 -0.000013 -0.042607 -0.000149 0.000000 3 S 0.000000 -0.000074 -0.000037 0.007259 0.006514 0.000000 4 C 0.000000 0.003164 -0.005731 -0.049599 -0.047179 0.000000 5 C 0.000000 -0.000003 0.002956 0.361730 0.003345 0.000000 6 H 0.000000 0.000000 0.000000 -0.002315 0.000002 0.000000 7 C 0.000001 -0.033213 -0.044668 -0.007466 0.300873 0.000000 8 C -0.000107 -0.052000 0.360055 0.003182 -0.092224 0.000001 9 C 0.003164 0.532676 -0.037663 0.000017 -0.080606 -0.000003 10 S -0.047182 -0.080608 -0.000547 -0.000001 0.008566 0.003351 11 C 0.359056 -0.029603 0.000029 0.000000 0.004597 -0.035201 12 C -0.035881 0.438181 -0.000163 0.000000 -0.047917 -0.010647 13 C 5.138571 0.006313 0.000001 0.000000 -0.000084 0.567034 14 C 0.006313 5.080312 0.004865 -0.000001 0.290935 0.000334 15 H 0.000001 0.004865 0.557579 0.001407 0.006024 0.000000 16 H 0.000000 -0.000001 0.001407 0.578687 -0.000048 0.000000 17 S -0.000084 0.290935 0.006024 -0.000048 15.391348 -0.000002 18 C 0.567034 0.000334 0.000000 0.000000 -0.000002 4.891036 19 C -0.029740 -0.000004 0.000000 0.000000 0.000000 0.507228 20 C -0.052363 0.000000 0.000000 0.000000 0.000000 -0.055730 21 S 0.314642 -0.000116 0.000000 0.000000 0.000002 -0.091473 22 H -0.049589 0.000018 0.000000 0.000000 -0.000001 0.361723 23 H 0.004936 0.000000 0.000000 0.000000 0.000000 -0.036850 24 H -0.005742 -0.037667 0.000001 0.000000 -0.000547 0.002958 25 H 0.000000 0.000000 0.000000 -0.000107 0.000004 0.000000 26 H 0.001962 0.000000 0.000000 0.000000 0.000000 0.004516 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 0.000029 8 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000163 9 C 0.000000 0.000000 -0.000073 -0.000001 0.000000 0.004866 10 S -0.000149 -0.000123 0.006512 -0.000048 0.000002 0.006023 11 C 0.006635 0.004072 -0.053215 -0.007479 -0.000167 -0.044658 12 C 0.000229 -0.000017 0.003253 0.003185 -0.000001 0.360046 13 C -0.029740 -0.052363 0.314642 -0.049589 0.004936 -0.005742 14 C -0.000004 0.000000 -0.000116 0.000018 0.000000 -0.037667 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 -0.000001 0.000000 -0.000547 18 C 0.507228 -0.055730 -0.091473 0.361723 -0.036850 0.002958 19 C 4.819775 0.584552 -0.081049 -0.042614 0.360539 -0.000013 20 C 0.584552 5.234457 0.311836 0.006311 -0.049020 0.000001 21 S -0.081049 0.311836 15.344035 0.007259 0.006750 -0.000037 22 H -0.042614 0.006311 0.007259 0.578715 -0.002315 0.001413 23 H 0.360539 -0.049020 0.006750 -0.002315 0.574206 0.000000 24 H -0.000013 0.000001 -0.000037 0.001413 0.000000 0.557601 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.022608 0.357540 -0.034972 -0.000107 -0.003349 0.000000 25 26 1 C 0.357539 0.000000 2 C -0.022613 0.000000 3 S -0.034972 0.000000 4 C 0.001962 0.000000 5 C 0.004516 0.000000 6 H -0.003350 0.000000 7 C -0.000080 0.000000 8 C 0.000001 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000004 11 C 0.000000 -0.000080 12 C 0.000000 0.000001 13 C 0.000000 0.001962 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000107 0.000000 17 S 0.000004 0.000000 18 C 0.000000 0.004516 19 C 0.000000 -0.022608 20 C 0.000000 0.357540 21 S 0.000000 -0.034972 22 H 0.000000 -0.000107 23 H 0.000000 -0.003349 24 H 0.000000 0.000000 25 H 0.521629 0.000000 26 H 0.000000 0.521622 Mulliken charges: 1 1 C -0.341501 2 C -0.102786 3 S 0.266651 4 C -0.175046 5 C -0.108248 6 H 0.145268 7 C -0.159170 8 C -0.133252 9 C -0.123513 10 S 0.256671 11 C -0.159127 12 C -0.133274 13 C -0.174992 14 C -0.123508 15 H 0.155903 16 H 0.143551 17 S 0.256671 18 C -0.108274 19 C -0.102782 20 C -0.341516 21 S 0.266643 22 H 0.143531 23 H 0.145268 24 H 0.155888 25 H 0.175472 26 H 0.175473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.166030 2 C 0.042482 3 S 0.266651 4 C -0.175046 5 C 0.035303 7 C -0.159170 8 C 0.022652 9 C -0.123513 10 S 0.256671 11 C -0.159127 12 C 0.022614 13 C -0.174992 14 C -0.123508 17 S 0.256671 18 C 0.035257 19 C 0.042486 20 C -0.166043 21 S 0.266643 Electronic spatial extent (au): = 9670.7649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.0012 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1785 YY= -122.2637 ZZ= -136.9554 XY= -8.7519 XZ= 0.4930 YZ= -0.9981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.6207 YY= -1.4645 ZZ= -16.1562 XY= -8.7519 XZ= 0.4930 YZ= -0.9981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0038 YYY= 0.0135 ZZZ= -0.0023 XYY= -0.0269 XXY= -0.0010 XXZ= 0.0010 XZZ= 0.0288 YZZ= -0.0091 YYZ= 0.0136 XYZ= -0.0465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10022.2492 YYYY= -1002.6156 ZZZZ= -231.7441 XXXY= -42.4830 XXXZ= -9.9903 YYYX= -64.6553 YYYZ= -3.4790 ZZZX= -6.7962 ZZZY= 0.1164 XXYY= -2045.7777 XXZZ= -2205.9286 YYZZ= -218.3834 XXYZ= -78.9131 YYXZ= 15.7074 ZZXY= 9.8356 N-N= 1.604869702819D+03 E-N=-8.240070718102D+03 KE= 2.120531313595D+03 1\1\GINC-DYN-191-227\FOpt\RB3LYP\6-31G(d)\C14H8S4\JOHN\21-Sep-2015\0\\ #n B3LYP/6-31G(d) Opt\\DTT monomer aligned, aligned, second run\\0,1\C ,-6.2488769945,-0.2998123189,0.5037635904\C,-5.908297459,-1.4346691313 ,-0.1806971597\S,-4.8505724153,0.6297801966,0.9370821264\C,-3.77643943 46,-0.5234298772,0.1622007425\C,-4.5047932337,-1.5609219409,-0.3807346 432\H,-6.6351671652,-2.1523270866,-0.5455436444\C,-2.3358631654,-0.355 258222,0.1612869263\C,-1.3821323927,-1.3508888708,0.1376273444\C,-0.06 54843317,-0.825325551,0.1195846577\S,1.535597954,-1.5173664445,0.10406 5899\C,2.2708245235,0.0958810686,0.0998446741\C,1.317057725,1.09148563 63,0.1235962377\C,3.7113750669,0.2641132807,0.0988362702\C,0.000428530 4,0.565921731,0.1416269926\H,-1.6320137559,-2.4048565813,0.1646380556\ H,-4.0428453473,-2.3725209093,-0.9320575074\S,-1.6006735571,1.25797460 91,0.1570565657\C,4.4395987841,1.3026240719,0.6400384678\C,5.843120884 ,1.1761403832,0.4404080755\C,6.183928757,0.0398375545,-0.2415370142\S, 4.7857108243,-0.890298908,-0.6739662685\H,3.9775668396,2.115274527,1.1 897391661\H,6.5698616241,1.8945585905,0.8040137568\H,1.5668521764,2.14 5476444,0.0966754046\H,-7.2350480092,0.0497018727,0.778197925\H,7.1701 735724,-0.3102441242,-0.5149766411\\Version=EM64M-G09RevD.01\State=1-A \HF=-2131.0295921\RMSD=3.791e-09\RMSF=1.544e-05\Dipole=-0.000125,0.000 2239,-0.0004199\Quadrupole=12.7220891,-1.733047,-10.9890421,6.8842835, 0.9871009,3.2239707\PG=C01 [X(C14H8S4)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 27 minutes 17.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 21 17:42:40 2015.