Entering Link 1 = C:\G09W\l1.exe PID= 10792. 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: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19947 -1.64341 1.45777 C 1.0456 -1.52537 0.46147 C 1.86051 -0.40841 0.1108 C 1.34355 0.87271 0.6625 C 0.20614 0.78857 1.58322 C -0.27901 -0.3903 2.02975 H 3.26409 -1.38983 -1.1666 H -0.28496 -2.56131 1.78736 H 1.4108 -2.45377 0.02051 C 2.88472 -0.46504 -0.75679 C 1.81903 2.07124 0.28482 H -0.1422 1.7319 2.00476 H -1.08443 -0.4493 2.76154 H 2.60969 2.20116 -0.43925 S -0.86989 0.82989 0.10357 O -0.59021 2.20247 -0.03173 O -0.23953 -0.51074 -0.3331 H 3.41373 0.40431 -1.11866 H 1.45379 3.00675 0.68102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3124 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4264 estimate D2E/DX2 ! ! R5 R(2,9) 1.0908 estimate D2E/DX2 ! ! R6 R(2,17) 1.82 estimate D2E/DX2 ! ! R7 R(3,4) 1.4876 estimate D2E/DX2 ! ! R8 R(3,10) 1.3435 estimate D2E/DX2 ! ! R9 R(4,5) 1.4658 estimate D2E/DX2 ! ! R10 R(4,11) 1.3436 estimate D2E/DX2 ! ! R11 R(5,6) 1.3507 estimate D2E/DX2 ! ! R12 R(5,12) 1.0904 estimate D2E/DX2 ! ! R13 R(5,15) 1.83 estimate D2E/DX2 ! ! R14 R(6,13) 1.0898 estimate D2E/DX2 ! ! R15 R(7,10) 1.0803 estimate D2E/DX2 ! ! R16 R(10,18) 1.0801 estimate D2E/DX2 ! ! R17 R(11,14) 1.08 estimate D2E/DX2 ! ! R18 R(11,19) 1.0796 estimate D2E/DX2 ! ! R19 R(15,16) 1.4073 estimate D2E/DX2 ! ! R20 R(15,17) 1.5444 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.5956 estimate D2E/DX2 ! ! A2 A(2,1,8) 126.3253 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3656 estimate D2E/DX2 ! ! A4 A(1,2,3) 128.7096 estimate D2E/DX2 ! ! A5 A(1,2,9) 116.4999 estimate D2E/DX2 ! ! A6 A(1,2,17) 85.7746 estimate D2E/DX2 ! ! A7 A(3,2,9) 112.0759 estimate D2E/DX2 ! ! A8 A(3,2,17) 81.9249 estimate D2E/DX2 ! ! A9 A(9,2,17) 122.3052 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6225 estimate D2E/DX2 ! ! A11 A(2,3,10) 124.145 estimate D2E/DX2 ! ! A12 A(4,3,10) 122.7341 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.949 estimate D2E/DX2 ! ! A14 A(3,4,11) 122.7515 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1582 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.4429 estimate D2E/DX2 ! ! A17 A(4,5,12) 116.1726 estimate D2E/DX2 ! ! A18 A(4,5,15) 86.9669 estimate D2E/DX2 ! ! A19 A(6,5,12) 120.8321 estimate D2E/DX2 ! ! A20 A(6,5,15) 94.3478 estimate D2E/DX2 ! ! A21 A(12,5,15) 96.0393 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.1644 estimate D2E/DX2 ! ! A23 A(1,6,13) 117.3459 estimate D2E/DX2 ! ! A24 A(5,6,13) 122.3216 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.2822 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.7678 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.9499 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.7022 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.3735 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9227 estimate D2E/DX2 ! ! A31 A(5,15,16) 89.0205 estimate D2E/DX2 ! ! A32 A(5,15,17) 88.2247 estimate D2E/DX2 ! ! A33 A(16,15,17) 137.5887 estimate D2E/DX2 ! ! A34 A(2,17,15) 130.4423 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 20.4962 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8257 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -55.634 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -169.4965 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -9.8184 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 114.3733 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -3.7326 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 171.6636 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -174.6755 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.7207 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -21.8192 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 166.1054 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 177.7774 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 5.7019 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 56.1129 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -115.9626 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 62.3781 estimate D2E/DX2 ! ! D18 D(3,2,17,15) -67.7007 estimate D2E/DX2 ! ! D19 D(9,2,17,15) -178.7644 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 6.8118 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -168.8671 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 179.0159 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 3.337 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -8.3947 estimate D2E/DX2 ! ! D25 D(2,3,10,18) 171.5227 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.6931 estimate D2E/DX2 ! ! D27 D(4,3,10,18) 0.2242 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 6.5818 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 178.1144 estimate D2E/DX2 ! ! D30 D(3,4,5,15) -86.6442 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -177.621 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -6.0885 estimate D2E/DX2 ! ! D33 D(11,4,5,15) 89.1529 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -0.265 estimate D2E/DX2 ! ! D35 D(3,4,11,19) -179.7787 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -175.8099 estimate D2E/DX2 ! ! D37 D(5,4,11,19) 4.6764 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -8.7077 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 176.1319 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -179.8547 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 4.9849 estimate D2E/DX2 ! ! D42 D(15,5,6,1) 80.4586 estimate D2E/DX2 ! ! D43 D(15,5,6,13) -94.7018 estimate D2E/DX2 ! ! D44 D(4,5,15,16) -74.222 estimate D2E/DX2 ! ! D45 D(4,5,15,17) 63.4511 estimate D2E/DX2 ! ! D46 D(6,5,15,16) 163.4523 estimate D2E/DX2 ! ! D47 D(6,5,15,17) -58.8746 estimate D2E/DX2 ! ! D48 D(12,5,15,16) 41.7897 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 179.4628 estimate D2E/DX2 ! ! D50 D(5,15,17,2) -0.3495 estimate D2E/DX2 ! ! D51 D(16,15,17,2) 86.2516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199472 -1.643408 1.457771 2 6 0 1.045603 -1.525368 0.461473 3 6 0 1.860512 -0.408409 0.110798 4 6 0 1.343548 0.872706 0.662504 5 6 0 0.206135 0.788569 1.583218 6 6 0 -0.279009 -0.390297 2.029745 7 1 0 3.264090 -1.389833 -1.166599 8 1 0 -0.284955 -2.561306 1.787360 9 1 0 1.410801 -2.453768 0.020509 10 6 0 2.884721 -0.465040 -0.756790 11 6 0 1.819029 2.071242 0.284816 12 1 0 -0.142199 1.731904 2.004757 13 1 0 -1.084431 -0.449297 2.761542 14 1 0 2.609693 2.201162 -0.439248 15 16 0 -0.869886 0.829893 0.103566 16 8 0 -0.590208 2.202474 -0.031732 17 8 0 -0.239533 -0.510735 -0.333101 18 1 0 3.413730 0.404308 -1.118659 19 1 0 1.453793 3.006750 0.681020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312433 0.000000 3 C 2.469537 1.426410 0.000000 4 C 2.876141 2.424859 1.487578 0.000000 5 C 2.435220 2.705055 2.517487 1.465777 0.000000 6 C 1.458213 2.345732 2.874063 2.469254 1.350732 7 H 4.042710 2.755117 2.136578 3.486141 4.653818 8 H 1.088961 2.145118 3.471146 3.963554 3.391830 9 H 2.046881 1.090755 2.096160 3.388526 3.795528 10 C 3.674696 2.447614 1.343473 2.485794 3.771206 11 C 4.218698 3.683069 2.486096 1.343584 2.435677 12 H 3.436374 3.795052 3.489824 2.178832 1.090373 13 H 2.184978 3.314407 3.962424 3.471129 2.141570 14 H 4.918187 4.140616 2.770141 2.140508 3.444253 15 S 3.015728 3.056869 2.998085 2.283316 1.830000 16 O 4.199169 4.100724 3.583721 2.447378 2.289400 17 O 2.163999 1.820000 2.148884 2.326216 2.357772 18 H 4.600281 3.439257 2.141158 2.770847 4.211468 19 H 4.878589 4.555756 3.486242 2.136970 2.700173 6 7 8 9 10 6 C 0.000000 7 H 4.875371 0.000000 8 H 2.184506 4.763816 0.000000 9 H 3.339221 2.444558 2.451309 0.000000 10 C 4.216581 1.080327 4.573169 2.594547 0.000000 11 C 3.675012 4.021672 5.305176 4.551068 2.941661 12 H 2.126754 5.604065 4.301081 4.885581 4.649188 13 H 1.089822 5.935026 2.459426 4.213947 5.304062 14 H 4.599585 3.721897 6.001489 4.828777 2.699094 15 S 2.355454 4.861096 3.831127 3.998857 4.063759 16 O 3.327010 5.389639 5.108412 5.068270 4.440323 17 O 2.366242 3.707142 2.950128 2.573716 3.153183 18 H 4.917333 1.801009 5.560583 3.671243 1.080077 19 H 4.044946 5.101060 5.937212 5.500489 4.020967 11 12 13 14 15 11 C 0.000000 12 H 2.630544 0.000000 13 H 4.573551 2.493625 0.000000 14 H 1.079953 3.710293 5.560265 0.000000 15 S 2.967164 2.226585 2.957565 3.779219 0.000000 16 O 2.433485 2.137624 3.883108 3.225746 1.407304 17 O 3.359480 3.241063 3.208495 3.934938 1.544444 18 H 2.700274 4.915574 6.001504 2.082489 4.474854 19 H 1.079606 2.434071 4.766069 1.800021 3.235992 16 17 18 19 16 O 0.000000 17 O 2.752327 0.000000 18 H 4.521762 3.847172 0.000000 19 H 2.309289 4.033422 3.721949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 1.032253 -1.884015 0.397515 2 6 0 1.645401 -0.868270 -0.163549 3 6 0 1.451707 0.526591 0.063370 4 6 0 0.118136 0.831488 0.647761 5 6 0 -0.712171 -0.310974 1.040028 6 6 0 -0.257003 -1.582311 1.008400 7 1 0 3.266395 1.271577 -0.783311 8 1 0 1.314905 -2.932569 0.317044 9 1 0 2.609919 -1.078038 -0.627715 10 6 0 2.298154 1.483052 -0.353317 11 6 0 -0.365494 2.081445 0.742253 12 1 0 -1.673492 -0.072755 1.496127 13 1 0 -0.854351 -2.423968 1.358401 14 1 0 0.170184 2.958017 0.409132 15 16 0 -1.319442 -0.338050 -0.686062 16 8 0 -2.089938 0.806154 -0.407430 17 8 0 0.122071 -0.659931 -1.137438 18 1 0 2.084605 2.540255 -0.296010 19 1 0 -1.330072 2.314456 1.167512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5930321 1.3189918 0.9541649 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.950675644509 -3.560271674646 0.751194938749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.109358136195 -1.640792660571 -0.309063114734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.743327835669 0.995112267269 0.119751318742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.223244024101 1.571284973796 1.224090644887 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.345807814579 -0.587654925558 1.965368610103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.485664435907 -2.990134397900 1.905599997119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.172591915312 2.402933032624 -1.480243399467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.484811081155 -5.541753112926 0.599126100054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.932031509080 -2.037195963234 -1.186208566432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.342882276158 2.802562404723 -0.667672501876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.690682854436 3.933361672130 1.402655154175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.162441807087 -0.137486093672 2.827269450261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.614489461756 -4.580635425099 2.567006622891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.321601351247 5.589841377518 0.773147818373 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.493383171299 -0.638822621928 -1.296470097527 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.949410139536 1.523411086210 -0.769931765975 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 0.230681079521 -1.247089003145 -2.149446493365 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 3.939333077245 4.800386728148 -0.559378555724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.513471314549 4.373688787521 2.206277882200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 363.3767385926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.142488285785 A.U. after 21 cycles NFock= 20 Conv=0.46D-08 -V/T= 1.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.23904 -1.12941 -1.04270 -1.01896 -0.99998 Alpha occ. eigenvalues -- -0.91971 -0.85546 -0.78413 -0.75398 -0.71987 Alpha occ. eigenvalues -- -0.64642 -0.61767 -0.61035 -0.59203 -0.55801 Alpha occ. eigenvalues -- -0.54551 -0.52924 -0.51811 -0.50246 -0.48813 Alpha occ. eigenvalues -- -0.46357 -0.45768 -0.43308 -0.42706 -0.40341 Alpha occ. eigenvalues -- -0.38280 -0.35704 -0.33214 -0.31812 Alpha virt. eigenvalues -- -0.03871 0.00207 0.01602 0.03925 0.04781 Alpha virt. eigenvalues -- 0.08451 0.11776 0.13013 0.13340 0.15015 Alpha virt. eigenvalues -- 0.16181 0.17061 0.18890 0.19309 0.20439 Alpha virt. eigenvalues -- 0.20904 0.21023 0.21629 0.21949 0.22285 Alpha virt. eigenvalues -- 0.22841 0.23518 0.24373 0.28419 0.28835 Alpha virt. eigenvalues -- 0.29682 0.30387 0.32780 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.23904 -1.12941 -1.04270 -1.01896 -0.99998 1 1 C 1S 0.13283 -0.30908 0.04812 0.38435 0.03043 2 1PX -0.04510 0.01924 0.09836 0.00277 0.09452 3 1PY 0.07098 -0.12221 0.05534 0.06123 0.03968 4 1PZ -0.00415 0.02988 -0.03540 -0.01319 -0.07815 5 2 C 1S 0.13469 -0.35719 0.28449 0.26104 0.22235 6 1PX -0.06848 0.08901 0.04597 -0.02983 0.00509 7 1PY 0.01627 -0.00294 0.10131 -0.15735 0.03450 8 1PZ 0.03063 -0.04849 0.02046 0.06245 -0.03021 9 3 C 1S 0.13984 -0.26185 0.43099 -0.16629 0.14028 10 1PX -0.07229 0.02150 0.06042 0.05282 0.09307 11 1PY -0.03900 0.09147 0.02792 -0.16228 -0.06189 12 1PZ 0.01075 0.00459 -0.02572 -0.00433 -0.07525 13 4 C 1S 0.26796 -0.12459 0.20138 -0.32999 -0.26569 14 1PX -0.06846 -0.07968 0.10206 0.00923 0.11944 15 1PY -0.09103 0.07158 0.08394 -0.12154 -0.02615 16 1PZ -0.03607 0.01590 -0.03302 0.02828 -0.08295 17 5 C 1S 0.37324 -0.12212 -0.12286 0.00012 -0.38447 18 1PX 0.01476 -0.11587 0.02238 -0.00666 -0.01968 19 1PY 0.00337 0.07793 0.11159 -0.15973 0.01443 20 1PZ -0.13470 0.00379 0.02968 0.02986 -0.04065 21 6 C 1S 0.22623 -0.24337 -0.16483 0.25730 -0.27056 22 1PX -0.01484 -0.07409 0.05682 0.07875 0.06682 23 1PY 0.11159 -0.04677 -0.03357 -0.02971 -0.09250 24 1PZ -0.05611 0.05180 0.01792 -0.02898 -0.04082 25 7 H 1S 0.00632 -0.03508 0.12032 -0.05136 0.06112 26 8 H 1S 0.02828 -0.08766 0.01113 0.14587 0.01096 27 9 H 1S 0.02948 -0.11568 0.13389 0.10092 0.10807 28 10 C 1S 0.02807 -0.09619 0.32666 -0.18225 0.12415 29 1PX -0.02378 0.03622 -0.08284 0.06649 -0.00718 30 1PY -0.01812 0.05545 -0.09866 0.00998 -0.05864 31 1PZ 0.00694 -0.01508 0.04124 -0.02708 -0.00223 32 11 C 1S 0.10250 -0.00383 0.16841 -0.31527 -0.24534 33 1PX 0.00032 -0.02648 0.05096 -0.05516 -0.00527 34 1PY -0.07833 0.01154 -0.04671 0.09402 0.08776 35 1PZ -0.01536 -0.00011 -0.01645 0.01741 -0.01703 36 12 H 1S 0.14060 0.00633 -0.03665 -0.00451 -0.17131 37 13 H 1S 0.06196 -0.06864 -0.07205 0.10283 -0.11233 38 14 H 1S 0.02491 -0.00591 0.08101 -0.12929 -0.07710 39 15 S 1S 0.52509 0.22274 -0.15807 -0.04246 0.21737 40 1PX 0.07054 -0.21832 -0.22049 -0.20309 0.09645 41 1PY 0.15043 0.22947 0.15128 0.06282 0.04173 42 1PZ 0.14844 0.01799 0.03168 0.05859 -0.16734 43 1D 0 -0.01889 -0.02747 -0.00474 -0.00468 -0.04477 44 1D+1 -0.00690 -0.01989 0.01203 0.00960 -0.03402 45 1D-1 0.01764 0.02135 0.00602 -0.00244 0.00966 46 1D+2 0.00484 -0.02611 -0.03530 -0.02773 0.02400 47 1D-2 -0.04935 -0.05029 -0.00204 -0.02197 -0.04033 48 16 O 1S 0.34208 0.49591 0.25465 0.25395 0.14713 49 1PX 0.15509 0.11057 0.01754 -0.00472 0.03542 50 1PY -0.16466 -0.17041 -0.03558 -0.07529 -0.05845 51 1PZ -0.00434 -0.04527 -0.01272 -0.02680 -0.07943 52 17 O 1S 0.21377 -0.20828 -0.39344 -0.30432 0.51460 53 1PX -0.09795 -0.05050 0.19271 0.12940 -0.08855 54 1PY 0.05042 0.02184 -0.00216 -0.07137 0.04328 55 1PZ 0.11433 -0.09175 -0.02904 0.00538 0.03313 56 18 H 1S 0.01051 -0.02608 0.11969 -0.09261 0.02706 57 19 H 1S 0.04195 0.01041 0.05066 -0.10732 -0.10663 6 7 8 9 10 O O O O O Eigenvalues -- -0.91971 -0.85546 -0.78413 -0.75398 -0.71987 1 1 C 1S -0.24081 0.30517 -0.00616 -0.23305 -0.15281 2 1PX -0.12113 -0.13950 -0.21583 -0.05828 -0.03758 3 1PY -0.03944 -0.14013 -0.01940 0.09482 0.04521 4 1PZ 0.08628 0.08288 0.13498 -0.01080 0.04853 5 2 C 1S -0.19036 -0.19162 -0.22163 0.10155 0.13366 6 1PX 0.05723 -0.03509 -0.18524 0.00195 0.13513 7 1PY 0.18777 -0.16564 0.16430 0.16256 0.19716 8 1PZ -0.02978 0.02511 0.06867 -0.12760 0.01528 9 3 C 1S 0.21862 -0.10231 0.23094 0.01255 0.16234 10 1PX 0.16879 0.09086 -0.26368 0.07138 0.04802 11 1PY 0.13864 0.24143 0.02516 -0.14125 -0.14771 12 1PZ -0.07006 -0.02488 0.11749 -0.08050 -0.01255 13 4 C 1S -0.20954 -0.09218 0.22086 -0.14010 -0.15313 14 1PX 0.10327 0.00930 0.26701 -0.02580 0.11166 15 1PY -0.16341 0.25316 -0.06569 0.07996 0.14906 16 1PZ -0.02599 -0.00537 -0.09401 0.05113 -0.08901 17 5 C 1S 0.18601 -0.21403 -0.18791 0.09216 -0.17994 18 1PX -0.04077 -0.00346 0.23859 -0.05110 -0.06710 19 1PY -0.20240 -0.14517 -0.04481 -0.17222 -0.23164 20 1PZ 0.01293 0.02958 -0.01302 0.17558 -0.06448 21 6 C 1S 0.22830 0.30252 0.17620 0.18152 0.14159 22 1PX -0.14658 0.09444 0.12461 -0.16094 -0.12771 23 1PY 0.07576 -0.20535 -0.09273 0.04919 -0.08015 24 1PZ 0.04750 -0.02675 -0.00296 0.11755 0.01697 25 7 H 1S 0.18562 0.13162 -0.19094 -0.02185 -0.15784 26 8 H 1S -0.10762 0.18946 -0.02874 -0.16596 -0.10500 27 9 H 1S -0.06548 -0.08384 -0.23445 0.06508 0.10070 28 10 C 1S 0.41984 0.29627 -0.21874 -0.08152 -0.23825 29 1PX -0.02352 0.00508 -0.14718 0.01217 -0.09275 30 1PY -0.06366 0.08164 -0.03753 -0.06129 -0.16033 31 1PZ 0.01676 0.00262 0.06700 -0.02047 0.04672 32 11 C 1S -0.37549 0.29549 -0.15520 0.19315 0.22591 33 1PX 0.00085 0.03186 0.11615 -0.06644 0.00991 34 1PY 0.06685 0.07392 -0.07585 0.11209 0.17669 35 1PZ -0.00530 -0.01334 -0.04209 0.03201 -0.02269 36 12 H 1S 0.07508 -0.09760 -0.20873 0.09761 -0.09791 37 13 H 1S 0.12059 0.19477 0.08413 0.13762 0.14877 38 14 H 1S -0.13676 0.18977 -0.07496 0.11820 0.18937 39 15 S 1S 0.06101 0.03333 -0.13965 -0.33744 0.32464 40 1PX -0.01722 -0.00477 -0.01449 -0.05827 -0.01185 41 1PY -0.06094 -0.01011 0.07623 0.03430 -0.07195 42 1PZ 0.05733 -0.09886 -0.09316 0.01467 -0.06184 43 1D 0 0.01346 -0.02197 -0.03044 -0.00452 -0.00510 44 1D+1 0.00395 -0.01986 0.00209 -0.00526 -0.00623 45 1D-1 -0.01072 0.00037 -0.00389 -0.00313 -0.01444 46 1D+2 0.00288 0.00137 0.00144 -0.00924 0.00587 47 1D-2 0.00013 -0.02531 -0.01543 -0.01366 -0.00264 48 16 O 1S -0.05779 0.10252 0.20630 0.35677 -0.24217 49 1PX -0.02668 -0.00207 -0.04022 -0.10106 0.05711 50 1PY -0.03621 0.00305 0.03678 0.12369 -0.12395 51 1PZ -0.00155 -0.04227 -0.08561 0.04161 -0.07821 52 17 O 1S -0.11711 0.10367 0.04965 0.39893 -0.26533 53 1PX -0.04927 -0.09740 0.04972 0.25749 -0.17888 54 1PY 0.01415 -0.04564 0.04960 -0.03765 0.05550 55 1PZ -0.01332 -0.05060 0.02059 -0.05618 0.02702 56 18 H 1S 0.15818 0.18913 -0.11108 -0.06798 -0.18411 57 19 H 1S -0.16499 0.12570 -0.14859 0.15284 0.11413 11 12 13 14 15 O O O O O Eigenvalues -- -0.64642 -0.61767 -0.61035 -0.59203 -0.55801 1 1 C 1S -0.07153 0.01470 0.09167 0.16555 -0.04745 2 1PX -0.09027 0.23118 -0.16520 0.08580 0.08151 3 1PY 0.35762 0.03800 -0.14162 -0.09858 -0.14727 4 1PZ -0.04345 -0.20013 -0.07796 0.11720 -0.10532 5 2 C 1S -0.00642 0.01934 -0.11433 -0.12511 0.00855 6 1PX -0.25222 -0.04943 -0.27258 0.00578 0.19078 7 1PY -0.02708 -0.27506 0.11860 0.01857 -0.10009 8 1PZ 0.09954 -0.01896 -0.10138 0.21919 -0.12783 9 3 C 1S -0.11860 0.03450 0.12140 0.18831 -0.02621 10 1PX -0.08311 -0.17600 -0.00136 0.17264 -0.05255 11 1PY -0.06754 0.25690 0.01510 0.09868 0.11475 12 1PZ 0.02315 0.10036 -0.15420 0.07578 -0.07114 13 4 C 1S -0.12967 0.00025 -0.15586 -0.15539 -0.00903 14 1PX 0.04727 0.28767 -0.02460 0.06467 -0.01881 15 1PY -0.08977 0.14088 -0.02249 -0.16124 -0.03653 16 1PZ -0.04216 -0.07619 -0.15121 0.10748 -0.21301 17 5 C 1S -0.03552 0.07417 -0.05134 0.17212 -0.03772 18 1PX 0.20037 -0.20212 -0.30738 -0.00069 0.06627 19 1PY -0.16720 -0.22597 0.10945 0.01520 -0.13022 20 1PZ -0.14808 0.08892 -0.18997 0.15456 -0.27549 21 6 C 1S -0.04359 -0.08173 -0.11225 -0.12463 0.00259 22 1PX 0.12747 -0.22314 0.04623 0.17230 -0.16985 23 1PY 0.30619 0.16263 -0.17807 0.23145 0.04141 24 1PZ -0.15037 0.03763 -0.19566 0.00570 -0.09624 25 7 H 1S 0.09536 -0.21740 -0.08204 -0.14346 -0.06992 26 8 H 1S -0.26732 0.03170 0.11217 0.15697 0.08943 27 9 H 1S -0.17466 0.01349 -0.20243 -0.13578 0.17722 28 10 C 1S 0.09854 -0.04767 -0.02240 -0.04230 -0.01877 29 1PX 0.10547 -0.25511 -0.13582 -0.17431 -0.10319 30 1PY 0.21374 0.15034 -0.11017 -0.23406 0.01348 31 1PZ -0.06092 0.12165 -0.00215 0.16144 -0.00134 32 11 C 1S 0.11270 -0.03742 0.01394 0.05254 -0.02544 33 1PX -0.02817 0.27360 -0.11509 -0.16030 -0.04891 34 1PY 0.25748 0.07154 0.12507 0.26248 0.02624 35 1PZ -0.02084 -0.09125 -0.03508 0.10223 -0.12981 36 12 H 1S -0.18816 0.13676 0.12257 0.13829 -0.16335 37 13 H 1S -0.25910 -0.03767 -0.02663 -0.25311 0.01939 38 14 H 1S 0.19259 0.12977 0.04053 0.09248 0.01544 39 15 S 1S 0.02542 0.03361 -0.00050 -0.04062 -0.11716 40 1PX 0.00531 -0.13204 -0.05313 0.06314 0.33178 41 1PY -0.02693 -0.10322 -0.02586 -0.05301 -0.02704 42 1PZ 0.04994 0.04557 0.34012 -0.10576 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0.00000 36 37 38 39 40 36 12 H 1S 0.79654 37 13 H 1S 0.00000 0.86048 38 14 H 1S 0.00000 0.00000 0.84669 39 15 S 1S 0.00000 0.00000 0.00000 1.84868 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78789 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.83046 42 1PZ 0.00000 0.84479 43 1D 0 0.00000 0.00000 0.06917 44 1D+1 0.00000 0.00000 0.00000 0.07164 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04977 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09907 47 1D-2 0.00000 0.16212 48 16 O 1S 0.00000 0.00000 1.86173 49 1PX 0.00000 0.00000 0.00000 1.53139 50 1PY 0.00000 0.00000 0.00000 0.00000 1.59182 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71905 52 17 O 1S 0.00000 1.90859 53 1PX 0.00000 0.00000 1.36554 54 1PY 0.00000 0.00000 0.00000 1.70647 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.69408 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83687 57 19 H 1S 0.00000 0.82836 Gross orbital populations: 1 1 1 C 1S 1.09921 2 1PX 1.02371 3 1PY 1.07662 4 1PZ 1.09049 5 2 C 1S 1.08625 6 1PX 0.93730 7 1PY 0.96743 8 1PZ 0.87104 9 3 C 1S 1.08505 10 1PX 0.94986 11 1PY 0.95625 12 1PZ 0.95587 13 4 C 1S 1.08222 14 1PX 0.96231 15 1PY 0.94091 16 1PZ 1.01889 17 5 C 1S 1.10020 18 1PX 1.11417 19 1PY 1.01699 20 1PZ 1.12773 21 6 C 1S 1.11226 22 1PX 0.98625 23 1PY 1.00465 24 1PZ 0.92112 25 7 H 1S 0.84304 26 8 H 1S 0.83230 27 9 H 1S 0.86935 28 10 C 1S 1.12004 29 1PX 1.08565 30 1PY 1.09908 31 1PZ 1.07221 32 11 C 1S 1.12686 33 1PX 1.10642 34 1PY 1.04001 35 1PZ 1.00707 36 12 H 1S 0.79654 37 13 H 1S 0.86048 38 14 H 1S 0.84669 39 15 S 1S 1.84868 40 1PX 0.78789 41 1PY 0.83046 42 1PZ 0.84479 43 1D 0 0.06917 44 1D+1 0.07164 45 1D-1 0.04977 46 1D+2 0.09907 47 1D-2 0.16212 48 16 O 1S 1.86173 49 1PX 1.53139 50 1PY 1.59182 51 1PZ 1.71905 52 17 O 1S 1.90859 53 1PX 1.36554 54 1PY 1.70647 55 1PZ 1.69408 56 18 H 1S 0.83687 57 19 H 1S 0.82836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290027 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.862018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.004326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.359087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.024282 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843038 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869347 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.376971 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280369 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.796543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860476 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846693 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.763594 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703989 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.674679 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836868 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828363 Mulliken charges: 1 1 C -0.290027 2 C 0.137982 3 C 0.052974 4 C -0.004326 5 C -0.359087 6 C -0.024282 7 H 0.156962 8 H 0.167696 9 H 0.130653 10 C -0.376971 11 C -0.280369 12 H 0.203457 13 H 0.139524 14 H 0.153307 15 S 1.236406 16 O -0.703989 17 O -0.674679 18 H 0.163132 19 H 0.171637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122331 2 C 0.268635 3 C 0.052974 4 C -0.004326 5 C -0.155630 6 C 0.115242 10 C -0.056876 11 C 0.044574 15 S 1.236406 16 O -0.703989 17 O -0.674679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6511 Y= -1.6131 Z= 0.8886 Tot= 1.9533 N-N= 3.633767385926D+02 E-N=-6.542594037260D+02 KE=-3.491690403852D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.239044 -1.095396 2 O -1.129414 -1.021115 3 O -1.042701 -0.982168 4 O -1.018960 -0.982873 5 O -0.999981 -0.936327 6 O -0.919711 -0.924843 7 O -0.855463 -0.862717 8 O -0.784134 -0.777088 9 O -0.753984 -0.693470 10 O -0.719867 -0.696852 11 O -0.646423 -0.640998 12 O -0.617671 -0.579798 13 O -0.610353 -0.549768 14 O -0.592034 -0.581376 15 O -0.558005 -0.474056 16 O -0.545511 -0.501630 17 O -0.529237 -0.487458 18 O -0.518105 -0.451863 19 O -0.502459 -0.502789 20 O -0.488133 -0.493208 21 O -0.463566 -0.454965 22 O -0.457682 -0.381876 23 O -0.433078 -0.351491 24 O -0.427061 -0.432936 25 O -0.403413 -0.317079 26 O -0.382796 -0.332215 27 O -0.357044 -0.330443 28 O -0.332143 -0.297460 29 O -0.318124 -0.324194 30 V -0.038710 -0.258686 31 V 0.002065 -0.235880 32 V 0.016020 -0.152577 33 V 0.039254 -0.267986 34 V 0.047814 -0.182432 35 V 0.084512 -0.218541 36 V 0.117760 -0.070422 37 V 0.130133 -0.223269 38 V 0.133396 -0.221898 39 V 0.150153 -0.215191 40 V 0.161809 -0.212475 41 V 0.170606 -0.218387 42 V 0.188901 -0.253230 43 V 0.193091 -0.229831 44 V 0.204385 -0.237077 45 V 0.209045 -0.210027 46 V 0.210228 -0.235203 47 V 0.216294 -0.183424 48 V 0.219490 -0.240234 49 V 0.222849 -0.230193 50 V 0.228415 -0.241335 51 V 0.235178 -0.252081 52 V 0.243730 -0.256700 53 V 0.284192 -0.078778 54 V 0.288346 -0.133184 55 V 0.296823 -0.111883 56 V 0.303874 -0.118416 57 V 0.327800 -0.056245 Total kinetic energy from orbitals=-3.491690403852D+01 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 -0.080425398 0.024734256 0.120501947 2 6 0.051967959 -0.032586145 -0.060701456 3 6 0.042084443 0.045166355 -0.006428258 4 6 0.074232664 0.016302952 0.006468532 5 6 0.020525209 0.036458812 0.052614833 6 6 0.003745846 -0.107729767 0.059392934 7 1 -0.000805035 0.000655723 -0.000746720 8 1 0.003164283 -0.000089851 -0.001141679 9 1 -0.006049458 -0.009715047 -0.016503294 10 6 0.001888757 -0.003540019 0.002329169 11 6 0.014862614 -0.000454804 0.005189137 12 1 0.011701092 0.013581231 0.030068040 13 1 0.001552939 0.000070489 0.004058909 14 1 0.000212971 -0.000208478 -0.000606491 15 16 -0.058525595 -0.047972480 -0.080265070 16 8 -0.023044605 0.059501423 -0.043327151 17 8 -0.055960002 0.003640173 -0.072080522 18 1 0.000521726 -0.000322550 0.001410743 19 1 -0.001650410 0.002507728 -0.000233601 ------------------------------------------------------------------- Cartesian Forces: Max 0.120501947 RMS 0.039019753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168663384 RMS 0.028511584 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01227 0.01460 0.01764 0.02116 0.02247 Eigenvalues --- 0.02686 0.02835 0.02835 0.02836 0.02837 Eigenvalues --- 0.02914 0.04089 0.04292 0.05047 0.06176 Eigenvalues --- 0.08971 0.09723 0.10626 0.12275 0.15179 Eigenvalues --- 0.15669 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16665 0.17164 0.19174 0.21886 Eigenvalues --- 0.24157 0.24606 0.24911 0.29995 0.33752 Eigenvalues --- 0.34370 0.34726 0.34770 0.34833 0.34933 Eigenvalues --- 0.35955 0.35985 0.36000 0.36042 0.39387 Eigenvalues --- 0.50507 0.56409 0.56434 0.56461 0.60327 Eigenvalues --- 1.17838 RFO step: Lambda=-1.86741639D-01 EMin= 1.22678205D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.06397686 RMS(Int)= 0.00203863 Iteration 2 RMS(Cart)= 0.00256750 RMS(Int)= 0.00046116 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00046116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48014 0.12394 0.00000 0.08218 0.08212 2.56226 R2 2.75562 -0.04373 0.00000 -0.03515 -0.03538 2.72025 R3 2.05784 -0.00168 0.00000 -0.00165 -0.00165 2.05619 R4 2.69552 0.06067 0.00000 0.05533 0.05561 2.75114 R5 2.06123 0.01292 0.00000 0.01272 0.01272 2.07395 R6 3.43930 0.06545 0.00000 0.09504 0.09472 3.53402 R7 2.81111 0.00222 0.00000 0.00211 0.00233 2.81345 R8 2.53880 -0.00057 0.00000 -0.00040 -0.00040 2.53839 R9 2.76992 0.06457 0.00000 0.05887 0.05876 2.82868 R10 2.53901 0.00517 0.00000 0.00362 0.00362 2.54263 R11 2.55251 0.08741 0.00000 0.06317 0.06300 2.61551 R12 2.06051 0.01964 0.00000 0.01932 0.01932 2.07983 R13 3.45820 0.16866 0.00000 0.21394 0.21432 3.67252 R14 2.05947 0.00157 0.00000 0.00155 0.00155 2.06101 R15 2.04152 -0.00056 0.00000 -0.00054 -0.00054 2.04098 R16 2.04105 -0.00048 0.00000 -0.00046 -0.00046 2.04059 R17 2.04081 0.00054 0.00000 0.00052 0.00052 2.04133 R18 2.04016 0.00265 0.00000 0.00254 0.00254 2.04270 R19 2.65942 0.05762 0.00000 0.02220 0.02220 2.68161 R20 2.91858 0.01291 0.00000 0.00389 0.00384 2.92242 A1 2.01752 0.00257 0.00000 0.00901 0.00888 2.02641 A2 2.20479 -0.00401 0.00000 -0.00820 -0.00817 2.19662 A3 2.04842 0.00142 0.00000 -0.00080 -0.00072 2.04770 A4 2.24641 -0.01088 0.00000 -0.01863 -0.01911 2.22730 A5 2.03331 0.00143 0.00000 0.00150 0.00108 2.03439 A6 1.49705 0.00347 0.00000 0.01301 0.01365 1.51070 A7 1.95609 0.00444 0.00000 0.00621 0.00650 1.96259 A8 1.42986 0.02768 0.00000 0.04805 0.04871 1.47857 A9 2.13463 -0.02396 0.00000 -0.04259 -0.04279 2.09184 A10 1.96563 0.00018 0.00000 0.00323 0.00324 1.96887 A11 2.16674 -0.00255 0.00000 -0.00405 -0.00408 2.16266 A12 2.14212 0.00259 0.00000 0.00164 0.00164 2.14376 A13 2.04114 -0.00423 0.00000 -0.01014 -0.01057 2.03057 A14 2.14242 -0.00645 0.00000 -0.00509 -0.00490 2.13752 A15 2.09716 0.01039 0.00000 0.01463 0.01483 2.11199 A16 2.13703 0.01086 0.00000 0.00784 0.00694 2.14397 A17 2.02759 -0.00525 0.00000 -0.00653 -0.00732 2.02027 A18 1.51786 0.01031 0.00000 0.02742 0.02735 1.54521 A19 2.10892 -0.00945 0.00000 -0.01062 -0.01120 2.09771 A20 1.64668 -0.00401 0.00000 -0.00081 -0.00045 1.64623 A21 1.67620 0.02105 0.00000 0.03785 0.03783 1.71403 A22 2.09726 -0.00687 0.00000 -0.00940 -0.00963 2.08763 A23 2.04807 0.00303 0.00000 0.00411 0.00418 2.05226 A24 2.13491 0.00347 0.00000 0.00437 0.00447 2.13939 A25 2.15168 0.00043 0.00000 0.00066 0.00066 2.15234 A26 2.16016 -0.00051 0.00000 -0.00077 -0.00077 2.15939 A27 1.97135 0.00007 0.00000 0.00011 0.00011 1.97146 A28 2.15901 -0.00060 0.00000 -0.00091 -0.00091 2.15810 A29 2.15327 0.00063 0.00000 0.00095 0.00095 2.15423 A30 1.97087 -0.00002 0.00000 -0.00002 -0.00002 1.97085 A31 1.55370 0.05035 0.00000 0.08116 0.08023 1.63393 A32 1.53981 -0.00471 0.00000 0.00498 0.00503 1.54484 A33 2.40138 0.00930 0.00000 0.01811 0.01529 2.41667 A34 2.27665 -0.00282 0.00000 -0.02284 -0.02312 2.25353 D1 0.35773 0.01975 0.00000 0.04098 0.04076 0.39849 D2 -3.13855 0.00274 0.00000 0.00313 0.00341 -3.13514 D3 -0.97100 -0.02243 0.00000 -0.03807 -0.03775 -1.00874 D4 -2.95827 0.01980 0.00000 0.04120 0.04078 -2.91749 D5 -0.17136 0.00278 0.00000 0.00335 0.00343 -0.16793 D6 1.99619 -0.02238 0.00000 -0.03784 -0.03773 1.95846 D7 -0.06515 0.00047 0.00000 0.00528 0.00493 -0.06022 D8 2.99609 -0.00429 0.00000 -0.00697 -0.00723 2.98886 D9 -3.04866 0.00102 0.00000 0.00597 0.00580 -3.04286 D10 0.01258 -0.00374 0.00000 -0.00628 -0.00636 0.00622 D11 -0.38082 -0.01622 0.00000 -0.03372 -0.03320 -0.41402 D12 2.89909 -0.01817 0.00000 -0.04044 -0.03988 2.85921 D13 3.10280 0.00052 0.00000 0.00329 0.00353 3.10633 D14 0.09952 -0.00143 0.00000 -0.00342 -0.00315 0.09637 D15 0.97935 0.01532 0.00000 0.03018 0.02948 1.00883 D16 -2.02393 0.01337 0.00000 0.02346 0.02280 -2.00113 D17 1.08870 0.00388 0.00000 0.00389 0.00481 1.09351 D18 -1.18160 0.02196 0.00000 0.03673 0.03605 -1.14555 D19 -3.12003 0.00164 0.00000 0.00333 0.00406 -3.11597 D20 0.11889 -0.00357 0.00000 -0.01449 -0.01427 0.10462 D21 -2.94729 0.00044 0.00000 -0.00592 -0.00589 -2.95317 D22 3.12442 -0.00212 0.00000 -0.00841 -0.00820 3.11622 D23 0.05824 0.00189 0.00000 0.00016 0.00018 0.05842 D24 -0.14651 0.00192 0.00000 0.00608 0.00606 -0.14046 D25 2.99364 0.00217 0.00000 0.00669 0.00667 3.00030 D26 -3.13624 0.00002 0.00000 -0.00135 -0.00132 -3.13756 D27 0.00391 0.00027 0.00000 -0.00074 -0.00071 0.00320 D28 0.11487 0.02594 0.00000 0.06207 0.06233 0.17720 D29 3.10868 -0.00419 0.00000 -0.00984 -0.00988 3.09880 D30 -1.51223 0.02435 0.00000 0.04578 0.04535 -1.46687 D31 -3.10007 0.02129 0.00000 0.05287 0.05320 -3.04687 D32 -0.10626 -0.00884 0.00000 -0.01904 -0.01901 -0.12527 D33 1.55601 0.01970 0.00000 0.03658 0.03623 1.59224 D34 -0.00463 -0.00214 0.00000 -0.00434 -0.00433 -0.00895 D35 -3.13773 -0.00358 0.00000 -0.00787 -0.00786 3.13760 D36 -3.06846 0.00264 0.00000 0.00556 0.00554 -3.06292 D37 0.08162 0.00119 0.00000 0.00203 0.00201 0.08363 D38 -0.15198 -0.02370 0.00000 -0.05823 -0.05838 -0.21036 D39 3.07408 -0.01864 0.00000 -0.04529 -0.04552 3.02856 D40 -3.13906 0.00735 0.00000 0.01652 0.01650 -3.12255 D41 0.08700 0.01241 0.00000 0.02945 0.02936 0.11636 D42 1.40427 -0.01328 0.00000 -0.02567 -0.02558 1.37868 D43 -1.65286 -0.00822 0.00000 -0.01274 -0.01273 -1.66559 D44 -1.29542 0.00129 0.00000 -0.00034 -0.00178 -1.29720 D45 1.10743 0.00762 0.00000 0.01226 0.01220 1.11963 D46 2.85278 -0.01025 0.00000 -0.00976 -0.01051 2.84227 D47 -1.02756 -0.00391 0.00000 0.00284 0.00346 -1.02409 D48 0.72937 -0.00320 0.00000 -0.00466 -0.00525 0.72412 D49 3.13222 0.00313 0.00000 0.00794 0.00873 3.14095 D50 -0.00610 -0.01166 0.00000 -0.01618 -0.01653 -0.02263 D51 1.50537 0.05708 0.00000 0.10815 0.10871 1.61408 Item Value Threshold Converged? Maximum Force 0.168663 0.000450 NO RMS Force 0.028512 0.000300 NO Maximum Displacement 0.333780 0.001800 NO RMS Displacement 0.065799 0.001200 NO Predicted change in Energy=-8.471714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188872 -1.644372 1.493893 2 6 0 1.031504 -1.525902 0.438252 3 6 0 1.878350 -0.390957 0.100293 4 6 0 1.382569 0.890192 0.674243 5 6 0 0.208732 0.793966 1.598078 6 6 0 -0.271853 -0.412010 2.077977 7 1 0 3.268187 -1.377116 -1.188328 8 1 0 -0.281753 -2.564729 1.833590 9 1 0 1.382490 -2.460870 -0.016850 10 6 0 2.904428 -0.452750 -0.764400 11 6 0 1.886409 2.085200 0.315807 12 1 0 -0.123408 1.741164 2.049532 13 1 0 -1.059823 -0.472887 2.829572 14 1 0 2.685196 2.207348 -0.401067 15 16 0 -0.954230 0.805924 0.041084 16 8 0 -0.766837 2.191734 -0.199988 17 8 0 -0.324725 -0.539456 -0.389346 18 1 0 3.450900 0.412469 -1.109084 19 1 0 1.535900 3.024602 0.719692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355891 0.000000 3 C 2.523392 1.455838 0.000000 4 C 2.919033 2.452845 1.488811 0.000000 5 C 2.440644 2.721018 2.536735 1.496871 0.000000 6 C 1.439492 2.372381 2.921481 2.530477 1.384068 7 H 4.092422 2.769594 2.136516 3.487895 4.673106 8 H 1.088090 2.179627 3.520746 4.006312 3.402481 9 H 2.091348 1.097485 2.131698 3.421582 3.818331 10 C 3.727478 2.471007 1.343261 2.487818 3.795047 11 C 4.263710 3.712939 2.485531 1.345502 2.475097 12 H 3.445013 3.821488 3.514614 2.209874 1.100597 13 H 2.171556 3.346775 4.011052 3.531105 2.175023 14 H 4.965707 4.168490 2.766505 2.141968 3.482399 15 S 3.069412 3.088414 3.075636 2.422524 1.943413 16 O 4.300967 4.178780 3.709107 2.660496 2.477606 17 O 2.243036 1.870121 2.261712 2.467786 2.452029 18 H 4.652624 3.464824 2.140327 2.772448 4.240981 19 H 4.920690 4.587016 3.488119 2.140394 2.740196 6 7 8 9 10 6 C 0.000000 7 H 4.912440 0.000000 8 H 2.166569 4.810872 0.000000 9 H 3.364963 2.470372 2.490907 0.000000 10 C 4.262573 1.080041 4.621879 2.628245 0.000000 11 C 3.741577 4.019871 5.350367 4.585994 2.940136 12 H 2.158473 5.631193 4.314212 4.918816 4.679665 13 H 1.090641 5.974347 2.444008 4.244889 5.350918 14 H 4.663779 3.715917 6.047247 4.861782 2.693732 15 S 2.469400 4.909779 3.876417 4.016909 4.137911 16 O 3.494799 5.476762 5.195641 5.128339 4.559610 17 O 2.471178 3.774794 3.007495 2.597146 3.252017 18 H 4.969509 1.800633 5.608542 3.705047 1.079834 19 H 4.113784 5.100636 5.982078 5.536825 4.020868 11 12 13 14 15 11 C 0.000000 12 H 2.676477 0.000000 13 H 4.641455 2.527323 0.000000 14 H 1.080226 3.756464 5.625465 0.000000 15 S 3.127499 2.366179 3.069556 3.924908 0.000000 16 O 2.705015 2.382720 4.045279 3.457919 1.419049 17 O 3.503594 3.345129 3.302459 4.074886 1.546478 18 H 2.697401 4.951562 6.053386 2.075857 4.569778 19 H 1.080952 2.483745 4.839608 1.801357 3.403496 16 17 18 19 16 O 0.000000 17 O 2.773214 0.000000 18 H 4.667070 3.959739 0.000000 19 H 2.615736 4.170660 3.719528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.877332 -1.981177 0.421346 2 6 0 1.552287 -1.009920 -0.241629 3 6 0 1.515716 0.424387 0.005135 4 6 0 0.266941 0.860818 0.688250 5 6 0 -0.663272 -0.225711 1.129595 6 6 0 -0.314619 -1.565041 1.112881 7 1 0 3.333543 0.982227 -0.969044 8 1 0 1.066337 -3.050405 0.350861 9 1 0 2.458877 -1.320102 -0.776749 10 6 0 2.426932 1.289885 -0.469151 11 6 0 -0.068840 2.157001 0.820667 12 1 0 -1.562799 0.105321 1.670503 13 1 0 -0.954305 -2.343635 1.530122 14 1 0 0.536899 2.972740 0.453870 15 16 0 -1.410249 -0.246417 -0.664409 16 8 0 -2.121264 0.967632 -0.479356 17 8 0 -0.032253 -0.712461 -1.189313 18 1 0 2.331556 2.362763 -0.392486 19 1 0 -0.972850 2.490940 1.310267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4968011 1.2430575 0.9224751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 357.6565313979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998769 0.008120 -0.020503 0.044425 Ang= 5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.715628028402E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0021 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 -0.039175835 0.029193102 0.067213635 2 6 0.023238381 -0.015377058 -0.029732179 3 6 0.015072544 0.025705471 0.000376490 4 6 0.028288173 0.010798526 0.011461377 5 6 0.006787709 0.020362150 0.016236755 6 6 0.015977411 -0.058039103 0.026223533 7 1 -0.000726736 0.000205317 -0.000831327 8 1 0.004548865 -0.000653072 -0.003275608 9 1 -0.008811502 -0.002696252 -0.012437487 10 6 -0.000856864 -0.004713021 0.003783844 11 6 0.003407046 -0.004263405 0.007340805 12 1 0.010183198 0.002661631 0.014462054 13 1 0.002889013 0.002689705 0.002206894 14 1 0.000037251 -0.000233912 0.000053922 15 16 -0.015851442 -0.041869019 -0.039249041 16 8 -0.009205799 0.025051743 -0.023499796 17 8 -0.034887740 0.010516521 -0.040938298 18 1 0.000790154 0.000119506 0.001395728 19 1 -0.001703828 0.000541170 -0.000791301 ------------------------------------------------------------------- Cartesian Forces: Max 0.067213635 RMS 0.020558337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081353823 RMS 0.013797120 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.09D-02 DEPred=-8.47D-02 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0913D+00 Trust test= 8.37D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94140. Iteration 1 RMS(Cart)= 0.10474497 RMS(Int)= 0.02042983 Iteration 2 RMS(Cart)= 0.02848983 RMS(Int)= 0.00260262 Iteration 3 RMS(Cart)= 0.00022635 RMS(Int)= 0.00259578 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00259578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56226 0.05750 0.15943 0.00000 0.15894 2.72120 R2 2.72025 -0.03323 -0.06868 0.00000 -0.06997 2.65027 R3 2.05619 -0.00244 -0.00319 0.00000 -0.00319 2.05300 R4 2.75114 0.02413 0.10796 0.00000 0.10941 2.86054 R5 2.07395 0.00464 0.02469 0.00000 0.02469 2.09864 R6 3.53402 0.02992 0.18388 0.00000 0.18212 3.71614 R7 2.81345 -0.00249 0.00453 0.00000 0.00563 2.81908 R8 2.53839 -0.00320 -0.00078 0.00000 -0.00078 2.53761 R9 2.82868 0.01178 0.11408 0.00000 0.11348 2.94216 R10 2.54263 -0.00462 0.00703 0.00000 0.00703 2.54966 R11 2.61551 0.03246 0.12230 0.00000 0.12154 2.73704 R12 2.07983 0.00515 0.03751 0.00000 0.03751 2.11734 R13 3.67252 0.08135 0.41608 0.00000 0.41817 4.09069 R14 2.06101 -0.00072 0.00300 0.00000 0.00300 2.06402 R15 2.04098 -0.00009 -0.00105 0.00000 -0.00105 2.03993 R16 2.04059 0.00005 -0.00089 0.00000 -0.00089 2.03970 R17 2.04133 -0.00003 0.00100 0.00000 0.00100 2.04234 R18 2.04270 0.00073 0.00494 0.00000 0.00494 2.04764 R19 2.68161 0.02724 0.04309 0.00000 0.04309 2.72470 R20 2.92242 -0.01058 0.00746 0.00000 0.00725 2.92967 A1 2.02641 0.00371 0.01724 0.00000 0.01623 2.04263 A2 2.19662 -0.00705 -0.01587 0.00000 -0.01554 2.18108 A3 2.04770 0.00319 -0.00140 0.00000 -0.00086 2.04684 A4 2.22730 -0.01245 -0.03710 0.00000 -0.03937 2.18793 A5 2.03439 0.00343 0.00210 0.00000 -0.00013 2.03426 A6 1.51070 0.00754 0.02650 0.00000 0.03007 1.54077 A7 1.96259 0.00582 0.01261 0.00000 0.01368 1.97627 A8 1.47857 0.01235 0.09457 0.00000 0.09776 1.57633 A9 2.09184 -0.01792 -0.08307 0.00000 -0.08407 2.00777 A10 1.96887 0.00045 0.00629 0.00000 0.00617 1.97505 A11 2.16266 -0.00470 -0.00792 0.00000 -0.00802 2.15464 A12 2.14376 0.00435 0.00318 0.00000 0.00328 2.14703 A13 2.03057 -0.00155 -0.02052 0.00000 -0.02293 2.00765 A14 2.13752 0.00144 -0.00950 0.00000 -0.00837 2.12915 A15 2.11199 -0.00007 0.02880 0.00000 0.02993 2.14192 A16 2.14397 0.00645 0.01347 0.00000 0.00815 2.15212 A17 2.02027 -0.00564 -0.01422 0.00000 -0.01870 2.00157 A18 1.54521 -0.00007 0.05310 0.00000 0.05286 1.59807 A19 2.09771 -0.00413 -0.02175 0.00000 -0.02509 2.07262 A20 1.64623 0.00107 -0.00087 0.00000 0.00122 1.64745 A21 1.71403 0.01483 0.07344 0.00000 0.07320 1.78723 A22 2.08763 -0.00326 -0.01871 0.00000 -0.02000 2.06762 A23 2.05226 0.00375 0.00812 0.00000 0.00848 2.06073 A24 2.13939 -0.00084 0.00868 0.00000 0.00924 2.14863 A25 2.15234 0.00030 0.00128 0.00000 0.00128 2.15362 A26 2.15939 -0.00055 -0.00149 0.00000 -0.00149 2.15790 A27 1.97146 0.00025 0.00021 0.00000 0.00021 1.97167 A28 2.15810 -0.00002 -0.00177 0.00000 -0.00178 2.15632 A29 2.15423 -0.00041 0.00185 0.00000 0.00184 2.15606 A30 1.97085 0.00044 -0.00005 0.00000 -0.00005 1.97080 A31 1.63393 0.01858 0.15575 0.00000 0.15094 1.78487 A32 1.54484 0.00560 0.00976 0.00000 0.00928 1.55412 A33 2.41667 -0.00021 0.02969 0.00000 0.01293 2.42960 A34 2.25353 -0.00897 -0.04488 0.00000 -0.04593 2.20760 D1 0.39849 0.01180 0.07914 0.00000 0.07770 0.47619 D2 -3.13514 0.00325 0.00662 0.00000 0.00816 -3.12698 D3 -1.00874 -0.01227 -0.07328 0.00000 -0.07134 -1.08009 D4 -2.91749 0.01118 0.07918 0.00000 0.07672 -2.84077 D5 -0.16793 0.00262 0.00666 0.00000 0.00718 -0.16075 D6 1.95846 -0.01289 -0.07324 0.00000 -0.07232 1.88614 D7 -0.06022 -0.00036 0.00957 0.00000 0.00791 -0.05230 D8 2.98886 -0.00454 -0.01405 0.00000 -0.01525 2.97361 D9 -3.04286 0.00129 0.01127 0.00000 0.01052 -3.03234 D10 0.00622 -0.00289 -0.01235 0.00000 -0.01265 -0.00643 D11 -0.41402 -0.01012 -0.06446 0.00000 -0.06147 -0.47549 D12 2.85921 -0.01136 -0.07742 0.00000 -0.07427 2.78494 D13 3.10633 -0.00161 0.00685 0.00000 0.00819 3.11452 D14 0.09637 -0.00285 -0.00611 0.00000 -0.00461 0.09176 D15 1.00883 0.01192 0.05723 0.00000 0.05359 1.06242 D16 -2.00113 0.01067 0.04427 0.00000 0.04079 -1.96034 D17 1.09351 -0.00330 0.00933 0.00000 0.01450 1.10801 D18 -1.14555 0.01243 0.06998 0.00000 0.06550 -1.08005 D19 -3.11597 0.00100 0.00788 0.00000 0.01179 -3.10417 D20 0.10462 -0.00007 -0.02770 0.00000 -0.02638 0.07824 D21 -2.95317 0.00239 -0.01143 0.00000 -0.01131 -2.96448 D22 3.11622 0.00038 -0.01592 0.00000 -0.01462 3.10160 D23 0.05842 0.00284 0.00035 0.00000 0.00045 0.05887 D24 -0.14046 0.00145 0.01176 0.00000 0.01166 -0.12879 D25 3.00030 0.00182 0.01294 0.00000 0.01284 3.01315 D26 -3.13756 0.00046 -0.00257 0.00000 -0.00247 -3.14002 D27 0.00320 0.00083 -0.00139 0.00000 -0.00129 0.00191 D28 0.17720 0.01541 0.12100 0.00000 0.12202 0.29922 D29 3.09880 -0.00214 -0.01919 0.00000 -0.01940 3.07940 D30 -1.46687 0.01405 0.08805 0.00000 0.08549 -1.38138 D31 -3.04687 0.01307 0.10328 0.00000 0.10483 -2.94204 D32 -0.12527 -0.00448 -0.03690 0.00000 -0.03659 -0.16187 D33 1.59224 0.01170 0.07033 0.00000 0.06830 1.66054 D34 -0.00895 -0.00139 -0.00840 0.00000 -0.00826 -0.01721 D35 3.13760 -0.00282 -0.01525 0.00000 -0.01511 3.12248 D36 -3.06292 0.00125 0.01076 0.00000 0.01062 -3.05230 D37 0.08363 -0.00019 0.00391 0.00000 0.00377 0.08740 D38 -0.21036 -0.01502 -0.11334 0.00000 -0.11401 -0.32437 D39 3.02856 -0.01087 -0.08838 0.00000 -0.08945 2.93911 D40 -3.12255 0.00339 0.03204 0.00000 0.03181 -3.09074 D41 0.11636 0.00754 0.05700 0.00000 0.05638 0.17274 D42 1.37868 -0.01385 -0.04967 0.00000 -0.04897 1.32971 D43 -1.66559 -0.00969 -0.02471 0.00000 -0.02440 -1.68999 D44 -1.29720 0.00546 -0.00346 0.00000 -0.01158 -1.30878 D45 1.11963 0.00622 0.02368 0.00000 0.02315 1.14278 D46 2.84227 -0.00102 -0.02041 0.00000 -0.02468 2.81759 D47 -1.02409 -0.00026 0.00672 0.00000 0.01006 -1.01403 D48 0.72412 0.00037 -0.01018 0.00000 -0.01351 0.71062 D49 3.14095 0.00112 0.01695 0.00000 0.02123 -3.12101 D50 -0.02263 -0.00608 -0.03210 0.00000 -0.03320 -0.05583 D51 1.61408 0.02826 0.21105 0.00000 0.21174 1.82582 Item Value Threshold Converged? Maximum Force 0.081354 0.000450 NO RMS Force 0.013797 0.000300 NO Maximum Displacement 0.672454 0.001800 NO RMS Displacement 0.128699 0.001200 NO Predicted change in Energy=-3.736217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170479 -1.640376 1.562310 2 6 0 0.998818 -1.519589 0.390621 3 6 0 1.913030 -0.353632 0.080536 4 6 0 1.460617 0.926993 0.697594 5 6 0 0.213832 0.808218 1.622486 6 6 0 -0.255204 -0.449025 2.167605 7 1 0 3.274641 -1.351480 -1.228852 8 1 0 -0.273114 -2.565918 1.918484 9 1 0 1.319465 -2.467713 -0.090596 10 6 0 2.943060 -0.428517 -0.777760 11 6 0 2.021489 2.111779 0.378047 12 1 0 -0.083163 1.760860 2.132059 13 1 0 -1.009252 -0.513536 2.955143 14 1 0 2.836015 2.216874 -0.324476 15 16 0 -1.119535 0.757558 -0.082065 16 8 0 -1.122684 2.134587 -0.509520 17 8 0 -0.494636 -0.598981 -0.497736 18 1 0 3.525663 0.425302 -1.088552 19 1 0 1.701387 3.058142 0.797622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439997 0.000000 3 C 2.624471 1.513734 0.000000 4 C 3.000595 2.508636 1.491791 0.000000 5 C 2.449717 2.748159 2.571921 1.556922 0.000000 6 C 1.402464 2.424119 3.011013 2.645449 1.448382 7 H 4.184480 2.798272 2.136395 3.491894 4.707757 8 H 1.086399 2.246549 3.612685 4.086175 3.421918 9 H 2.176408 1.110551 2.202485 3.487864 3.858600 10 C 3.825145 2.517067 1.342848 2.492331 3.839190 11 C 4.348262 3.772645 2.485664 1.349224 2.552553 12 H 3.457941 3.868415 3.558737 2.266336 1.120446 13 H 2.145115 3.408997 4.102276 3.643062 2.240299 14 H 5.054050 4.224667 2.761057 2.144794 3.556799 15 S 3.180911 3.145830 3.233827 2.700696 2.164701 16 O 4.496120 4.320188 3.969252 3.096587 2.844465 17 O 2.402222 1.966494 2.488263 2.753257 2.641491 18 H 4.748826 3.515039 2.138712 2.776046 4.297043 19 H 5.000450 4.649180 3.492736 2.147038 2.820529 6 7 8 9 10 6 C 0.000000 7 H 4.980979 0.000000 8 H 2.131577 4.895626 0.000000 9 H 3.413818 2.522759 2.565610 0.000000 10 C 4.347929 1.079487 4.709776 2.695658 0.000000 11 C 3.865692 4.018293 5.433140 4.656630 2.939096 12 H 2.216857 5.679545 4.336209 4.978794 4.734812 13 H 1.092230 6.046463 2.414298 4.303285 5.437147 14 H 4.782586 3.707215 6.129654 4.929501 2.686078 15 S 2.695168 5.007190 3.970406 4.043658 4.288991 16 O 3.820285 5.657435 5.358332 5.226926 4.813702 17 O 2.680272 3.912574 3.123466 2.636074 3.453291 18 H 5.065764 1.799902 5.693889 3.772632 1.079363 19 H 4.243268 5.101616 6.065067 5.609801 4.022483 11 12 13 14 15 11 C 0.000000 12 H 2.762112 0.000000 13 H 4.766455 2.589978 0.000000 14 H 1.080757 3.842410 5.744312 0.000000 15 S 3.451326 2.642542 3.294310 4.223120 0.000000 16 O 3.267127 2.863253 4.362260 3.963876 1.441851 17 O 3.800802 3.557243 3.492064 4.364893 1.550316 18 H 2.694004 5.017935 6.148035 2.066194 4.764586 19 H 1.083564 2.578426 4.975876 1.803945 3.744881 16 17 18 19 16 O 0.000000 17 O 2.804813 0.000000 18 H 4.986388 4.190587 0.000000 19 H 3.246067 4.458140 3.717187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.556331 -2.128836 0.456463 2 6 0 1.301114 -1.258958 -0.416577 3 6 0 1.613493 0.196957 -0.144321 4 6 0 0.607236 0.858243 0.736352 5 6 0 -0.500073 -0.083467 1.294074 6 6 0 -0.385634 -1.527289 1.303664 7 1 0 3.340635 0.393394 -1.386327 8 1 0 0.554980 -3.213828 0.401195 9 1 0 2.034543 -1.745079 -1.094141 10 6 0 2.610160 0.865408 -0.746874 11 6 0 0.595933 2.193177 0.931877 12 1 0 -1.215794 0.405187 2.004256 13 1 0 -1.069973 -2.176341 1.854461 14 1 0 1.311976 2.868323 0.485226 15 16 0 -1.584007 -0.015527 -0.578465 16 8 0 -2.179698 1.296957 -0.540120 17 8 0 -0.399794 -0.747495 -1.260626 18 1 0 2.765462 1.928493 -0.643161 19 1 0 -0.133148 2.701178 1.551948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524422 1.0966590 0.8583789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5025547123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994635 0.011013 -0.051824 0.088854 Ang= 11.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.401374701626E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0012 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 0.015359173 0.023704151 -0.016282244 2 6 -0.005394365 0.005837381 0.019259028 3 6 -0.023729832 -0.002886920 0.009528410 4 6 -0.025013633 -0.001399523 0.019913086 5 6 0.002355808 -0.008828954 -0.006373299 6 6 0.028408563 0.021298017 -0.017359556 7 1 -0.000720465 -0.000388255 -0.001091859 8 1 0.006542517 -0.002319981 -0.007144748 9 1 -0.012333227 0.009456894 -0.004844131 10 6 -0.005541392 -0.006843354 0.005830440 11 6 -0.008877455 -0.009928752 0.010829916 12 1 0.007825349 -0.013877155 -0.005041573 13 1 0.004685309 0.007272007 -0.000528133 14 1 -0.000243575 -0.000479255 0.001119949 15 16 0.023066755 -0.030022881 -0.004192828 16 8 0.003036804 -0.014001536 -0.001696661 17 8 -0.010183631 0.024629650 -0.002575134 18 1 0.001306360 0.000675959 0.001551941 19 1 -0.000549061 -0.001897493 -0.000902607 ------------------------------------------------------------------- Cartesian Forces: Max 0.030022881 RMS 0.012127343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052313644 RMS 0.010676560 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01435 0.01757 0.02111 0.02257 Eigenvalues --- 0.02690 0.02835 0.02835 0.02836 0.02837 Eigenvalues --- 0.02928 0.04538 0.04873 0.05255 0.06156 Eigenvalues --- 0.08389 0.10072 0.10420 0.12416 0.15044 Eigenvalues --- 0.15536 0.15728 0.15918 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17121 0.18474 0.21727 Eigenvalues --- 0.22247 0.24695 0.24971 0.30847 0.34171 Eigenvalues --- 0.34606 0.34741 0.34830 0.34930 0.35499 Eigenvalues --- 0.35955 0.35986 0.36001 0.36048 0.41002 Eigenvalues --- 0.51422 0.55695 0.56429 0.56666 0.63849 Eigenvalues --- 1.16878 RFO step: Lambda=-2.53283306D-02 EMin= 1.21114106D-02 Quartic linear search produced a step of -0.20384. Iteration 1 RMS(Cart)= 0.06855130 RMS(Int)= 0.00114113 Iteration 2 RMS(Cart)= 0.00157674 RMS(Int)= 0.00050748 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00050748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72120 -0.03775 -0.03240 -0.02300 -0.05481 2.66639 R2 2.65027 -0.00930 0.01426 -0.03669 -0.02188 2.62839 R3 2.05300 -0.00304 0.00065 -0.00766 -0.00701 2.04598 R4 2.86054 -0.03080 -0.02230 -0.03442 -0.05686 2.80368 R5 2.09864 -0.00954 -0.00503 -0.01700 -0.02203 2.07660 R6 3.71614 -0.00985 -0.03712 -0.04606 -0.08312 3.63301 R7 2.81908 -0.01031 -0.00115 -0.01436 -0.01581 2.80326 R8 2.53761 -0.00746 0.00016 -0.01092 -0.01076 2.52685 R9 2.94216 -0.05231 -0.02313 -0.09906 -0.12232 2.81984 R10 2.54966 -0.01744 -0.00143 -0.02444 -0.02588 2.52379 R11 2.73704 -0.04634 -0.02477 -0.04925 -0.07409 2.66296 R12 2.11734 -0.01617 -0.00765 -0.03041 -0.03806 2.07928 R13 4.09069 -0.00107 -0.08524 0.07058 -0.01488 4.07581 R14 2.06402 -0.00404 -0.00061 -0.00876 -0.00937 2.05465 R15 2.03993 0.00057 0.00021 0.00108 0.00130 2.04123 R16 2.03970 0.00079 0.00018 0.00161 0.00180 2.04150 R17 2.04234 -0.00096 -0.00020 -0.00193 -0.00214 2.04020 R18 2.04764 -0.00184 -0.00101 -0.00328 -0.00428 2.04336 R19 2.72470 -0.01288 -0.00878 -0.00252 -0.01131 2.71340 R20 2.92967 -0.03929 -0.00148 -0.05502 -0.05668 2.87299 A1 2.04263 0.00330 -0.00331 0.01546 0.01208 2.05472 A2 2.18108 -0.01139 0.00317 -0.05285 -0.04965 2.13143 A3 2.04684 0.00793 0.00018 0.03758 0.03781 2.08465 A4 2.18793 -0.01171 0.00802 -0.06193 -0.05375 2.13418 A5 2.03426 0.00498 0.00003 0.02379 0.02480 2.05907 A6 1.54077 0.00713 -0.00613 0.05311 0.04761 1.58838 A7 1.97627 0.00630 -0.00279 0.03294 0.02985 2.00612 A8 1.57633 0.00022 -0.01993 0.02708 0.00824 1.58457 A9 2.00777 -0.01030 0.01714 -0.09204 -0.07497 1.93280 A10 1.97505 0.00211 -0.00126 0.01854 0.01700 1.99205 A11 2.15464 -0.00876 0.00164 -0.03191 -0.03035 2.12429 A12 2.14703 0.00672 -0.00067 0.01690 0.01620 2.16323 A13 2.00765 0.00169 0.00467 0.00008 0.00460 2.01225 A14 2.12915 0.00817 0.00171 0.02721 0.02902 2.15817 A15 2.14192 -0.00987 -0.00610 -0.02748 -0.03351 2.10842 A16 2.15212 -0.00090 -0.00166 -0.02144 -0.02341 2.12871 A17 2.00157 -0.00225 0.00381 -0.01276 -0.00865 1.99292 A18 1.59807 -0.00443 -0.01078 -0.00400 -0.01372 1.58435 A19 2.07262 0.00175 0.00512 0.00278 0.00727 2.07989 A20 1.64745 0.00067 -0.00025 0.02999 0.02871 1.67616 A21 1.78723 0.00778 -0.01492 0.06112 0.04581 1.83304 A22 2.06762 0.00248 0.00408 0.00441 0.00765 2.07528 A23 2.06073 0.00549 -0.00173 0.02886 0.02733 2.08806 A24 2.14863 -0.00819 -0.00188 -0.03674 -0.03830 2.11032 A25 2.15362 0.00014 -0.00026 0.00092 0.00065 2.15427 A26 2.15790 -0.00064 0.00030 -0.00328 -0.00299 2.15491 A27 1.97167 0.00050 -0.00004 0.00236 0.00231 1.97397 A28 2.15632 0.00012 0.00036 0.00054 0.00090 2.15723 A29 2.15606 -0.00087 -0.00037 -0.00420 -0.00458 2.15148 A30 1.97080 0.00075 0.00001 0.00365 0.00366 1.97446 A31 1.78487 -0.00246 -0.03077 0.02432 -0.00481 1.78006 A32 1.55412 0.00905 -0.00189 0.05367 0.05175 1.60587 A33 2.42960 -0.00476 -0.00264 -0.03982 -0.04029 2.38931 A34 2.20760 -0.00832 0.00936 -0.05415 -0.04554 2.16206 D1 0.47619 0.00231 -0.01584 0.03394 0.01773 0.49392 D2 -3.12698 0.00323 -0.00166 0.03108 0.02900 -3.09799 D3 -1.08009 -0.00349 0.01454 -0.03950 -0.02420 -1.10428 D4 -2.84077 0.00215 -0.01564 0.03958 0.02353 -2.81724 D5 -0.16075 0.00307 -0.00146 0.03672 0.03479 -0.12596 D6 1.88614 -0.00366 0.01474 -0.03386 -0.01840 1.86775 D7 -0.05230 -0.00090 -0.00161 0.02333 0.02217 -0.03013 D8 2.97361 -0.00360 0.00311 -0.01141 -0.00859 2.96502 D9 -3.03234 0.00121 -0.00215 0.02732 0.02547 -3.00686 D10 -0.00643 -0.00149 0.00258 -0.00742 -0.00529 -0.01171 D11 -0.47549 -0.00245 0.01253 -0.03050 -0.01816 -0.49364 D12 2.78494 -0.00366 0.01514 -0.06433 -0.04913 2.73581 D13 3.11452 -0.00324 -0.00167 -0.02665 -0.02879 3.08573 D14 0.09176 -0.00445 0.00094 -0.06048 -0.05976 0.03200 D15 1.06242 0.00666 -0.01092 0.05495 0.04424 1.10666 D16 -1.96034 0.00545 -0.00831 0.02112 0.01327 -1.94707 D17 1.10801 -0.00706 -0.00296 -0.01442 -0.01758 1.09043 D18 -1.08005 0.00476 -0.01335 0.04921 0.03586 -1.04419 D19 -3.10417 -0.00005 -0.00240 0.01941 0.01548 -3.08869 D20 0.07824 0.00149 0.00538 -0.02482 -0.01986 0.05838 D21 -2.96448 0.00218 0.00231 -0.02095 -0.01909 -2.98357 D22 3.10160 0.00149 0.00298 0.00503 0.00827 3.10987 D23 0.05887 0.00217 -0.00009 0.00890 0.00905 0.06792 D24 -0.12879 0.00148 -0.00238 0.03644 0.03397 -0.09482 D25 3.01315 0.00206 -0.00262 0.04591 0.04320 3.05635 D26 -3.14002 0.00061 0.00050 -0.00031 0.00029 -3.13974 D27 0.00191 0.00118 0.00026 0.00917 0.00952 0.01143 D28 0.29922 0.00405 -0.02487 0.10289 0.07748 0.37671 D29 3.07940 0.00010 0.00396 0.00762 0.01153 3.09093 D30 -1.38138 0.00627 -0.01743 0.07169 0.05447 -1.32692 D31 -2.94204 0.00451 -0.02137 0.10246 0.08060 -2.86144 D32 -0.16187 0.00055 0.00746 0.00719 0.01464 -0.14722 D33 1.66054 0.00673 -0.01392 0.07125 0.05758 1.71812 D34 -0.01721 -0.00061 0.00168 -0.01049 -0.00879 -0.02600 D35 3.12248 -0.00069 0.00308 -0.01652 -0.01343 3.10906 D36 -3.05230 -0.00063 -0.00217 -0.00821 -0.01039 -3.06269 D37 0.08740 -0.00072 -0.00077 -0.01425 -0.01503 0.07237 D38 -0.32437 -0.00508 0.02324 -0.10512 -0.08177 -0.40614 D39 2.93911 -0.00325 0.01823 -0.07331 -0.05529 2.88382 D40 -3.09074 -0.00017 -0.00648 -0.00293 -0.00917 -3.09991 D41 0.17274 0.00166 -0.01149 0.02887 0.01732 0.19006 D42 1.32971 -0.01008 0.00998 -0.09280 -0.08291 1.24681 D43 -1.68999 -0.00825 0.00497 -0.06099 -0.05642 -1.74641 D44 -1.30878 0.00478 0.00236 0.03547 0.03850 -1.27028 D45 1.14278 0.00210 -0.00472 0.01665 0.01236 1.15513 D46 2.81759 0.00612 0.00503 0.05498 0.06137 2.87896 D47 -1.01403 0.00344 -0.00205 0.03616 0.03522 -0.97881 D48 0.71062 0.00238 0.00275 0.02958 0.03204 0.74266 D49 -3.12101 -0.00030 -0.00433 0.01076 0.00590 -3.11511 D50 -0.05583 0.00026 0.00677 -0.02256 -0.01519 -0.07103 D51 1.82582 0.00566 -0.04316 0.06656 0.02267 1.84849 Item Value Threshold Converged? Maximum Force 0.052314 0.000450 NO RMS Force 0.010677 0.000300 NO Maximum Displacement 0.210218 0.001800 NO RMS Displacement 0.068497 0.001200 NO Predicted change in Energy=-1.735438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211757 -1.594641 1.553132 2 6 0 0.969444 -1.502492 0.366408 3 6 0 1.856405 -0.348097 0.080275 4 6 0 1.425086 0.920600 0.716604 5 6 0 0.224953 0.816367 1.597205 6 6 0 -0.180007 -0.408351 2.164521 7 1 0 3.192542 -1.374368 -1.226517 8 1 0 -0.195302 -2.534254 1.904764 9 1 0 1.245465 -2.436355 -0.142782 10 6 0 2.886616 -0.446164 -0.766496 11 6 0 1.976508 2.107329 0.449675 12 1 0 -0.048929 1.756455 2.099098 13 1 0 -0.898010 -0.435633 2.980540 14 1 0 2.799799 2.243055 -0.235425 15 16 0 -1.066646 0.705931 -0.126594 16 8 0 -1.029676 2.056038 -0.614000 17 8 0 -0.490455 -0.639219 -0.538851 18 1 0 3.503429 0.392862 -1.053990 19 1 0 1.637928 3.032485 0.895383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410991 0.000000 3 C 2.535359 1.483644 0.000000 4 C 2.915199 2.490306 1.483423 0.000000 5 C 2.411447 2.728779 2.513700 1.492193 0.000000 6 C 1.390884 2.398248 2.914564 2.537498 1.409175 7 H 4.081672 2.737881 2.132182 3.488051 4.645353 8 H 1.082689 2.188083 3.509636 3.996673 3.390851 9 H 2.157118 1.098891 2.187196 3.469864 3.827428 10 C 3.722170 2.464721 1.337151 2.490723 3.776972 11 C 4.246945 3.748589 2.485960 1.335531 2.459949 12 H 3.405272 3.828842 3.483544 2.186930 1.100306 13 H 2.147644 3.385153 4.000750 3.515899 2.177651 14 H 4.962339 4.212069 2.775559 2.131919 3.467535 15 S 3.122247 3.043985 3.114160 2.639278 2.156828 16 O 4.423242 4.197715 3.819861 3.014229 2.828481 17 O 2.404647 1.922508 2.444549 2.771011 2.682029 18 H 4.645682 3.468570 2.132667 2.780831 4.237522 19 H 4.886398 4.614401 3.484317 2.130098 2.720336 6 7 8 9 10 6 C 0.000000 7 H 4.879181 0.000000 8 H 2.141768 4.756863 0.000000 9 H 3.386505 2.468483 2.505562 0.000000 10 C 4.242224 1.080172 4.581918 2.653914 0.000000 11 C 3.730938 4.050997 5.327132 4.640097 2.971144 12 H 2.169757 5.600794 4.297601 4.927589 4.656242 13 H 1.087272 5.942488 2.460752 4.283983 5.325766 14 H 4.654990 3.771241 6.031063 4.931675 2.742530 15 S 2.697584 4.866020 3.922302 3.901292 4.167143 16 O 3.809899 5.474485 5.301993 5.057658 4.649904 17 O 2.730916 3.818088 3.106369 2.529819 3.390236 18 H 4.956658 1.802642 5.568020 3.732717 1.080313 19 H 4.093281 5.132215 5.947114 5.580325 4.052414 11 12 13 14 15 11 C 0.000000 12 H 2.635546 0.000000 13 H 4.597258 2.510603 0.000000 14 H 1.079626 3.715108 5.584943 0.000000 15 S 3.399527 2.663279 3.314497 4.162209 0.000000 16 O 3.189228 2.900434 4.375669 3.852683 1.435869 17 O 3.821861 3.590679 3.548755 4.384671 1.520323 18 H 2.744430 4.941720 6.027977 2.142045 4.673720 19 H 1.081298 2.433653 4.775636 1.803294 3.711065 16 17 18 19 16 O 0.000000 17 O 2.749694 0.000000 18 H 4.848586 4.157123 0.000000 19 H 3.216799 4.479782 3.774620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.700820 -2.020559 0.511164 2 6 0 1.321561 -1.170368 -0.428385 3 6 0 1.525340 0.277018 -0.173931 4 6 0 0.520497 0.880410 0.735329 5 6 0 -0.477301 -0.071871 1.304715 6 6 0 -0.228815 -1.456987 1.378761 7 1 0 3.201672 0.527038 -1.467607 8 1 0 0.808136 -3.097217 0.472367 9 1 0 2.025384 -1.618791 -1.143307 10 6 0 2.474924 0.974902 -0.805771 11 6 0 0.416345 2.193393 0.956395 12 1 0 -1.182290 0.385220 2.015159 13 1 0 -0.844808 -2.102551 2.000017 14 1 0 1.069641 2.928055 0.510225 15 16 0 -1.535955 -0.131429 -0.573479 16 8 0 -2.166868 1.158104 -0.601284 17 8 0 -0.368729 -0.811393 -1.271056 18 1 0 2.599295 2.042816 -0.700092 19 1 0 -0.337217 2.628982 1.597964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3652809 1.1320322 0.9100161 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9539825103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 0.010702 -0.003212 -0.031751 Ang= 3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.195905276956E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0006 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 0.003095423 0.001967799 -0.001396608 2 6 -0.004757560 0.000448605 0.004089981 3 6 -0.006553504 0.003260695 0.002442420 4 6 -0.007129176 -0.005304758 0.005640714 5 6 -0.003642910 0.004493050 0.002503780 6 6 0.006575431 0.004703528 0.000582400 7 1 -0.000354771 -0.000045580 -0.001245349 8 1 0.002296118 -0.003005263 -0.001779275 9 1 -0.009065199 0.003851996 -0.005967749 10 6 0.003996193 -0.002516316 -0.000415478 11 6 0.005423471 0.005889907 0.001135076 12 1 0.000196539 -0.002777979 0.000202752 13 1 0.001603026 0.002117398 0.003043181 14 1 0.000787419 0.000482790 0.000333996 15 16 0.007838121 -0.016730990 -0.004716065 16 8 0.001570880 -0.007660329 -0.002302537 17 8 -0.003072633 0.010068553 -0.002248865 18 1 0.001183732 0.000299325 0.000668583 19 1 0.000009402 0.000457572 -0.000570958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016730990 RMS 0.004479672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017624293 RMS 0.003484679 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.05D-02 DEPred=-1.74D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 8.4853D-01 1.1293D+00 Trust test= 1.18D+00 RLast= 3.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01204 0.01428 0.01724 0.02086 0.02265 Eigenvalues --- 0.02658 0.02822 0.02835 0.02836 0.02838 Eigenvalues --- 0.02910 0.04638 0.04859 0.05013 0.06072 Eigenvalues --- 0.08217 0.09412 0.10306 0.12411 0.14635 Eigenvalues --- 0.15428 0.15636 0.15691 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.17163 0.18336 0.21384 Eigenvalues --- 0.22134 0.24767 0.25195 0.30503 0.34030 Eigenvalues --- 0.34713 0.34734 0.34806 0.34915 0.35825 Eigenvalues --- 0.35956 0.35986 0.36016 0.36097 0.42202 Eigenvalues --- 0.51305 0.55549 0.55768 0.56438 0.65195 Eigenvalues --- 1.16530 RFO step: Lambda=-7.68354113D-03 EMin= 1.20362615D-02 Quartic linear search produced a step of 0.38862. Iteration 1 RMS(Cart)= 0.07098232 RMS(Int)= 0.00182234 Iteration 2 RMS(Cart)= 0.00218761 RMS(Int)= 0.00076282 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00076282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66639 -0.00371 -0.02130 0.00724 -0.01326 2.65313 R2 2.62839 0.00335 -0.00850 0.02098 0.01312 2.64152 R3 2.04598 0.00117 -0.00273 0.00610 0.00337 2.04936 R4 2.80368 -0.00044 -0.02210 0.01802 -0.00360 2.80008 R5 2.07660 -0.00279 -0.00856 -0.00533 -0.01389 2.06271 R6 3.63301 -0.00636 -0.03230 -0.07487 -0.10782 3.52520 R7 2.80326 -0.00058 -0.00615 0.01135 0.00538 2.80864 R8 2.52685 0.00451 -0.00418 0.01305 0.00886 2.53571 R9 2.81984 -0.00490 -0.04754 0.01371 -0.03418 2.78565 R10 2.52379 0.00846 -0.01006 0.02592 0.01587 2.53965 R11 2.66296 -0.00533 -0.02879 0.00789 -0.02108 2.64187 R12 2.07928 -0.00233 -0.01479 0.00040 -0.01439 2.06488 R13 4.07581 0.00606 -0.00578 0.04606 0.04042 4.11623 R14 2.05465 0.00117 -0.00364 0.00671 0.00307 2.05772 R15 2.04123 0.00047 0.00050 0.00142 0.00192 2.04315 R16 2.04150 0.00073 0.00070 0.00226 0.00296 2.04446 R17 2.04020 0.00045 -0.00083 0.00217 0.00134 2.04153 R18 2.04336 0.00015 -0.00166 0.00162 -0.00004 2.04331 R19 2.71340 -0.00638 -0.00439 -0.00383 -0.00822 2.70518 R20 2.87299 -0.01762 -0.02203 -0.03308 -0.05599 2.81700 A1 2.05472 0.00062 0.00470 0.00155 0.00582 2.06054 A2 2.13143 -0.00418 -0.01929 -0.01887 -0.03796 2.09347 A3 2.08465 0.00337 0.01469 0.01668 0.03161 2.11625 A4 2.13418 -0.00355 -0.02089 -0.02391 -0.04565 2.08853 A5 2.05907 0.00127 0.00964 0.01142 0.02216 2.08123 A6 1.58838 0.00405 0.01850 0.03303 0.05355 1.64193 A7 2.00612 0.00229 0.01160 0.01877 0.03052 2.03664 A8 1.58457 0.00184 0.00320 0.02699 0.03216 1.61673 A9 1.93280 -0.00691 -0.02914 -0.08225 -0.11165 1.82116 A10 1.99205 0.00113 0.00661 0.00871 0.01492 2.00697 A11 2.12429 -0.00191 -0.01179 -0.00422 -0.01625 2.10804 A12 2.16323 0.00078 0.00630 -0.00227 0.00381 2.16705 A13 2.01225 -0.00047 0.00179 -0.00526 -0.00465 2.00760 A14 2.15817 -0.00086 0.01128 -0.00879 0.00290 2.16106 A15 2.10842 0.00130 -0.01302 0.01676 0.00409 2.11251 A16 2.12871 0.00014 -0.00910 -0.01749 -0.02855 2.10016 A17 1.99292 -0.00059 -0.00336 0.01248 0.00894 2.00187 A18 1.58435 -0.00240 -0.00533 -0.00052 -0.00442 1.57993 A19 2.07989 -0.00034 0.00282 -0.00525 -0.00287 2.07702 A20 1.67616 -0.00155 0.01116 0.00202 0.01256 1.68872 A21 1.83304 0.00599 0.01780 0.02180 0.03884 1.87187 A22 2.07528 -0.00071 0.00297 0.00033 0.00180 2.07708 A23 2.08806 0.00202 0.01062 0.00631 0.01754 2.10560 A24 2.11032 -0.00153 -0.01489 -0.00693 -0.02113 2.08919 A25 2.15427 0.00037 0.00025 0.00281 0.00305 2.15732 A26 2.15491 -0.00011 -0.00116 0.00004 -0.00113 2.15378 A27 1.97397 -0.00026 0.00090 -0.00280 -0.00191 1.97207 A28 2.15723 0.00036 0.00035 0.00263 0.00297 2.16020 A29 2.15148 0.00036 -0.00178 0.00430 0.00251 2.15399 A30 1.97446 -0.00072 0.00142 -0.00687 -0.00546 1.96899 A31 1.78006 -0.00062 -0.00187 0.01000 0.01055 1.79060 A32 1.60587 0.00657 0.02011 0.03463 0.05474 1.66061 A33 2.38931 -0.00441 -0.01566 -0.04380 -0.06025 2.32905 A34 2.16206 -0.00265 -0.01770 -0.01696 -0.03668 2.12538 D1 0.49392 0.00309 0.00689 0.03469 0.04058 0.53450 D2 -3.09799 0.00377 0.01127 0.05576 0.06664 -3.03135 D3 -1.10428 -0.00153 -0.00940 -0.01731 -0.02572 -1.13000 D4 -2.81724 0.00221 0.00914 0.03206 0.04027 -2.77697 D5 -0.12596 0.00289 0.01352 0.05313 0.06633 -0.05963 D6 1.86775 -0.00241 -0.00715 -0.01994 -0.02602 1.84172 D7 -0.03013 -0.00038 0.00862 0.00716 0.01592 -0.01421 D8 2.96502 -0.00223 -0.00334 0.00439 0.00084 2.96586 D9 -3.00686 0.00123 0.00990 0.01325 0.02326 -2.98361 D10 -0.01171 -0.00062 -0.00205 0.01048 0.00818 -0.00353 D11 -0.49364 -0.00329 -0.00706 -0.03006 -0.03647 -0.53011 D12 2.73581 -0.00332 -0.01909 -0.05690 -0.07531 2.66051 D13 3.08573 -0.00377 -0.01119 -0.04922 -0.06054 3.02519 D14 0.03200 -0.00380 -0.02322 -0.07606 -0.09938 -0.06738 D15 1.10666 0.00256 0.01719 0.02532 0.04230 1.14896 D16 -1.94707 0.00253 0.00516 -0.00152 0.00346 -1.94361 D17 1.09043 -0.00162 -0.00683 -0.00035 -0.00614 1.08429 D18 -1.04419 0.00176 0.01394 0.02187 0.03413 -1.01006 D19 -3.08869 -0.00008 0.00602 0.00698 0.01188 -3.07682 D20 0.05838 0.00059 -0.00772 -0.01474 -0.02282 0.03556 D21 -2.98357 0.00088 -0.00742 -0.04669 -0.05478 -3.03835 D22 3.10987 0.00046 0.00321 0.01270 0.01638 3.12625 D23 0.06792 0.00076 0.00352 -0.01926 -0.01558 0.05234 D24 -0.09482 0.00101 0.01320 0.04043 0.05353 -0.04129 D25 3.05635 0.00102 0.01679 0.03464 0.05133 3.10768 D26 -3.13974 0.00098 0.00011 0.01035 0.01056 -3.12918 D27 0.01143 0.00099 0.00370 0.00456 0.00836 0.01979 D28 0.37671 0.00354 0.03011 0.06071 0.09021 0.46692 D29 3.09093 0.00147 0.00448 0.03461 0.03849 3.12941 D30 -1.32692 0.00687 0.02117 0.06035 0.08091 -1.24601 D31 -2.86144 0.00312 0.03132 0.09014 0.12114 -2.74030 D32 -0.14722 0.00105 0.00569 0.06403 0.06942 -0.07780 D33 1.71812 0.00645 0.02238 0.08978 0.11184 1.82996 D34 -0.02600 -0.00080 -0.00342 -0.00030 -0.00354 -0.02954 D35 3.10906 -0.00062 -0.00522 0.01166 0.00663 3.11568 D36 -3.06269 -0.00038 -0.00404 -0.03265 -0.03686 -3.09955 D37 0.07237 -0.00020 -0.00584 -0.02068 -0.02670 0.04567 D38 -0.40614 -0.00383 -0.03178 -0.05900 -0.09067 -0.49681 D39 2.88382 -0.00227 -0.02149 -0.05735 -0.07907 2.80476 D40 -3.09991 -0.00161 -0.00356 -0.03557 -0.03914 -3.13904 D41 0.19006 -0.00005 0.00673 -0.03392 -0.02754 0.16252 D42 1.24681 -0.00764 -0.03222 -0.06110 -0.09277 1.15404 D43 -1.74641 -0.00608 -0.02193 -0.05945 -0.08117 -1.82758 D44 -1.27028 0.00312 0.01496 0.03467 0.04829 -1.22200 D45 1.15513 0.00064 0.00480 0.00361 0.00845 1.16359 D46 2.87896 0.00344 0.02385 0.05222 0.07669 2.95565 D47 -0.97881 0.00095 0.01369 0.02116 0.03686 -0.94195 D48 0.74266 0.00263 0.01245 0.05065 0.06216 0.80482 D49 -3.11511 0.00015 0.00229 0.01959 0.02233 -3.09278 D50 -0.07103 -0.00001 -0.00590 -0.01133 -0.01667 -0.08769 D51 1.84849 0.00473 0.00881 0.02507 0.03181 1.88030 Item Value Threshold Converged? Maximum Force 0.017624 0.000450 NO RMS Force 0.003485 0.000300 NO Maximum Displacement 0.274650 0.001800 NO RMS Displacement 0.071106 0.001200 NO Predicted change in Energy=-7.112761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240279 -1.568598 1.559059 2 6 0 0.923407 -1.485539 0.335299 3 6 0 1.806838 -0.326896 0.065767 4 6 0 1.399243 0.940566 0.726377 5 6 0 0.205865 0.840089 1.585873 6 6 0 -0.130595 -0.376262 2.187322 7 1 0 3.135208 -1.364721 -1.250966 8 1 0 -0.123517 -2.527330 1.912002 9 1 0 1.130531 -2.400352 -0.222982 10 6 0 2.853298 -0.440187 -0.766475 11 6 0 2.002790 2.122434 0.514104 12 1 0 -0.081963 1.772123 2.078252 13 1 0 -0.798921 -0.386459 3.046935 14 1 0 2.855648 2.252988 -0.136056 15 16 0 -1.064356 0.617939 -0.169636 16 8 0 -1.012561 1.921323 -0.759339 17 8 0 -0.513450 -0.709239 -0.566211 18 1 0 3.507034 0.384625 -1.017034 19 1 0 1.686130 3.045043 0.980661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403977 0.000000 3 C 2.495166 1.481740 0.000000 4 C 2.886600 2.503068 1.486270 0.000000 5 C 2.409081 2.736302 2.497137 1.474104 0.000000 6 C 1.397830 2.402375 2.873513 2.491747 1.398018 7 H 4.039606 2.724500 2.139027 3.498258 4.635720 8 H 1.084474 2.160409 3.460746 3.968729 3.399171 9 H 2.158711 1.091540 2.199997 3.483565 3.824581 10 C 3.675498 2.455839 1.341842 2.499872 3.765840 11 C 4.221622 3.770214 2.497722 1.343927 2.453985 12 H 3.396147 3.828971 3.467498 2.170950 1.092689 13 H 2.165910 3.395197 3.959910 3.460912 2.156087 14 H 4.931337 4.234656 2.792227 2.141811 3.461600 15 S 3.077564 2.937819 3.031812 2.641259 2.178216 16 O 4.373113 4.068527 3.699230 2.997671 2.855459 17 O 2.413167 1.865455 2.435019 2.837434 2.747598 18 H 4.595979 3.464311 2.137612 2.791297 4.228510 19 H 4.869364 4.639441 3.495936 2.139109 2.723837 6 7 8 9 10 6 C 0.000000 7 H 4.844001 0.000000 8 H 2.168628 4.687783 0.000000 9 H 3.390715 2.479518 2.479298 0.000000 10 C 4.199121 1.081189 4.515731 2.665625 0.000000 11 C 3.687068 4.069163 5.300529 4.664732 2.988355 12 H 2.151701 5.592287 4.302867 4.916845 4.647853 13 H 1.088897 5.908157 2.515467 4.297780 5.280500 14 H 4.607459 3.795918 5.993446 4.963583 2.765976 15 S 2.723159 4.768286 3.887301 3.732352 4.101689 16 O 3.839215 5.314487 5.264691 4.853596 4.530082 17 O 2.799892 3.769781 3.098233 2.383347 3.383413 18 H 4.907056 1.803660 5.499057 3.746249 1.081880 19 H 4.057320 5.150340 5.932416 5.604442 4.069593 11 12 13 14 15 11 C 0.000000 12 H 2.629728 0.000000 13 H 4.534243 2.472216 0.000000 14 H 1.080332 3.709979 5.518513 0.000000 15 S 3.484019 2.711132 3.380177 4.247463 0.000000 16 O 3.279397 2.990016 4.456368 3.932114 1.431518 17 O 3.939151 3.651920 3.638750 4.506732 1.490694 18 H 2.761723 4.938304 5.970902 2.165920 4.655118 19 H 1.081275 2.439504 4.713827 1.800605 3.844371 16 17 18 19 16 O 0.000000 17 O 2.684449 0.000000 18 H 4.780647 4.190951 0.000000 19 H 3.401951 4.617964 3.792664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.533995 -2.018373 0.589959 2 6 0 1.120806 -1.287827 -0.455558 3 6 0 1.475231 0.135664 -0.246730 4 6 0 0.606453 0.864655 0.713892 5 6 0 -0.445128 0.048442 1.347103 6 6 0 -0.271692 -1.330143 1.501625 7 1 0 3.095580 0.166011 -1.642791 8 1 0 0.579212 -3.101894 0.585214 9 1 0 1.667254 -1.819661 -1.236588 10 6 0 2.476040 0.702657 -0.937700 11 6 0 0.694836 2.184854 0.949273 12 1 0 -1.073003 0.586780 2.061200 13 1 0 -0.876099 -1.871968 2.227446 14 1 0 1.422993 2.830941 0.480791 15 16 0 -1.537702 -0.040120 -0.535199 16 8 0 -2.006998 1.303715 -0.687227 17 8 0 -0.511840 -0.854371 -1.247078 18 1 0 2.750777 1.744629 -0.841375 19 1 0 0.043982 2.712758 1.632547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364454 1.1403145 0.9398025 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5277605872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998531 0.022222 -0.015826 0.046815 Ang= 6.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.113717530270E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 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 -0.004890063 0.001700955 0.010083784 2 6 -0.006230394 0.005176824 -0.005194241 3 6 0.006404182 0.004612779 -0.004066526 4 6 0.007071677 0.004122716 -0.004801080 5 6 -0.004232451 0.006787523 0.001246846 6 6 0.000302359 -0.011750740 0.001612268 7 1 -0.000533443 0.000421780 -0.000193970 8 1 0.000668762 -0.000116813 0.001510325 9 1 -0.004611373 0.001066520 -0.004489039 10 6 0.000049651 0.000148145 0.002336782 11 6 0.002220396 -0.002983875 0.001649873 12 1 -0.002296744 0.001213565 0.000296994 13 1 0.001699813 -0.001017847 0.002110255 14 1 -0.000346498 -0.000334538 0.000264287 15 16 -0.003455929 0.002979857 0.000044026 16 8 0.001119484 -0.002037864 -0.001584008 17 8 0.007306446 -0.009248551 -0.000823772 18 1 0.000058602 -0.000181579 0.000459603 19 1 -0.000304479 -0.000558856 -0.000462408 ------------------------------------------------------------------- Cartesian Forces: Max 0.011750740 RMS 0.003859000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009625776 RMS 0.002413951 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.22D-03 DEPred=-7.11D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.4270D+00 1.3379D+00 Trust test= 1.16D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01174 0.01421 0.01615 0.02041 0.02246 Eigenvalues --- 0.02543 0.02802 0.02835 0.02837 0.02839 Eigenvalues --- 0.02887 0.03741 0.04780 0.05030 0.05895 Eigenvalues --- 0.07970 0.08703 0.10542 0.12852 0.14323 Eigenvalues --- 0.15190 0.15618 0.15919 0.16000 0.16000 Eigenvalues --- 0.16001 0.16055 0.17060 0.18315 0.21745 Eigenvalues --- 0.22260 0.24896 0.25309 0.30506 0.34676 Eigenvalues --- 0.34725 0.34805 0.34916 0.35820 0.35867 Eigenvalues --- 0.35968 0.35990 0.36024 0.36323 0.42503 Eigenvalues --- 0.52154 0.55178 0.56431 0.61539 0.70280 Eigenvalues --- 1.16380 RFO step: Lambda=-4.19236677D-03 EMin= 1.17364293D-02 Quartic linear search produced a step of 0.49254. Iteration 1 RMS(Cart)= 0.06829057 RMS(Int)= 0.00185263 Iteration 2 RMS(Cart)= 0.00218679 RMS(Int)= 0.00080128 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00080128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65313 0.00943 -0.00653 0.01848 0.01286 2.66600 R2 2.64152 -0.00550 0.00646 -0.02622 -0.01892 2.62259 R3 2.04936 0.00037 0.00166 -0.00039 0.00128 2.05063 R4 2.80008 0.00640 -0.00177 0.01581 0.01477 2.81486 R5 2.06271 0.00053 -0.00684 0.00093 -0.00592 2.05680 R6 3.52520 -0.00793 -0.05310 -0.08752 -0.14112 3.38408 R7 2.80864 -0.00184 0.00265 -0.00858 -0.00540 2.80325 R8 2.53571 -0.00198 0.00437 -0.00866 -0.00429 2.53142 R9 2.78565 0.00878 -0.01684 0.02377 0.00665 2.79230 R10 2.53965 -0.00293 0.00782 -0.01471 -0.00690 2.53276 R11 2.64187 0.00963 -0.01039 0.02065 0.01015 2.65202 R12 2.06488 0.00177 -0.00709 0.00372 -0.00337 2.06151 R13 4.11623 0.00392 0.01991 0.02608 0.04561 4.16184 R14 2.05772 0.00063 0.00151 0.00036 0.00187 2.05959 R15 2.04315 -0.00041 0.00095 -0.00178 -0.00084 2.04231 R16 2.04446 -0.00021 0.00146 -0.00108 0.00038 2.04484 R17 2.04153 -0.00047 0.00066 -0.00250 -0.00184 2.03969 R18 2.04331 -0.00059 -0.00002 -0.00296 -0.00298 2.04033 R19 2.70518 -0.00116 -0.00405 -0.00007 -0.00412 2.70106 R20 2.81700 0.00382 -0.02758 0.00607 -0.02287 2.79413 A1 2.06054 -0.00030 0.00287 -0.00530 -0.00293 2.05760 A2 2.09347 0.00110 -0.01870 0.01077 -0.00770 2.08577 A3 2.11625 -0.00084 0.01557 -0.00491 0.01096 2.12721 A4 2.08853 0.00012 -0.02248 -0.00627 -0.03064 2.05789 A5 2.08123 0.00012 0.01092 0.00582 0.01808 2.09931 A6 1.64193 0.00231 0.02638 0.02766 0.05609 1.69803 A7 2.03664 -0.00043 0.01503 -0.00043 0.01535 2.05199 A8 1.61673 0.00250 0.01584 0.02940 0.04697 1.66370 A9 1.82116 -0.00434 -0.05499 -0.05562 -0.11124 1.70992 A10 2.00697 -0.00061 0.00735 -0.00604 0.00088 2.00785 A11 2.10804 0.00119 -0.00801 0.00604 -0.00230 2.10574 A12 2.16705 -0.00057 0.00188 0.00095 0.00251 2.16956 A13 2.00760 -0.00035 -0.00229 -0.00419 -0.00791 1.99969 A14 2.16106 -0.00230 0.00143 -0.00634 -0.00460 2.15646 A15 2.11251 0.00265 0.00202 0.01181 0.01413 2.12664 A16 2.10016 -0.00071 -0.01406 -0.01373 -0.03007 2.07009 A17 2.00187 0.00021 0.00441 0.00702 0.01157 2.01343 A18 1.57993 -0.00016 -0.00218 0.00435 0.00351 1.58343 A19 2.07702 0.00002 -0.00141 0.00104 -0.00001 2.07701 A20 1.68872 -0.00014 0.00619 0.00820 0.01425 1.70296 A21 1.87187 0.00123 0.01913 -0.00237 0.01583 1.88770 A22 2.07708 -0.00033 0.00089 0.00070 0.00002 2.07710 A23 2.10560 -0.00114 0.00864 -0.00826 0.00115 2.10675 A24 2.08919 0.00144 -0.01041 0.00983 0.00017 2.08936 A25 2.15732 -0.00008 0.00150 -0.00122 0.00028 2.15760 A26 2.15378 -0.00009 -0.00056 -0.00108 -0.00164 2.15213 A27 1.97207 0.00017 -0.00094 0.00232 0.00138 1.97344 A28 2.16020 -0.00018 0.00146 -0.00224 -0.00080 2.15940 A29 2.15399 -0.00019 0.00124 -0.00270 -0.00149 2.15250 A30 1.96899 0.00038 -0.00269 0.00499 0.00228 1.97127 A31 1.79060 0.00107 0.00520 0.00714 0.01451 1.80511 A32 1.66061 0.00060 0.02696 0.00259 0.02853 1.68915 A33 2.32905 -0.00195 -0.02968 -0.02633 -0.05628 2.27277 A34 2.12538 -0.00076 -0.01807 -0.00503 -0.02474 2.10064 D1 0.53450 0.00279 0.01998 0.04014 0.05917 0.59367 D2 -3.03135 0.00219 0.03282 0.03773 0.07010 -2.96125 D3 -1.13000 -0.00146 -0.01267 -0.00912 -0.02160 -1.15160 D4 -2.77697 0.00245 0.01983 0.04322 0.06239 -2.71457 D5 -0.05963 0.00185 0.03267 0.04082 0.07332 0.01369 D6 1.84172 -0.00180 -0.01282 -0.00604 -0.01838 1.82335 D7 -0.01421 -0.00011 0.00784 -0.00366 0.00418 -0.01003 D8 2.96586 -0.00015 0.00041 0.01337 0.01397 2.97983 D9 -2.98361 0.00004 0.01145 -0.00838 0.00282 -2.98078 D10 -0.00353 0.00000 0.00403 0.00864 0.01261 0.00908 D11 -0.53011 -0.00250 -0.01796 -0.03063 -0.04769 -0.57780 D12 2.66051 -0.00260 -0.03709 -0.05113 -0.08753 2.57298 D13 3.02519 -0.00204 -0.02982 -0.02981 -0.05936 2.96582 D14 -0.06738 -0.00215 -0.04895 -0.05031 -0.09920 -0.16658 D15 1.14896 0.00163 0.02083 0.01766 0.03883 1.18778 D16 -1.94361 0.00153 0.00171 -0.00284 -0.00101 -1.94462 D17 1.08429 0.00022 -0.00302 0.01416 0.01285 1.09714 D18 -1.01006 -0.00038 0.01681 0.01467 0.02908 -0.98098 D19 -3.07682 0.00011 0.00585 0.01644 0.02162 -3.05520 D20 0.03556 -0.00001 -0.01124 -0.01067 -0.02210 0.01346 D21 -3.03835 -0.00014 -0.02698 -0.03268 -0.06000 -3.09835 D22 3.12625 0.00016 0.00807 0.01077 0.01924 -3.13770 D23 0.05234 0.00003 -0.00767 -0.01124 -0.01866 0.03367 D24 -0.04129 0.00054 0.02636 0.02259 0.04905 0.00776 D25 3.10768 0.00043 0.02528 0.01968 0.04505 -3.13046 D26 -3.12918 0.00042 0.00520 0.00031 0.00542 -3.12376 D27 0.01979 0.00031 0.00412 -0.00260 0.00142 0.02121 D28 0.46692 0.00214 0.04443 0.04260 0.08625 0.55316 D29 3.12941 0.00113 0.01896 0.03107 0.04916 -3.10461 D30 -1.24601 0.00246 0.03985 0.03176 0.07071 -1.17530 D31 -2.74030 0.00206 0.05967 0.06319 0.12265 -2.61765 D32 -0.07780 0.00105 0.03419 0.05166 0.08557 0.00776 D33 1.82996 0.00238 0.05508 0.05235 0.10712 1.93707 D34 -0.02954 -0.00004 -0.00174 0.01441 0.01299 -0.01655 D35 3.11568 -0.00037 0.00326 -0.00042 0.00317 3.11885 D36 -3.09955 -0.00005 -0.01816 -0.00822 -0.02670 -3.12625 D37 0.04567 -0.00038 -0.01315 -0.02305 -0.03652 0.00915 D38 -0.49681 -0.00211 -0.04466 -0.03741 -0.08170 -0.57851 D39 2.80476 -0.00183 -0.03894 -0.05257 -0.09148 2.71327 D40 -3.13904 -0.00109 -0.01928 -0.02675 -0.04594 3.09820 D41 0.16252 -0.00081 -0.01356 -0.04191 -0.05572 0.10680 D42 1.15404 -0.00249 -0.04569 -0.02970 -0.07462 1.07942 D43 -1.82758 -0.00221 -0.03998 -0.04486 -0.08440 -1.91198 D44 -1.22200 0.00121 0.02378 0.03371 0.05613 -1.16587 D45 1.16359 -0.00026 0.00416 0.00876 0.01244 1.17603 D46 2.95565 0.00196 0.03778 0.04630 0.08481 3.04046 D47 -0.94195 0.00049 0.01816 0.02135 0.04112 -0.90083 D48 0.80482 0.00158 0.03062 0.04229 0.07243 0.87725 D49 -3.09278 0.00011 0.01100 0.01734 0.02874 -3.06404 D50 -0.08769 -0.00026 -0.00821 -0.01818 -0.02591 -0.11361 D51 1.88030 0.00099 0.01567 -0.01801 -0.00420 1.87610 Item Value Threshold Converged? Maximum Force 0.009626 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.258659 0.001800 NO RMS Displacement 0.068354 0.001200 NO Predicted change in Energy=-3.651179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261001 -1.543088 1.572862 2 6 0 0.871395 -1.454353 0.304061 3 6 0 1.769470 -0.295240 0.041949 4 6 0 1.384200 0.964411 0.724126 5 6 0 0.177533 0.860569 1.570614 6 6 0 -0.094042 -0.360588 2.206639 7 1 0 3.091709 -1.341750 -1.270375 8 1 0 -0.054859 -2.511316 1.947449 9 1 0 1.013098 -2.348233 -0.300533 10 6 0 2.830210 -0.422259 -0.766226 11 6 0 2.042718 2.121578 0.570299 12 1 0 -0.138304 1.788286 2.049844 13 1 0 -0.699691 -0.374817 3.112641 14 1 0 2.918235 2.234872 -0.050704 15 16 0 -1.078965 0.545850 -0.210542 16 8 0 -1.002192 1.797634 -0.896215 17 8 0 -0.533480 -0.778630 -0.577191 18 1 0 3.515848 0.387514 -0.978518 19 1 0 1.747023 3.041106 1.052773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410784 0.000000 3 C 2.485216 1.489558 0.000000 4 C 2.875671 2.507956 1.483415 0.000000 5 C 2.405107 2.728454 2.491380 1.477624 0.000000 6 C 1.387816 2.397538 2.857066 2.477633 1.403391 7 H 4.017144 2.724211 2.136749 3.494568 4.627511 8 H 1.085149 2.162370 3.445301 3.955767 3.400826 9 H 2.173366 1.088410 2.214537 3.487299 3.807331 10 C 3.650812 2.459205 1.339571 2.496988 3.760740 11 C 4.196359 3.772289 2.488941 1.340278 2.463674 12 H 3.388955 3.818633 3.465880 2.180440 1.090905 13 H 2.158403 3.394382 3.941096 3.441095 2.161838 14 H 4.895900 4.233886 2.780236 2.137216 3.468260 15 S 3.056093 2.840692 2.980732 2.667579 2.202351 16 O 4.341938 3.940357 3.597552 3.002438 2.890517 17 O 2.416263 1.790777 2.433224 2.899848 2.793847 18 H 4.564076 3.468517 2.134793 2.788499 4.226843 19 H 4.847019 4.640737 3.486183 2.133614 2.736092 6 7 8 9 10 6 C 0.000000 7 H 4.816774 0.000000 8 H 2.166643 4.650072 0.000000 9 H 3.385617 2.504841 2.494103 0.000000 10 C 4.170489 1.080746 4.477926 2.688521 0.000000 11 C 3.661216 4.059940 5.268783 4.668799 2.979522 12 H 2.155042 5.590525 4.301631 4.894976 4.650682 13 H 1.089887 5.875415 2.517560 4.298578 5.244813 14 H 4.572288 3.782845 5.946276 4.969589 2.753191 15 S 2.763054 4.699022 3.879689 3.572190 4.065423 16 O 3.887205 5.172597 5.248897 4.648058 4.430815 17 O 2.849136 3.733579 3.099208 2.220833 3.387794 18 H 4.871979 1.804280 5.451096 3.769314 1.082080 19 H 4.036391 5.139516 5.905642 5.604914 4.059181 11 12 13 14 15 11 C 0.000000 12 H 2.656500 0.000000 13 H 4.496253 2.474612 0.000000 14 H 1.079356 3.735528 5.468694 0.000000 15 S 3.582951 2.745512 3.469153 4.342344 0.000000 16 O 3.395156 3.070123 4.569680 4.034329 1.429337 17 O 4.045336 3.694122 3.715582 4.612236 1.478591 18 H 2.752440 4.948330 5.923638 2.151909 4.661240 19 H 1.079698 2.473493 4.679529 1.799837 3.975987 16 17 18 19 16 O 0.000000 17 O 2.637916 0.000000 18 H 4.733698 4.232967 0.000000 19 H 3.592069 4.737917 3.781063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.241344 -2.039107 0.636979 2 6 0 0.797166 -1.422978 -0.503967 3 6 0 1.415338 -0.077883 -0.338540 4 6 0 0.774534 0.786331 0.682745 5 6 0 -0.366445 0.164133 1.385888 6 6 0 -0.353849 -1.224306 1.589805 7 1 0 2.913525 -0.345219 -1.838429 8 1 0 0.151179 -3.119993 0.670206 9 1 0 1.121493 -2.025824 -1.350150 10 6 0 2.465113 0.287841 -1.085982 11 6 0 1.161149 2.044198 0.936995 12 1 0 -0.870067 0.801185 2.114313 13 1 0 -0.927147 -1.654961 2.410610 14 1 0 1.980586 2.532870 0.432286 15 16 0 -1.551800 0.174130 -0.470233 16 8 0 -1.761943 1.565283 -0.722299 17 8 0 -0.735459 -0.816491 -1.204052 18 1 0 2.953321 1.249219 -0.994857 19 1 0 0.679022 2.676932 1.667028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152046 1.1385481 0.9587780 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7457742517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996221 0.012860 -0.026284 0.081779 Ang= 9.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.683284497671E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0002 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 -0.005551713 -0.002680417 0.011921390 2 6 -0.010886479 0.009509152 -0.016223232 3 6 0.007486515 -0.000571256 -0.002364128 4 6 0.002827429 0.001813270 -0.001301622 5 6 -0.004205096 0.006019514 -0.007255743 6 6 -0.002553204 -0.010262802 0.003143583 7 1 -0.000013247 0.000030783 0.000027967 8 1 0.000940309 0.000342576 0.001771756 9 1 0.000366294 -0.002022264 -0.001702934 10 6 0.000656181 0.000030548 0.000569114 11 6 0.001529675 0.000415405 0.000534576 12 1 -0.001924813 0.000979522 -0.000650874 13 1 0.001278074 -0.000501736 0.001209672 14 1 -0.000006708 0.000049451 -0.000169710 15 16 -0.009723805 0.020266851 0.009660025 16 8 0.001334141 0.002625033 -0.001307425 17 8 0.018659982 -0.026208139 0.002203638 18 1 -0.000117776 0.000032640 -0.000226539 19 1 -0.000095759 0.000131866 0.000160486 ------------------------------------------------------------------- Cartesian Forces: Max 0.026208139 RMS 0.006789834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022933004 RMS 0.003324996 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.54D-03 DEPred=-3.65D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 2.2500D+00 1.3645D+00 Trust test= 1.24D+00 RLast= 4.55D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.01403 0.01451 0.01982 0.02208 Eigenvalues --- 0.02339 0.02818 0.02835 0.02839 0.02844 Eigenvalues --- 0.02866 0.03347 0.04850 0.05175 0.05819 Eigenvalues --- 0.07999 0.08704 0.10666 0.12916 0.14333 Eigenvalues --- 0.14921 0.15638 0.15944 0.16000 0.16000 Eigenvalues --- 0.16001 0.16039 0.17219 0.20068 0.21722 Eigenvalues --- 0.22130 0.24971 0.25546 0.30566 0.34689 Eigenvalues --- 0.34799 0.34832 0.34917 0.35598 0.35881 Eigenvalues --- 0.35964 0.35989 0.36021 0.36200 0.42536 Eigenvalues --- 0.52085 0.56429 0.56959 0.61883 0.74138 Eigenvalues --- 1.16893 RFO step: Lambda=-4.48468206D-03 EMin= 9.62921325D-03 Quartic linear search produced a step of 0.48083. Iteration 1 RMS(Cart)= 0.06405052 RMS(Int)= 0.00260713 Iteration 2 RMS(Cart)= 0.00289118 RMS(Int)= 0.00091774 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00091773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66600 0.01286 0.00619 0.02356 0.03063 2.69663 R2 2.62259 -0.00201 -0.00910 -0.00820 -0.01634 2.60625 R3 2.05063 0.00003 0.00061 0.00029 0.00090 2.05154 R4 2.81486 0.00536 0.00710 0.01303 0.02102 2.83588 R5 2.05680 0.00265 -0.00284 0.00594 0.00309 2.05989 R6 3.38408 -0.01232 -0.06785 -0.14726 -0.21536 3.16872 R7 2.80325 0.00333 -0.00259 0.00871 0.00706 2.81031 R8 2.53142 0.00018 -0.00206 0.00037 -0.00169 2.52973 R9 2.79230 0.00633 0.00320 0.01034 0.01342 2.80573 R10 2.53276 0.00116 -0.00332 0.00233 -0.00098 2.53178 R11 2.65202 0.01125 0.00488 0.02045 0.02535 2.67738 R12 2.06151 0.00110 -0.00162 -0.00087 -0.00249 2.05902 R13 4.16184 -0.00447 0.02193 -0.01798 0.00299 4.16483 R14 2.05959 0.00030 0.00090 0.00115 0.00205 2.06164 R15 2.04231 -0.00004 -0.00040 0.00008 -0.00032 2.04200 R16 2.04484 -0.00001 0.00018 0.00054 0.00073 2.04556 R17 2.03969 0.00010 -0.00089 0.00015 -0.00073 2.03896 R18 2.04033 0.00021 -0.00143 0.00009 -0.00134 2.03899 R19 2.70106 0.00300 -0.00198 0.00093 -0.00105 2.70000 R20 2.79413 0.02293 -0.01100 0.03603 0.02326 2.81739 A1 2.05760 -0.00123 -0.00141 -0.01029 -0.01244 2.04516 A2 2.08577 0.00195 -0.00370 0.00783 0.00441 2.09018 A3 2.12721 -0.00065 0.00527 0.00434 0.01005 2.13726 A4 2.05789 0.00034 -0.01473 -0.01350 -0.03166 2.02623 A5 2.09931 -0.00033 0.00869 0.00040 0.01051 2.10982 A6 1.69803 0.00057 0.02697 0.03225 0.06099 1.75901 A7 2.05199 -0.00071 0.00738 -0.00220 0.00653 2.05852 A8 1.66370 0.00192 0.02258 0.03795 0.06217 1.72587 A9 1.70992 -0.00072 -0.05349 -0.03201 -0.08657 1.62335 A10 2.00785 -0.00095 0.00042 -0.00979 -0.00999 1.99785 A11 2.10574 0.00076 -0.00110 0.00301 0.00187 2.10761 A12 2.16956 0.00019 0.00121 0.00685 0.00799 2.17755 A13 1.99969 0.00077 -0.00380 -0.00372 -0.00920 1.99049 A14 2.15646 -0.00072 -0.00221 0.00100 -0.00075 2.15571 A15 2.12664 -0.00004 0.00679 0.00309 0.01034 2.13698 A16 2.07009 -0.00101 -0.01446 -0.01723 -0.03448 2.03561 A17 2.01343 0.00047 0.00556 0.00234 0.00836 2.02180 A18 1.58343 0.00137 0.00169 0.01271 0.01561 1.59904 A19 2.07701 0.00006 -0.00001 0.00123 0.00175 2.07875 A20 1.70296 0.00127 0.00685 0.01396 0.02149 1.72445 A21 1.88770 -0.00179 0.00761 -0.00214 0.00424 1.89195 A22 2.07710 0.00050 0.00001 -0.00196 -0.00363 2.07346 A23 2.10675 -0.00082 0.00055 0.00182 0.00317 2.10992 A24 2.08936 0.00042 0.00008 0.00216 0.00299 2.09235 A25 2.15760 -0.00005 0.00014 0.00010 0.00022 2.15782 A26 2.15213 0.00008 -0.00079 0.00007 -0.00073 2.15141 A27 1.97344 -0.00003 0.00066 -0.00015 0.00050 1.97394 A28 2.15940 0.00006 -0.00038 0.00084 0.00044 2.15984 A29 2.15250 -0.00011 -0.00072 -0.00107 -0.00180 2.15070 A30 1.97127 0.00005 0.00109 0.00022 0.00130 1.97257 A31 1.80511 0.00060 0.00697 -0.00206 0.00593 1.81104 A32 1.68915 -0.00290 0.01372 -0.00544 0.00611 1.69526 A33 2.27277 -0.00002 -0.02706 -0.02235 -0.04905 2.22373 A34 2.10064 0.00059 -0.01189 0.00482 -0.00780 2.09284 D1 0.59367 0.00191 0.02845 0.05610 0.08350 0.67717 D2 -2.96125 -0.00011 0.03371 0.01487 0.04798 -2.91327 D3 -1.15160 -0.00070 -0.01039 -0.00272 -0.01372 -1.16532 D4 -2.71457 0.00230 0.03000 0.06882 0.09822 -2.61635 D5 0.01369 0.00028 0.03525 0.02758 0.06270 0.07640 D6 1.82335 -0.00031 -0.00884 0.00999 0.00100 1.82435 D7 -0.01003 -0.00006 0.00201 -0.00423 -0.00240 -0.01244 D8 2.97983 0.00079 0.00672 0.01123 0.01834 2.99816 D9 -2.98078 -0.00072 0.00136 -0.01757 -0.01690 -2.99769 D10 0.00908 0.00013 0.00606 -0.00211 0.00384 0.01291 D11 -0.57780 -0.00173 -0.02293 -0.05095 -0.07267 -0.65047 D12 2.57298 -0.00170 -0.04208 -0.05933 -0.10054 2.47244 D13 2.96582 0.00015 -0.02854 -0.01157 -0.03955 2.92628 D14 -0.16658 0.00018 -0.04770 -0.01994 -0.06742 -0.23399 D15 1.18778 0.00006 0.01867 0.00460 0.02409 1.21188 D16 -1.94462 0.00009 -0.00049 -0.00378 -0.00378 -1.94840 D17 1.09714 0.00057 0.00618 0.01282 0.02144 1.11857 D18 -0.98098 -0.00025 0.01398 0.01340 0.02471 -0.95627 D19 -3.05520 0.00020 0.01040 0.01352 0.02384 -3.03136 D20 0.01346 -0.00005 -0.01063 -0.00216 -0.01280 0.00066 D21 -3.09835 -0.00030 -0.02885 -0.01637 -0.04552 3.13932 D22 -3.13770 -0.00007 0.00925 0.00654 0.01632 -3.12139 D23 0.03367 -0.00032 -0.00897 -0.00767 -0.01641 0.01727 D24 0.00776 -0.00002 0.02358 0.01021 0.03414 0.04190 D25 -3.13046 -0.00023 0.02166 0.00321 0.02523 -3.10523 D26 -3.12376 0.00001 0.00261 0.00111 0.00337 -3.12039 D27 0.02121 -0.00020 0.00068 -0.00588 -0.00555 0.01566 D28 0.55316 0.00122 0.04147 0.05004 0.09045 0.64361 D29 -3.10461 0.00032 0.02364 0.02422 0.04694 -3.05766 D30 -1.17530 -0.00090 0.03400 0.02875 0.06158 -1.11372 D31 -2.61765 0.00145 0.05897 0.06395 0.12257 -2.49508 D32 0.00776 0.00056 0.04114 0.03813 0.07907 0.08683 D33 1.93707 -0.00067 0.05150 0.04266 0.09370 2.03078 D34 -0.01655 0.00027 0.00625 0.00886 0.01555 -0.00100 D35 3.11885 0.00017 0.00152 0.00626 0.00823 3.12708 D36 -3.12625 -0.00001 -0.01284 -0.00624 -0.01952 3.13741 D37 0.00915 -0.00011 -0.01756 -0.00884 -0.02684 -0.01769 D38 -0.57851 -0.00097 -0.03928 -0.04929 -0.08774 -0.66625 D39 2.71327 -0.00171 -0.04399 -0.06457 -0.10829 2.60498 D40 3.09820 -0.00015 -0.02209 -0.02256 -0.04423 3.05397 D41 0.10680 -0.00088 -0.02679 -0.03784 -0.06478 0.04202 D42 1.07942 0.00114 -0.03588 -0.02994 -0.06502 1.01440 D43 -1.91198 0.00041 -0.04058 -0.04522 -0.08557 -1.99755 D44 -1.16587 -0.00005 0.02699 0.03120 0.05713 -1.10874 D45 1.17603 -0.00113 0.00598 0.00331 0.00818 1.18421 D46 3.04046 0.00064 0.04078 0.04541 0.08727 3.12773 D47 -0.90083 -0.00044 0.01977 0.01751 0.03832 -0.86250 D48 0.87725 0.00064 0.03483 0.03808 0.07289 0.95014 D49 -3.06404 -0.00045 0.01382 0.01019 0.02394 -3.04009 D50 -0.11361 -0.00026 -0.01246 -0.01514 -0.02742 -0.14103 D51 1.87610 -0.00226 -0.00202 -0.03468 -0.03746 1.83864 Item Value Threshold Converged? Maximum Force 0.022933 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.215219 0.001800 NO RMS Displacement 0.064729 0.001200 NO Predicted change in Energy=-3.428588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277485 -1.522239 1.582947 2 6 0 0.806567 -1.417396 0.261813 3 6 0 1.738685 -0.267842 0.013362 4 6 0 1.368074 0.988847 0.716926 5 6 0 0.138760 0.880116 1.542384 6 6 0 -0.065071 -0.347650 2.219425 7 1 0 3.057664 -1.333198 -1.285660 8 1 0 0.028590 -2.498305 1.987835 9 1 0 0.899209 -2.297042 -0.375244 10 6 0 2.815794 -0.416285 -0.767572 11 6 0 2.074093 2.123782 0.625214 12 1 0 -0.205518 1.804284 2.005616 13 1 0 -0.595924 -0.361235 3.172435 14 1 0 2.971702 2.225337 0.035164 15 16 0 -1.098681 0.492134 -0.239617 16 8 0 -0.982165 1.694409 -1.002748 17 8 0 -0.534131 -0.847904 -0.568796 18 1 0 3.532021 0.375047 -0.947969 19 1 0 1.793752 3.036687 1.127437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426995 0.000000 3 C 2.484394 1.500682 0.000000 4 C 2.871399 2.512454 1.487153 0.000000 5 C 2.406698 2.713740 2.493086 1.484728 0.000000 6 C 1.379169 2.395068 2.850722 2.469338 1.416806 7 H 3.999255 2.732984 2.135919 3.500995 4.627807 8 H 1.085628 2.180083 3.434812 3.945840 3.409441 9 H 2.195762 1.090046 2.230109 3.494243 3.788127 10 C 3.631953 2.469585 1.338677 2.504800 3.766040 11 C 4.175945 3.778706 2.491330 1.339758 2.476575 12 H 3.387875 3.800577 3.470261 2.191312 1.089587 13 H 2.153426 3.399143 3.929232 3.421920 2.176644 14 H 4.868137 4.243663 2.781501 2.136663 3.479496 15 S 3.045205 2.743667 2.948256 2.691947 2.203933 16 O 4.315016 3.805523 3.505130 2.996450 2.897800 17 O 2.396549 1.676814 2.416832 2.940259 2.809968 18 H 4.538417 3.479155 2.133897 2.798445 4.239242 19 H 4.826009 4.643565 3.487709 2.131518 2.749906 6 7 8 9 10 6 C 0.000000 7 H 4.796707 0.000000 8 H 2.165115 4.609613 0.000000 9 H 3.385597 2.533137 2.526385 0.000000 10 C 4.150450 1.080578 4.437970 2.713755 0.000000 11 C 3.636689 4.070573 5.234931 4.682409 2.990302 12 H 2.167086 5.596843 4.308990 4.869270 4.663670 13 H 1.090971 5.845343 2.521976 4.309152 5.212149 14 H 4.540181 3.796727 5.898103 4.991550 2.765295 15 S 2.796511 4.658461 3.895511 3.433579 4.053033 16 O 3.923450 5.056349 5.248244 4.457018 4.351417 17 O 2.871315 3.694645 3.094647 2.047420 3.383461 18 H 4.847035 1.804758 5.398992 3.794703 1.082464 19 H 4.012655 5.149409 5.873008 5.613103 4.069231 11 12 13 14 15 11 C 0.000000 12 H 2.684067 0.000000 13 H 4.448892 2.490654 0.000000 14 H 1.078969 3.762272 5.409323 0.000000 15 S 3.671063 2.749646 3.552901 4.432552 0.000000 16 O 3.489317 3.108940 4.669797 4.122161 1.428779 17 O 4.130304 3.710753 3.773258 4.701111 1.490898 18 H 2.767406 4.973488 5.878756 2.168890 4.686030 19 H 1.078988 2.507408 4.630167 1.799699 4.087757 16 17 18 19 16 O 0.000000 17 O 2.617710 0.000000 18 H 4.703360 4.262977 0.000000 19 H 3.747681 4.835938 3.796475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.010544 -2.022418 0.682640 2 6 0 0.494950 -1.470756 -0.541016 3 6 0 1.340355 -0.236800 -0.419806 4 6 0 0.905356 0.705738 0.645099 5 6 0 -0.290752 0.254910 1.400410 6 6 0 -0.392782 -1.134559 1.657905 7 1 0 2.692000 -0.742760 -1.994356 8 1 0 -0.160845 -3.091550 0.761182 9 1 0 0.629140 -2.097299 -1.422853 10 6 0 2.403206 -0.054477 -1.213003 11 6 0 1.530542 1.860327 0.911588 12 1 0 -0.683675 0.959822 2.132469 13 1 0 -0.895192 -1.484584 2.560836 14 1 0 2.402760 2.206520 0.379085 15 16 0 -1.547626 0.356175 -0.407167 16 8 0 -1.533322 1.742150 -0.753976 17 8 0 -0.903326 -0.768529 -1.143847 18 1 0 3.059286 0.803302 -1.138819 19 1 0 1.203214 2.546995 1.676807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061054 1.1329304 0.9726326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9808663278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997350 0.010123 -0.024350 0.067801 Ang= 8.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.171933073187E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0000 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 -0.007206913 0.000411880 0.017349335 2 6 -0.016030464 0.011928254 -0.028357526 3 6 0.008229534 -0.001946731 0.000600921 4 6 0.001544530 -0.000274818 0.001175646 5 6 -0.005876063 0.003906854 -0.020188368 6 6 -0.002995585 -0.014070119 0.002186071 7 1 0.000270298 -0.000225504 0.000424952 8 1 0.001863064 0.001020316 0.000870752 9 1 0.007193673 -0.006405117 0.001925494 10 6 -0.001167734 0.000719811 0.000684852 11 6 -0.000469332 -0.000332907 -0.000191753 12 1 -0.001040541 0.000207806 -0.000728660 13 1 0.001309961 0.000392278 -0.000026935 14 1 -0.000099037 0.000091077 -0.000358958 15 16 -0.012610297 0.031816737 0.022083370 16 8 0.002137042 0.006543989 -0.002701596 17 8 0.025331846 -0.034165398 0.005252042 18 1 -0.000401795 0.000121644 -0.000475655 19 1 0.000017813 0.000259948 0.000476015 ------------------------------------------------------------------- Cartesian Forces: Max 0.034165398 RMS 0.010226141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034893536 RMS 0.004786409 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.11D-03 DEPred=-3.43D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 2.2948D+00 1.4267D+00 Trust test= 1.49D+00 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01336 0.01448 0.01916 0.02156 Eigenvalues --- 0.02272 0.02831 0.02835 0.02839 0.02851 Eigenvalues --- 0.02876 0.03235 0.04952 0.05838 0.05932 Eigenvalues --- 0.07967 0.09202 0.10552 0.12442 0.14084 Eigenvalues --- 0.14616 0.15690 0.15872 0.16000 0.16000 Eigenvalues --- 0.16002 0.16029 0.16892 0.20385 0.21790 Eigenvalues --- 0.24302 0.24982 0.25874 0.30515 0.34634 Eigenvalues --- 0.34801 0.34891 0.34918 0.35421 0.35961 Eigenvalues --- 0.35987 0.36011 0.36091 0.37271 0.43327 Eigenvalues --- 0.50707 0.55299 0.56446 0.61956 0.72098 Eigenvalues --- 1.18127 RFO step: Lambda=-8.38532175D-03 EMin= 4.00481466D-03 Quartic linear search produced a step of 0.56691. Iteration 1 RMS(Cart)= 0.07049100 RMS(Int)= 0.01584610 Iteration 2 RMS(Cart)= 0.01585256 RMS(Int)= 0.00186342 Iteration 3 RMS(Cart)= 0.00013975 RMS(Int)= 0.00185861 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00185861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69663 0.01528 0.01737 0.05220 0.07095 2.76758 R2 2.60625 -0.00534 -0.00926 -0.03003 -0.03744 2.56882 R3 2.05154 -0.00102 0.00051 -0.00118 -0.00067 2.05087 R4 2.83588 0.00303 0.01192 0.02660 0.04011 2.87599 R5 2.05989 0.00465 0.00175 0.01513 0.01689 2.07678 R6 3.16872 -0.01408 -0.12209 -0.24182 -0.36435 2.80437 R7 2.81031 0.00221 0.00400 0.00431 0.01033 2.82064 R8 2.52973 -0.00148 -0.00096 -0.00450 -0.00546 2.52427 R9 2.80573 0.00206 0.00761 0.02550 0.03311 2.83884 R10 2.53178 -0.00027 -0.00056 -0.00223 -0.00279 2.52899 R11 2.67738 0.01155 0.01437 0.04454 0.05923 2.73660 R12 2.05902 0.00020 -0.00141 0.00109 -0.00033 2.05869 R13 4.16483 -0.01553 0.00169 -0.05658 -0.05687 4.10796 R14 2.06164 -0.00067 0.00116 0.00087 0.00204 2.06367 R15 2.04200 0.00005 -0.00018 -0.00057 -0.00075 2.04124 R16 2.04556 -0.00010 0.00041 0.00009 0.00050 2.04606 R17 2.03896 0.00012 -0.00042 -0.00069 -0.00110 2.03785 R18 2.03899 0.00044 -0.00076 -0.00051 -0.00127 2.03772 R19 2.70000 0.00712 -0.00060 0.00371 0.00311 2.70311 R20 2.81739 0.03489 0.01318 0.07602 0.08564 2.90303 A1 2.04516 -0.00123 -0.00705 -0.01556 -0.02424 2.02093 A2 2.09018 0.00123 0.00250 0.01234 0.01541 2.10559 A3 2.13726 0.00019 0.00570 0.00577 0.01231 2.14957 A4 2.02623 -0.00081 -0.01795 -0.02603 -0.05281 1.97342 A5 2.10982 -0.00062 0.00596 -0.00604 0.00068 2.11050 A6 1.75901 -0.00153 0.03458 0.04857 0.08575 1.84477 A7 2.05852 -0.00037 0.00370 -0.00553 -0.00073 2.05779 A8 1.72587 0.00153 0.03525 0.06021 0.09823 1.82410 A9 1.62335 0.00406 -0.04908 -0.02214 -0.07296 1.55039 A10 1.99785 -0.00068 -0.00567 -0.01906 -0.02606 1.97179 A11 2.10761 0.00078 0.00106 0.01041 0.01204 2.11965 A12 2.17755 -0.00010 0.00453 0.00870 0.01368 2.19123 A13 1.99049 0.00189 -0.00522 -0.00513 -0.01341 1.97708 A14 2.15571 -0.00051 -0.00043 -0.00458 -0.00372 2.15199 A15 2.13698 -0.00137 0.00586 0.00971 0.01691 2.15389 A16 2.03561 -0.00169 -0.01955 -0.02913 -0.05466 1.98095 A17 2.02180 0.00075 0.00474 0.00118 0.00678 2.02857 A18 1.59904 0.00327 0.00885 0.02947 0.04052 1.63957 A19 2.07875 -0.00001 0.00099 0.00013 0.00179 2.08055 A20 1.72445 0.00280 0.01218 0.02023 0.03509 1.75954 A21 1.89195 -0.00434 0.00241 -0.00238 -0.00276 1.88919 A22 2.07346 0.00132 -0.00206 -0.00627 -0.01116 2.06230 A23 2.10992 -0.00015 0.00180 0.00260 0.00572 2.11564 A24 2.09235 -0.00095 0.00169 0.00541 0.00831 2.10066 A25 2.15782 -0.00005 0.00013 -0.00026 -0.00015 2.15767 A26 2.15141 0.00002 -0.00041 -0.00060 -0.00103 2.15038 A27 1.97394 0.00003 0.00028 0.00085 0.00111 1.97506 A28 2.15984 0.00000 0.00025 -0.00002 0.00021 2.16005 A29 2.15070 -0.00005 -0.00102 -0.00199 -0.00303 2.14767 A30 1.97257 0.00005 0.00074 0.00195 0.00267 1.97524 A31 1.81104 0.00005 0.00336 -0.00456 -0.00150 1.80954 A32 1.69526 -0.00497 0.00346 -0.01785 -0.01879 1.67646 A33 2.22373 0.00055 -0.02780 -0.03443 -0.06202 2.16171 A34 2.09284 0.00082 -0.00442 0.01378 0.00959 2.10243 D1 0.67717 0.00104 0.04734 0.08612 0.13077 0.80794 D2 -2.91327 -0.00334 0.02720 -0.00518 0.02109 -2.89218 D3 -1.16532 0.00039 -0.00778 -0.00246 -0.01192 -1.17724 D4 -2.61635 0.00239 0.05568 0.10475 0.15891 -2.45744 D5 0.07640 -0.00198 0.03555 0.01346 0.04923 0.12562 D6 1.82435 0.00174 0.00057 0.01617 0.01622 1.84057 D7 -0.01244 -0.00005 -0.00136 -0.00364 -0.00539 -0.01782 D8 2.99816 0.00175 0.01039 0.01190 0.02330 3.02147 D9 -2.99769 -0.00154 -0.00958 -0.02336 -0.03449 -3.03217 D10 0.01291 0.00026 0.00218 -0.00782 -0.00579 0.00712 D11 -0.65047 -0.00089 -0.04120 -0.08530 -0.12328 -0.77375 D12 2.47244 -0.00093 -0.05700 -0.08236 -0.13712 2.33531 D13 2.92628 0.00341 -0.02242 0.00313 -0.01811 2.90817 D14 -0.23399 0.00337 -0.03822 0.00607 -0.03196 -0.26595 D15 1.21188 -0.00206 0.01366 -0.00362 0.01202 1.22390 D16 -1.94840 -0.00210 -0.00214 -0.00068 -0.00182 -1.95022 D17 1.11857 -0.00019 0.01215 -0.00012 0.01680 1.13537 D18 -0.95627 0.00064 0.01401 -0.00467 0.00511 -0.95117 D19 -3.03136 -0.00005 0.01351 -0.00323 0.01078 -3.02058 D20 0.00066 -0.00011 -0.00725 0.00985 0.00275 0.00342 D21 3.13932 -0.00059 -0.02581 0.01024 -0.01647 3.12285 D22 -3.12139 -0.00008 0.00925 0.00677 0.01732 -3.10407 D23 0.01727 -0.00056 -0.00930 0.00716 -0.00191 0.01536 D24 0.04190 -0.00044 0.01936 0.00108 0.02125 0.06315 D25 -3.10523 -0.00051 0.01430 -0.00258 0.01253 -3.09270 D26 -3.12039 -0.00049 0.00191 0.00404 0.00514 -3.11525 D27 0.01566 -0.00056 -0.00315 0.00038 -0.00358 0.01209 D28 0.64361 0.00075 0.05128 0.06546 0.11416 0.75777 D29 -3.05766 -0.00086 0.02661 0.01787 0.04276 -3.01491 D30 -1.11372 -0.00388 0.03491 0.03109 0.06344 -1.05027 D31 -2.49508 0.00122 0.06949 0.06510 0.13345 -2.36163 D32 0.08683 -0.00039 0.04482 0.01751 0.06205 0.14888 D33 2.03078 -0.00340 0.05312 0.03073 0.08273 2.11351 D34 -0.00100 0.00056 0.00881 0.00394 0.01361 0.01261 D35 3.12708 0.00053 0.00466 -0.00279 0.00274 3.12982 D36 3.13741 0.00005 -0.01107 0.00433 -0.00760 3.12981 D37 -0.01769 0.00001 -0.01522 -0.00240 -0.01847 -0.03617 D38 -0.66625 -0.00028 -0.04974 -0.07188 -0.11928 -0.78554 D39 2.60498 -0.00212 -0.06139 -0.08707 -0.14754 2.45745 D40 3.05397 0.00116 -0.02507 -0.02259 -0.04644 3.00754 D41 0.04202 -0.00068 -0.03672 -0.03777 -0.07469 -0.03267 D42 1.01440 0.00454 -0.03686 -0.03393 -0.06912 0.94528 D43 -1.99755 0.00270 -0.04851 -0.04911 -0.09737 -2.09492 D44 -1.10874 -0.00065 0.03239 0.03073 0.06147 -1.04727 D45 1.18421 -0.00219 0.00464 -0.01662 -0.01417 1.17005 D46 3.12773 0.00014 0.04947 0.05256 0.10386 -3.05160 D47 -0.86250 -0.00140 0.02173 0.00521 0.02823 -0.83428 D48 0.95014 0.00054 0.04132 0.04304 0.08450 1.03464 D49 -3.04009 -0.00101 0.01357 -0.00431 0.00886 -3.03123 D50 -0.14103 -0.00018 -0.01555 0.00140 -0.01433 -0.15536 D51 1.83864 -0.00427 -0.02123 -0.03668 -0.05759 1.78105 Item Value Threshold Converged? Maximum Force 0.034894 0.000450 NO RMS Force 0.004786 0.000300 NO Maximum Displacement 0.256501 0.001800 NO RMS Displacement 0.074579 0.001200 NO Predicted change in Energy=-8.525943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291227 -1.498087 1.591791 2 6 0 0.706735 -1.359499 0.194286 3 6 0 1.713122 -0.238175 -0.020232 4 6 0 1.352162 1.015334 0.705258 5 6 0 0.078410 0.899436 1.493211 6 6 0 -0.034178 -0.342506 2.229443 7 1 0 3.030832 -1.333722 -1.290099 8 1 0 0.144059 -2.479844 2.030332 9 1 0 0.763475 -2.235043 -0.467504 10 6 0 2.811629 -0.419429 -0.758306 11 6 0 2.103238 2.122632 0.677414 12 1 0 -0.295659 1.819076 1.941716 13 1 0 -0.460923 -0.351527 3.234617 14 1 0 3.023762 2.208605 0.122295 15 16 0 -1.136768 0.450364 -0.252426 16 8 0 -0.967552 1.599613 -1.087116 17 8 0 -0.503662 -0.918905 -0.542667 18 1 0 3.567701 0.343688 -0.893608 19 1 0 1.833299 3.029536 1.194545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464538 0.000000 3 C 2.491542 1.521907 0.000000 4 C 2.868590 2.513464 1.492619 0.000000 5 C 2.408968 2.680445 2.501390 1.502247 0.000000 6 C 1.359359 2.392716 2.850434 2.467551 1.448148 7 H 3.979665 2.757805 2.132872 3.509621 4.631479 8 H 1.085276 2.223250 3.419335 3.928308 3.422330 9 H 2.237592 1.098983 2.255962 3.505264 3.760143 10 C 3.610940 2.494342 1.335786 2.516069 3.778785 11 C 4.150792 3.782706 2.492450 1.338282 2.502330 12 H 3.386806 3.763196 3.480908 2.211367 1.089413 13 H 2.139909 3.409259 3.915784 3.399007 2.210947 14 H 4.833811 4.255016 2.779356 2.134944 3.502632 15 S 3.039205 2.621767 2.941066 2.726009 2.173838 16 O 4.284485 3.633397 3.420778 2.989157 2.870953 17 O 2.350151 1.484010 2.377071 2.956803 2.791052 18 H 4.506065 3.502782 2.130919 2.813555 4.263908 19 H 4.799496 4.640398 3.488275 2.127887 2.775997 6 7 8 9 10 6 C 0.000000 7 H 4.771159 0.000000 8 H 2.153980 4.546682 0.000000 9 H 3.389907 2.574869 2.585110 0.000000 10 C 4.126884 1.080179 4.374671 2.752445 0.000000 11 C 3.613065 4.083861 5.181848 4.700546 3.004194 12 H 2.196268 5.608057 4.322258 4.833424 4.685751 13 H 1.092048 5.799148 2.519134 4.330414 5.163104 14 H 4.505467 3.813527 5.823646 5.020236 2.779752 15 S 2.829137 4.650657 3.929074 3.296755 4.074591 16 O 3.955070 4.963137 5.253202 4.252641 4.297308 17 O 2.870060 3.636396 3.078376 1.828525 3.359633 18 H 4.816413 1.805309 5.314422 3.833419 1.082728 19 H 3.991134 5.161934 5.822829 5.623409 4.082415 11 12 13 14 15 11 C 0.000000 12 H 2.728609 0.000000 13 H 4.385848 2.531881 0.000000 14 H 1.078385 3.805336 5.327650 0.000000 15 S 3.762807 2.719393 3.641328 4.532310 0.000000 16 O 3.580065 3.110214 4.768753 4.214751 1.430425 17 O 4.187538 3.702967 3.819898 4.760905 1.536216 18 H 2.788799 5.014118 5.809938 2.192223 4.749160 19 H 1.078317 2.560457 4.566939 1.800236 4.191318 16 17 18 19 16 O 0.000000 17 O 2.618120 0.000000 18 H 4.709916 4.277067 0.000000 19 H 3.885283 4.906066 3.818679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.114970 -1.982798 0.733825 2 6 0 0.238646 -1.429256 -0.575151 3 6 0 1.274471 -0.317318 -0.492313 4 6 0 0.994876 0.659084 0.601477 5 6 0 -0.243495 0.332461 1.386654 6 6 0 -0.366857 -1.073232 1.712140 7 1 0 2.489110 -0.995555 -2.109035 8 1 0 -0.277351 -3.048637 0.858095 9 1 0 0.231556 -2.059488 -1.475441 10 6 0 2.329299 -0.285096 -1.311229 11 6 0 1.784183 1.705460 0.871823 12 1 0 -0.561644 1.076835 2.115701 13 1 0 -0.745503 -1.382506 2.688637 14 1 0 2.679898 1.939204 0.318675 15 16 0 -1.555836 0.467768 -0.341068 16 8 0 -1.384042 1.814440 -0.791709 17 8 0 -0.988227 -0.758353 -1.072100 18 1 0 3.105783 0.466877 -1.248717 19 1 0 1.572759 2.414449 1.656298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3123072 1.1226818 0.9825558 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5214801479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998773 0.009823 -0.022217 0.043166 Ang= 5.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.425179514485E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 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 -0.004058756 -0.000468955 0.014178466 2 6 0.003659618 0.001038805 -0.021644816 3 6 0.004919983 -0.003294266 0.006281337 4 6 -0.002620621 -0.004066181 0.004262407 5 6 -0.005951789 -0.003404953 -0.034118716 6 6 -0.005513709 -0.006724837 0.001824435 7 1 0.000490210 -0.000552567 0.000747865 8 1 0.003400728 0.001070753 -0.001569975 9 1 0.021235445 -0.016674784 0.007155325 10 6 -0.002366285 0.001166212 0.000678275 11 6 -0.003450440 -0.000664617 -0.000154384 12 1 0.000424157 -0.001595298 -0.000491585 13 1 0.001856408 0.002765294 -0.001457219 14 1 0.000137108 0.000116380 -0.000515673 15 16 -0.012943749 0.039313004 0.039339201 16 8 0.003427370 0.009499084 -0.006283725 17 8 -0.002277433 -0.018259568 -0.008298756 18 1 -0.000570950 0.000143321 -0.000765013 19 1 0.000202705 0.000593173 0.000832552 ------------------------------------------------------------------- Cartesian Forces: Max 0.039339201 RMS 0.010883073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039362578 RMS 0.006675986 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.97D-03 DEPred=-8.53D-03 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 2.3995D+00 1.9240D+00 Trust test= 7.00D-01 RLast= 6.41D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01173 0.01486 0.01524 0.01974 0.02259 Eigenvalues --- 0.02283 0.02835 0.02837 0.02840 0.02849 Eigenvalues --- 0.03048 0.03583 0.05164 0.05803 0.06463 Eigenvalues --- 0.07936 0.10089 0.11366 0.12736 0.13237 Eigenvalues --- 0.14397 0.15302 0.15806 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.16356 0.17936 0.21364 Eigenvalues --- 0.24851 0.25008 0.26192 0.30113 0.33367 Eigenvalues --- 0.34722 0.34820 0.34918 0.35250 0.35954 Eigenvalues --- 0.35986 0.36010 0.36066 0.36302 0.40982 Eigenvalues --- 0.45014 0.52418 0.56446 0.59239 0.65705 Eigenvalues --- 1.17185 RFO step: Lambda=-1.50888317D-02 EMin= 1.17271347D-02 Quartic linear search produced a step of -0.16224. Iteration 1 RMS(Cart)= 0.03681871 RMS(Int)= 0.00100528 Iteration 2 RMS(Cart)= 0.00091231 RMS(Int)= 0.00052017 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00052017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76758 0.01025 -0.01151 0.06434 0.05271 2.82029 R2 2.56882 -0.00025 0.00607 -0.01595 -0.00994 2.55887 R3 2.05087 -0.00206 0.00011 -0.00227 -0.00216 2.04871 R4 2.87599 -0.00218 -0.00651 0.03161 0.02477 2.90076 R5 2.07678 0.01007 -0.00274 0.03431 0.03157 2.10835 R6 2.80437 0.02055 0.05911 -0.06544 -0.00676 2.79761 R7 2.82064 0.00062 -0.00168 0.01167 0.00969 2.83033 R8 2.52427 -0.00248 0.00089 -0.00459 -0.00370 2.52057 R9 2.83884 -0.00605 -0.00537 0.03942 0.03414 2.87298 R10 2.52899 -0.00171 0.00045 -0.00200 -0.00154 2.52744 R11 2.73660 0.00544 -0.00961 0.05941 0.04986 2.78646 R12 2.05869 -0.00169 0.00005 0.00620 0.00626 2.06495 R13 4.10796 -0.02690 0.00923 -0.10959 -0.09974 4.00822 R14 2.06367 -0.00209 -0.00033 -0.00054 -0.00087 2.06280 R15 2.04124 0.00020 0.00012 -0.00081 -0.00069 2.04056 R16 2.04606 -0.00020 -0.00008 -0.00081 -0.00089 2.04517 R17 2.03785 0.00039 0.00018 0.00019 0.00037 2.03822 R18 2.03772 0.00085 0.00021 0.00119 0.00140 2.03912 R19 2.70311 0.01170 -0.00050 0.00965 0.00915 2.71226 R20 2.90303 0.03936 -0.01389 0.12300 0.10931 3.01234 A1 2.02093 -0.00120 0.00393 -0.02176 -0.01740 2.00353 A2 2.10559 -0.00113 -0.00250 0.02435 0.02165 2.12724 A3 2.14957 0.00269 -0.00200 0.00003 -0.00230 2.14727 A4 1.97342 -0.00246 0.00857 -0.01688 -0.00863 1.96479 A5 2.11050 -0.00192 -0.00011 -0.02667 -0.02890 2.08160 A6 1.84477 -0.00563 -0.01391 0.00906 -0.00477 1.84000 A7 2.05779 -0.00034 0.00012 -0.02538 -0.02803 2.02975 A8 1.82410 -0.00086 -0.01594 0.03559 0.01947 1.84356 A9 1.55039 0.01510 0.01184 0.07828 0.09103 1.64142 A10 1.97179 0.00033 0.00423 -0.02435 -0.01995 1.95184 A11 2.11965 -0.00010 -0.00195 0.01657 0.01451 2.13416 A12 2.19123 -0.00025 -0.00222 0.00803 0.00571 2.19694 A13 1.97708 0.00447 0.00218 0.00210 0.00492 1.98200 A14 2.15199 0.00018 0.00060 -0.00465 -0.00436 2.14763 A15 2.15389 -0.00468 -0.00274 0.00231 -0.00076 2.15313 A16 1.98095 -0.00385 0.00887 -0.02655 -0.01786 1.96309 A17 2.02857 0.00122 -0.00110 -0.00211 -0.00333 2.02524 A18 1.63957 0.00721 -0.00657 0.05007 0.04373 1.68329 A19 2.08055 0.00006 -0.00029 -0.00381 -0.00415 2.07640 A20 1.75954 0.00660 -0.00569 0.03805 0.03229 1.79183 A21 1.88919 -0.00929 0.00045 -0.03511 -0.03456 1.85463 A22 2.06230 0.00252 0.00181 -0.00234 -0.00003 2.06228 A23 2.11564 0.00191 -0.00093 0.00030 -0.00107 2.11457 A24 2.10066 -0.00406 -0.00135 0.00538 0.00354 2.10421 A25 2.15767 -0.00011 0.00002 -0.00149 -0.00147 2.15620 A26 2.15038 0.00011 0.00017 0.00106 0.00123 2.15161 A27 1.97506 0.00000 -0.00018 0.00039 0.00021 1.97527 A28 2.16005 -0.00016 -0.00003 -0.00067 -0.00070 2.15935 A29 2.14767 0.00023 0.00049 -0.00155 -0.00106 2.14661 A30 1.97524 -0.00007 -0.00043 0.00218 0.00175 1.97699 A31 1.80954 -0.00119 0.00024 -0.01341 -0.01370 1.79584 A32 1.67646 -0.00189 0.00305 -0.03936 -0.03567 1.64079 A33 2.16171 -0.00135 0.01006 -0.01912 -0.00976 2.15195 A34 2.10243 -0.00455 -0.00156 0.02666 0.02433 2.12676 D1 0.80794 -0.00122 -0.02122 0.07167 0.05052 0.85846 D2 -2.89218 -0.00978 -0.00342 -0.05953 -0.06235 -2.95452 D3 -1.17724 0.00434 0.00193 0.03219 0.03437 -1.14287 D4 -2.45744 0.00213 -0.02578 0.09430 0.06860 -2.38884 D5 0.12562 -0.00643 -0.00799 -0.03691 -0.04426 0.08136 D6 1.84057 0.00769 -0.00263 0.05481 0.05245 1.89302 D7 -0.01782 0.00063 0.00087 -0.00826 -0.00697 -0.02479 D8 3.02147 0.00441 -0.00378 0.02927 0.02563 3.04709 D9 -3.03217 -0.00250 0.00560 -0.03337 -0.02715 -3.05932 D10 0.00712 0.00128 0.00094 0.00417 0.00545 0.01257 D11 -0.77375 0.00087 0.02000 -0.07161 -0.05164 -0.82539 D12 2.33531 0.00017 0.02225 -0.06364 -0.04137 2.29394 D13 2.90817 0.00966 0.00294 0.05586 0.05819 2.96636 D14 -0.26595 0.00896 0.00518 0.06383 0.06845 -0.19750 D15 1.22390 -0.00750 -0.00195 -0.04808 -0.05012 1.17378 D16 -1.95022 -0.00820 0.00030 -0.04011 -0.03986 -1.99008 D17 1.13537 -0.00242 -0.00273 -0.00300 -0.00676 1.12861 D18 -0.95117 0.00335 -0.00083 -0.00470 -0.00390 -0.95507 D19 -3.02058 -0.00048 -0.00175 -0.00471 -0.00703 -3.02761 D20 0.00342 -0.00100 -0.00045 0.01521 0.01457 0.01799 D21 3.12285 -0.00235 0.00267 0.00366 0.00627 3.12911 D22 -3.10407 -0.00027 -0.00281 0.00670 0.00369 -3.10038 D23 0.01536 -0.00162 0.00031 -0.00485 -0.00461 0.01075 D24 0.06315 -0.00049 -0.00345 -0.01072 -0.01430 0.04885 D25 -3.09270 -0.00042 -0.00203 -0.01458 -0.01675 -3.10945 D26 -3.11525 -0.00127 -0.00083 -0.00230 -0.00300 -3.11825 D27 0.01209 -0.00120 0.00058 -0.00616 -0.00544 0.00664 D28 0.75777 0.00047 -0.01852 0.03449 0.01613 0.77390 D29 -3.01491 -0.00321 -0.00694 -0.01330 -0.02009 -3.03499 D30 -1.05027 -0.00949 -0.01029 -0.02610 -0.03616 -1.08643 D31 -2.36163 0.00174 -0.02165 0.04616 0.02452 -2.33711 D32 0.14888 -0.00194 -0.01007 -0.00164 -0.01170 0.13718 D33 2.11351 -0.00821 -0.01342 -0.01444 -0.02777 2.08574 D34 0.01261 0.00100 -0.00221 0.01189 0.00956 0.02217 D35 3.12982 0.00118 -0.00044 0.00950 0.00894 3.13875 D36 3.12981 -0.00036 0.00123 -0.00084 0.00051 3.13032 D37 -0.03617 -0.00018 0.00300 -0.00323 -0.00011 -0.03628 D38 -0.78554 0.00063 0.01935 -0.03825 -0.01905 -0.80459 D39 2.45745 -0.00348 0.02394 -0.07515 -0.05116 2.40628 D40 3.00754 0.00403 0.00753 0.01079 0.01823 3.02577 D41 -0.03267 -0.00008 0.01212 -0.02611 -0.01388 -0.04655 D42 0.94528 0.01082 0.01121 0.02885 0.04016 0.98545 D43 -2.09492 0.00671 0.01580 -0.00804 0.00805 -2.08687 D44 -1.04727 -0.00062 -0.00997 0.01927 0.01001 -1.03726 D45 1.17005 -0.00318 0.00230 -0.02071 -0.01701 1.15303 D46 -3.05160 0.00051 -0.01685 0.02826 0.01041 -3.04119 D47 -0.83428 -0.00204 -0.00458 -0.01172 -0.01662 -0.85090 D48 1.03464 0.00126 -0.01371 0.02857 0.01458 1.04922 D49 -3.03123 -0.00130 -0.00144 -0.01141 -0.01245 -3.04368 D50 -0.15536 0.00026 0.00232 0.00505 0.00741 -0.14795 D51 1.78105 -0.00318 0.00934 -0.04880 -0.03913 1.74192 Item Value Threshold Converged? Maximum Force 0.039363 0.000450 NO RMS Force 0.006676 0.000300 NO Maximum Displacement 0.149280 0.001800 NO RMS Displacement 0.036664 0.001200 NO Predicted change in Energy=-8.329774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290378 -1.513252 1.597216 2 6 0 0.690905 -1.358326 0.167906 3 6 0 1.730555 -0.247485 -0.035635 4 6 0 1.347684 1.011575 0.679503 5 6 0 0.045360 0.897623 1.455598 6 6 0 -0.046764 -0.359495 2.220723 7 1 0 3.070601 -1.353087 -1.267968 8 1 0 0.181865 -2.488078 2.059039 9 1 0 0.808772 -2.268008 -0.467194 10 6 0 2.841741 -0.433954 -0.749490 11 6 0 2.100796 2.116750 0.664596 12 1 0 -0.326105 1.820616 1.907422 13 1 0 -0.439209 -0.361816 3.239322 14 1 0 3.030501 2.200557 0.124268 15 16 0 -1.197540 0.514389 -0.219878 16 8 0 -1.002513 1.678609 -1.036300 17 8 0 -0.527907 -0.897504 -0.534818 18 1 0 3.598987 0.328259 -0.879435 19 1 0 1.822800 3.024176 1.178076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492431 0.000000 3 C 2.518427 1.535014 0.000000 4 C 2.887013 2.511876 1.497746 0.000000 5 C 2.427428 2.676600 2.524862 1.520314 0.000000 6 C 1.354098 2.399141 2.874466 2.489914 1.474533 7 H 3.995569 2.779337 2.129959 3.514643 4.651407 8 H 1.084132 2.260939 3.436038 3.938252 3.441765 9 H 2.258357 1.115691 2.262397 3.515822 3.781686 10 C 3.630615 2.514393 1.333827 2.522653 3.802007 11 C 4.162248 3.782942 2.493393 1.337465 2.517294 12 H 3.404549 3.763762 3.504619 2.227981 1.092725 13 H 2.134154 3.421080 3.930176 3.410551 2.236663 14 H 4.844608 4.259256 2.776389 2.133972 3.518685 15 S 3.102750 2.687688 3.031193 2.744858 2.121059 16 O 4.335314 3.679776 3.490104 2.985354 2.813811 17 O 2.365228 1.480433 2.402573 2.938877 2.740962 18 H 4.524583 3.521141 2.129441 2.822334 4.290083 19 H 4.807520 4.637667 3.490755 2.127175 2.785416 6 7 8 9 10 6 C 0.000000 7 H 4.782902 0.000000 8 H 2.146924 4.549943 0.000000 9 H 3.405769 2.567915 2.612145 0.000000 10 C 4.143810 1.079816 4.379749 2.752528 0.000000 11 C 3.628405 4.088410 5.179885 4.709180 3.009108 12 H 2.220151 5.629663 4.341183 4.862468 4.709301 13 H 1.091587 5.798021 2.509939 4.350780 5.165312 14 H 4.518688 3.816847 5.817333 5.025334 2.782037 15 S 2.836281 4.775247 4.013855 3.439212 4.182778 16 O 3.959232 5.082825 5.324017 4.379545 4.395847 17 O 2.848501 3.700584 3.124388 1.915610 3.408151 18 H 4.834819 1.804737 5.314425 3.833516 1.082255 19 H 4.003949 5.167260 5.818394 5.634038 4.088082 11 12 13 14 15 11 C 0.000000 12 H 2.742655 0.000000 13 H 4.384532 2.559250 0.000000 14 H 1.078578 3.819790 5.320545 0.000000 15 S 3.772118 2.644056 3.648132 4.564858 0.000000 16 O 3.565886 3.023771 4.770910 4.229013 1.435265 17 O 4.175452 3.659705 3.812999 4.763890 1.594063 18 H 2.797732 5.039845 5.809250 2.199112 4.845237 19 H 1.079058 2.568714 4.564029 1.802055 4.168424 16 17 18 19 16 O 0.000000 17 O 2.667038 0.000000 18 H 4.798109 4.318855 0.000000 19 H 3.833589 4.882561 3.828336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.083375 -2.006003 0.744909 2 6 0 0.410560 -1.404906 -0.581358 3 6 0 1.353854 -0.199492 -0.465413 4 6 0 0.907415 0.756963 0.597191 5 6 0 -0.348770 0.310410 1.327908 6 6 0 -0.313408 -1.119038 1.688009 7 1 0 2.720531 -0.776997 -1.993618 8 1 0 0.068326 -3.078988 0.899240 9 1 0 0.569967 -2.074613 -1.459337 10 6 0 2.444926 -0.073434 -1.222227 11 6 0 1.573609 1.877354 0.896727 12 1 0 -0.769543 1.025159 2.039337 13 1 0 -0.661348 -1.453546 2.667093 14 1 0 2.470768 2.194454 0.388904 15 16 0 -1.628571 0.332363 -0.363398 16 8 0 -1.556557 1.697124 -0.801835 17 8 0 -0.868062 -0.862874 -1.094201 18 1 0 3.136300 0.754530 -1.134177 19 1 0 1.249726 2.567082 1.660755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3150695 1.1057874 0.9541197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0980859715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998630 0.000696 0.014436 -0.050282 Ang= 6.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.151288022706E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9996 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 -0.000511315 0.006381001 0.000158552 2 6 -0.000967332 0.002739554 -0.015479765 3 6 -0.008141538 -0.003163641 0.010956968 4 6 -0.007402532 -0.007754857 0.007271981 5 6 -0.004288726 -0.011364032 -0.033629568 6 6 -0.003003375 0.003034758 -0.003687512 7 1 0.000520342 -0.000668664 0.000484901 8 1 0.003638828 0.000607078 -0.004045329 9 1 0.010994050 -0.002827600 0.009708603 10 6 -0.002928567 0.000444334 0.000676451 11 6 -0.004855999 -0.000827297 0.000616958 12 1 0.002792512 -0.003299947 0.000689890 13 1 0.001476188 0.004362817 -0.002383284 14 1 0.000174710 0.000155555 -0.000471865 15 16 0.008864627 0.014561628 0.040917495 16 8 0.002976751 0.006489680 -0.006694427 17 8 0.000696646 -0.009589142 -0.005076321 18 1 -0.000337592 0.000166866 -0.000524670 19 1 0.000302321 0.000551909 0.000510941 ------------------------------------------------------------------- Cartesian Forces: Max 0.040917495 RMS 0.008863230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032048906 RMS 0.005083120 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.09D-02 DEPred=-8.33D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 3.2357D+00 9.3134D-01 Trust test= 1.31D+00 RLast= 3.10D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01168 0.01491 0.01516 0.01929 0.02208 Eigenvalues --- 0.02290 0.02835 0.02837 0.02840 0.02842 Eigenvalues --- 0.03083 0.03369 0.05316 0.05758 0.06405 Eigenvalues --- 0.08049 0.09659 0.10804 0.12325 0.13203 Eigenvalues --- 0.14020 0.14666 0.15876 0.15999 0.16000 Eigenvalues --- 0.16002 0.16019 0.16278 0.16893 0.21024 Eigenvalues --- 0.21994 0.24976 0.25367 0.30858 0.34140 Eigenvalues --- 0.34644 0.34811 0.34916 0.35527 0.35889 Eigenvalues --- 0.35967 0.35987 0.36021 0.36150 0.42042 Eigenvalues --- 0.48482 0.52805 0.56451 0.58286 0.66316 Eigenvalues --- 1.16301 RFO step: Lambda=-1.31500949D-02 EMin= 1.16843849D-02 Quartic linear search produced a step of 0.77841. Iteration 1 RMS(Cart)= 0.04706582 RMS(Int)= 0.00692767 Iteration 2 RMS(Cart)= 0.00819880 RMS(Int)= 0.00188510 Iteration 3 RMS(Cart)= 0.00002683 RMS(Int)= 0.00188493 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00188493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82029 -0.00560 0.04103 0.00753 0.04893 2.86922 R2 2.55887 -0.00175 -0.00774 -0.00521 -0.01213 2.54674 R3 2.04871 -0.00263 -0.00168 -0.00591 -0.00760 2.04112 R4 2.90076 -0.01268 0.01928 -0.01591 0.00343 2.90418 R5 2.10835 -0.00206 0.02458 -0.00966 0.01492 2.12326 R6 2.79761 0.00264 -0.00526 -0.07359 -0.08002 2.71759 R7 2.83033 -0.00623 0.00754 -0.02200 -0.01452 2.81581 R8 2.52057 -0.00262 -0.00288 -0.00317 -0.00605 2.51451 R9 2.87298 -0.01809 0.02658 -0.03114 -0.00466 2.86832 R10 2.52744 -0.00257 -0.00120 -0.00040 -0.00160 2.52584 R11 2.78646 -0.01063 0.03881 -0.00226 0.03683 2.82329 R12 2.06495 -0.00345 0.00487 -0.00342 0.00146 2.06641 R13 4.00822 -0.03205 -0.07764 -0.18526 -0.26225 3.74597 R14 2.06280 -0.00276 -0.00068 -0.00541 -0.00608 2.05672 R15 2.04056 0.00045 -0.00053 0.00087 0.00033 2.04089 R16 2.04517 -0.00006 -0.00070 -0.00026 -0.00096 2.04421 R17 2.03822 0.00040 0.00028 0.00145 0.00173 2.03995 R18 2.03912 0.00063 0.00109 0.00177 0.00286 2.04199 R19 2.71226 0.00948 0.00712 0.00694 0.01406 2.72632 R20 3.01234 0.01436 0.08509 0.05294 0.13711 3.14945 A1 2.00353 0.00098 -0.01354 -0.00293 -0.01577 1.98776 A2 2.12724 -0.00484 0.01685 -0.01708 -0.00106 2.12618 A3 2.14727 0.00407 -0.00179 0.02310 0.02038 2.16766 A4 1.96479 -0.00468 -0.00672 -0.03531 -0.04779 1.91700 A5 2.08160 -0.00057 -0.02249 -0.02671 -0.05774 2.02386 A6 1.84000 -0.00227 -0.00371 0.01545 0.01379 1.85380 A7 2.02975 0.00131 -0.02182 -0.01101 -0.04446 1.98529 A8 1.84356 0.00126 0.01515 0.03846 0.05427 1.89784 A9 1.64142 0.00731 0.07086 0.05782 0.13053 1.77195 A10 1.95184 0.00218 -0.01553 0.00109 -0.01409 1.93776 A11 2.13416 -0.00194 0.01129 0.00061 0.01170 2.14586 A12 2.19694 -0.00025 0.00444 -0.00180 0.00244 2.19938 A13 1.98200 0.00222 0.00383 -0.00555 -0.00152 1.98048 A14 2.14763 0.00261 -0.00340 0.01117 0.00766 2.15529 A15 2.15313 -0.00484 -0.00059 -0.00536 -0.00606 2.14707 A16 1.96309 -0.00141 -0.01390 -0.01456 -0.03263 1.93046 A17 2.02524 -0.00017 -0.00259 -0.00737 -0.01122 2.01403 A18 1.68329 0.00401 0.03404 0.03916 0.07454 1.75783 A19 2.07640 -0.00070 -0.00323 -0.02101 -0.02490 2.05150 A20 1.79183 0.00285 0.02513 0.01815 0.04437 1.83619 A21 1.85463 -0.00315 -0.02691 0.00827 -0.01904 1.83559 A22 2.06228 0.00004 -0.00002 -0.01711 -0.01715 2.04513 A23 2.11457 0.00451 -0.00083 0.03152 0.02935 2.14392 A24 2.10421 -0.00438 0.00276 -0.01151 -0.01008 2.09413 A25 2.15620 0.00003 -0.00114 0.00001 -0.00113 2.15507 A26 2.15161 -0.00001 0.00096 0.00072 0.00167 2.15328 A27 1.97527 -0.00002 0.00016 -0.00075 -0.00059 1.97468 A28 2.15935 -0.00021 -0.00055 -0.00149 -0.00204 2.15731 A29 2.14661 0.00044 -0.00082 0.00312 0.00228 2.14889 A30 1.97699 -0.00023 0.00136 -0.00176 -0.00041 1.97658 A31 1.79584 -0.00100 -0.01066 0.00107 -0.01058 1.78526 A32 1.64079 0.00422 -0.02777 0.02907 0.00096 1.64175 A33 2.15195 -0.00332 -0.00760 -0.04515 -0.05297 2.09898 A34 2.12676 -0.00871 0.01894 -0.04456 -0.02758 2.09918 D1 0.85846 -0.00114 0.03932 0.04959 0.08679 0.94525 D2 -2.95452 -0.00624 -0.04853 -0.05709 -0.10268 -3.05720 D3 -1.14287 0.00100 0.02675 0.01224 0.03870 -1.10416 D4 -2.38884 0.00131 0.05340 0.08277 0.13429 -2.25455 D5 0.08136 -0.00378 -0.03445 -0.02392 -0.05518 0.02619 D6 1.89302 0.00345 0.04083 0.04541 0.08621 1.97923 D7 -0.02479 -0.00088 -0.00542 -0.02304 -0.02768 -0.05247 D8 3.04709 0.00182 0.01995 0.02392 0.04573 3.09282 D9 -3.05932 -0.00276 -0.02113 -0.05389 -0.07495 -3.13427 D10 0.01257 -0.00006 0.00424 -0.00692 -0.00154 0.01102 D11 -0.82539 0.00084 -0.04019 -0.03516 -0.07307 -0.89846 D12 2.29394 0.00049 -0.03220 -0.04002 -0.07001 2.22394 D13 2.96636 0.00645 0.04529 0.07419 0.11727 3.08362 D14 -0.19750 0.00611 0.05328 0.06934 0.12033 -0.07716 D15 1.17378 -0.00345 -0.03902 -0.01182 -0.05048 1.12330 D16 -1.99008 -0.00380 -0.03103 -0.01668 -0.04741 -2.03749 D17 1.12861 -0.00209 -0.00526 -0.00084 -0.00756 1.12105 D18 -0.95507 0.00373 -0.00303 0.01387 0.01398 -0.94108 D19 -3.02761 -0.00058 -0.00547 -0.00411 -0.01155 -3.03917 D20 0.01799 0.00028 0.01134 -0.00540 0.00598 0.02397 D21 3.12911 -0.00024 0.00488 0.00380 0.00866 3.13777 D22 -3.10038 0.00066 0.00287 -0.00037 0.00267 -3.09770 D23 0.01075 0.00014 -0.00359 0.00883 0.00535 0.01610 D24 0.04885 -0.00055 -0.01113 -0.00929 -0.02046 0.02838 D25 -3.10945 -0.00037 -0.01304 -0.01082 -0.02389 -3.13334 D26 -3.11825 -0.00092 -0.00233 -0.01482 -0.01711 -3.13536 D27 0.00664 -0.00073 -0.00424 -0.01634 -0.02054 -0.01390 D28 0.77390 0.00097 0.01256 0.04721 0.05923 0.83313 D29 -3.03499 -0.00230 -0.01563 -0.01720 -0.03270 -3.06769 D30 -1.08643 -0.00371 -0.02815 0.01238 -0.01560 -1.10203 D31 -2.33711 0.00135 0.01908 0.03765 0.05629 -2.28082 D32 0.13718 -0.00192 -0.00911 -0.02676 -0.03564 0.10154 D33 2.08574 -0.00334 -0.02162 0.00282 -0.01854 2.06721 D34 0.02217 0.00051 0.00744 0.00344 0.01091 0.03308 D35 3.13875 0.00055 0.00696 -0.00359 0.00339 -3.14104 D36 3.13032 0.00007 0.00040 0.01357 0.01395 -3.13892 D37 -0.03628 0.00012 -0.00009 0.00654 0.00643 -0.02985 D38 -0.80459 0.00018 -0.01483 -0.02899 -0.04289 -0.84748 D39 2.40628 -0.00287 -0.03982 -0.07746 -0.11575 2.29053 D40 3.02577 0.00335 0.01419 0.03170 0.04562 3.07138 D41 -0.04655 0.00030 -0.01080 -0.01676 -0.02725 -0.07380 D42 0.98545 0.00560 0.03126 0.01913 0.05104 1.03649 D43 -2.08687 0.00255 0.00627 -0.02933 -0.02183 -2.10869 D44 -1.03726 0.00113 0.00779 0.02969 0.03900 -0.99826 D45 1.15303 -0.00123 -0.01324 -0.00809 -0.01887 1.13416 D46 -3.04119 0.00076 0.00810 0.02909 0.03577 -3.00541 D47 -0.85090 -0.00159 -0.01294 -0.00868 -0.02209 -0.87299 D48 1.04922 0.00161 0.01135 0.03979 0.05102 1.10024 D49 -3.04368 -0.00074 -0.00969 0.00201 -0.00684 -3.05052 D50 -0.14795 -0.00002 0.00577 -0.00330 0.00246 -0.14549 D51 1.74192 0.00080 -0.03046 0.00567 -0.02396 1.71796 Item Value Threshold Converged? Maximum Force 0.032049 0.000450 NO RMS Force 0.005083 0.000300 NO Maximum Displacement 0.211908 0.001800 NO RMS Displacement 0.049721 0.001200 NO Predicted change in Energy=-9.106437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299049 -1.508167 1.580141 2 6 0 0.640476 -1.340886 0.110190 3 6 0 1.716929 -0.256547 -0.055031 4 6 0 1.326688 0.996157 0.651175 5 6 0 -0.001012 0.891251 1.379235 6 6 0 -0.057751 -0.361372 2.191525 7 1 0 3.086374 -1.381195 -1.230652 8 1 0 0.294002 -2.477339 2.056926 9 1 0 0.860908 -2.287044 -0.454287 10 6 0 2.847401 -0.455630 -0.728052 11 6 0 2.084173 2.097200 0.672786 12 1 0 -0.352963 1.814310 1.848089 13 1 0 -0.374137 -0.321008 3.232109 14 1 0 3.028432 2.182989 0.156723 15 16 0 -1.232409 0.580219 -0.142723 16 8 0 -0.987787 1.732272 -0.975991 17 8 0 -0.565841 -0.896280 -0.534190 18 1 0 3.612863 0.300136 -0.842371 19 1 0 1.795514 3.002482 1.187351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518325 0.000000 3 C 2.500145 1.536828 0.000000 4 C 2.861933 2.495059 1.490061 0.000000 5 C 2.426439 2.646586 2.515130 1.517848 0.000000 6 C 1.347678 2.403939 2.864872 2.476335 1.494021 7 H 3.960538 2.789606 2.126569 3.505649 4.637615 8 H 1.080113 2.280647 3.378905 3.886869 3.448724 9 H 2.249718 1.123583 2.239440 3.495483 3.769120 10 C 3.595788 2.521279 1.330624 2.514463 3.790542 11 C 4.124153 3.771102 2.490926 1.336618 2.510256 12 H 3.396435 3.736639 3.492101 2.218829 1.093495 13 H 2.142784 3.437436 3.896409 3.359903 2.245425 14 H 4.806276 4.257017 2.777808 2.132836 3.512927 15 S 3.110463 2.694867 3.066996 2.711504 1.982280 16 O 4.323217 3.643533 3.481244 2.923411 2.688519 17 O 2.364918 1.438089 2.418655 2.927127 2.678712 18 H 4.485519 3.526387 2.127055 2.818106 4.283111 19 H 4.768611 4.621605 3.488690 2.128996 2.778780 6 7 8 9 10 6 C 0.000000 7 H 4.757821 0.000000 8 H 2.149223 4.450511 0.000000 9 H 3.398892 2.525075 2.581431 0.000000 10 C 4.119797 1.079993 4.285237 2.715728 0.000000 11 C 3.597081 4.089831 5.103623 4.689165 3.010283 12 H 2.222317 5.614173 4.345161 4.857522 4.693769 13 H 1.088367 5.745900 2.545040 4.356621 5.106790 14 H 4.487619 3.825124 5.727699 5.005266 2.788890 15 S 2.777612 4.866480 4.064117 3.563740 4.249759 16 O 3.909153 5.133938 5.344380 4.454745 4.422337 17 O 2.823793 3.749517 3.154831 1.994046 3.447025 18 H 4.807860 1.804114 5.209138 3.797020 1.081749 19 H 3.969694 5.170076 5.747968 5.616720 4.090694 11 12 13 14 15 11 C 0.000000 12 H 2.720478 0.000000 13 H 4.294317 2.544709 0.000000 14 H 1.079493 3.798747 5.225464 0.000000 15 S 3.737112 2.501946 3.596989 4.562160 0.000000 16 O 3.505507 2.895714 4.722355 4.197167 1.442707 17 O 4.176158 3.614951 3.814800 4.783101 1.666617 18 H 2.803931 5.025840 5.734402 2.210177 4.903530 19 H 1.080573 2.542495 4.464751 1.803844 4.099362 16 17 18 19 16 O 0.000000 17 O 2.698614 0.000000 18 H 4.820254 4.357517 0.000000 19 H 3.747032 4.872376 3.837343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.229045 -1.958097 0.811928 2 6 0 0.502176 -1.377018 -0.563956 3 6 0 1.387945 -0.127672 -0.435956 4 6 0 0.821462 0.830044 0.555084 5 6 0 -0.453782 0.335460 1.213114 6 6 0 -0.289992 -1.072522 1.685194 7 1 0 2.888595 -0.689059 -1.834238 8 1 0 0.390275 -3.003413 1.030932 9 1 0 0.855905 -2.104534 -1.343723 10 6 0 2.518275 0.031249 -1.119811 11 6 0 1.394503 1.997622 0.863196 12 1 0 -0.936062 1.043680 1.892497 13 1 0 -0.582308 -1.344197 2.697758 14 1 0 2.299721 2.359615 0.399680 15 16 0 -1.658194 0.220581 -0.357118 16 8 0 -1.621091 1.567862 -0.871762 17 8 0 -0.775427 -0.985067 -1.095186 18 1 0 3.150656 0.904249 -1.029551 19 1 0 0.978673 2.687610 1.583363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3439975 1.1137006 0.9503093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8872723906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 0.017141 0.013152 -0.034547 Ang= 4.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.268958039298E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9992 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 -0.000424306 0.008401563 -0.004787786 2 6 0.009998410 -0.006810767 0.000461582 3 6 -0.012237846 -0.001493945 0.008223429 4 6 -0.002319052 -0.001828634 0.005289229 5 6 -0.006685317 -0.011863754 -0.018937895 6 6 0.000375515 0.004572730 -0.002608206 7 1 0.000435065 -0.000542223 -0.000027693 8 1 0.001768796 -0.000325884 -0.003937978 9 1 0.000173002 0.004562553 0.006061888 10 6 -0.000089343 -0.000719783 -0.001512925 11 6 -0.003964540 0.000643735 0.000361974 12 1 0.003652023 -0.000158857 0.004450414 13 1 0.000121795 0.003175055 -0.002526342 14 1 0.000195183 0.000078852 -0.000024117 15 16 0.013998831 -0.002535147 0.027723062 16 8 0.000957125 0.004040694 -0.008714763 17 8 -0.006640341 0.000706925 -0.009559772 18 1 0.000204865 0.000105923 -0.000031847 19 1 0.000480134 -0.000009037 0.000097746 ------------------------------------------------------------------- Cartesian Forces: Max 0.027723062 RMS 0.006508478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017939620 RMS 0.003476117 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.18D-02 DEPred=-9.11D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 3.2357D+00 1.5939D+00 Trust test= 1.29D+00 RLast= 5.31D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01217 0.01555 0.01575 0.01961 0.02242 Eigenvalues --- 0.02317 0.02832 0.02835 0.02840 0.02846 Eigenvalues --- 0.03143 0.03535 0.05253 0.06081 0.06170 Eigenvalues --- 0.07865 0.08792 0.09557 0.11455 0.12914 Eigenvalues --- 0.14200 0.14909 0.15675 0.15994 0.16000 Eigenvalues --- 0.16004 0.16005 0.16023 0.16517 0.20327 Eigenvalues --- 0.21297 0.24978 0.25348 0.30794 0.34173 Eigenvalues --- 0.34598 0.34815 0.34914 0.35574 0.35958 Eigenvalues --- 0.35984 0.36005 0.36096 0.36272 0.42056 Eigenvalues --- 0.48627 0.51828 0.56496 0.57234 0.64047 Eigenvalues --- 1.15703 RFO step: Lambda=-5.94557903D-03 EMin= 1.21672108D-02 Quartic linear search produced a step of 0.37890. Iteration 1 RMS(Cart)= 0.02891398 RMS(Int)= 0.00124288 Iteration 2 RMS(Cart)= 0.00087518 RMS(Int)= 0.00075511 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00075511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86922 -0.00861 0.01854 -0.02945 -0.01087 2.85835 R2 2.54674 -0.00107 -0.00460 0.00441 -0.00015 2.54659 R3 2.04112 -0.00145 -0.00288 -0.00305 -0.00593 2.03518 R4 2.90418 -0.00938 0.00130 -0.02550 -0.02413 2.88005 R5 2.12326 -0.00685 0.00565 -0.02663 -0.02097 2.10229 R6 2.71759 0.00461 -0.03032 0.11453 0.08428 2.80187 R7 2.81581 -0.00277 -0.00550 -0.00593 -0.01153 2.80428 R8 2.51451 0.00144 -0.00229 0.00682 0.00453 2.51904 R9 2.86832 -0.01115 -0.00177 -0.02996 -0.03187 2.83645 R10 2.52584 -0.00127 -0.00061 0.00106 0.00045 2.52629 R11 2.82329 -0.01122 0.01395 -0.03188 -0.01794 2.80535 R12 2.06641 0.00060 0.00055 0.00794 0.00849 2.07490 R13 3.74597 -0.01794 -0.09937 -0.06933 -0.16873 3.57724 R14 2.05672 -0.00233 -0.00231 -0.00677 -0.00907 2.04764 R15 2.04089 0.00057 0.00013 0.00195 0.00207 2.04296 R16 2.04421 0.00022 -0.00036 0.00063 0.00027 2.04448 R17 2.03995 0.00019 0.00066 0.00095 0.00160 2.04155 R18 2.04199 -0.00009 0.00108 -0.00011 0.00097 2.04296 R19 2.72632 0.00842 0.00533 0.00725 0.01258 2.73890 R20 3.14945 -0.00061 0.05195 -0.01332 0.03871 3.18816 A1 1.98776 0.00251 -0.00598 0.01939 0.01366 2.00142 A2 2.12618 -0.00539 -0.00040 -0.03188 -0.03266 2.09351 A3 2.16766 0.00293 0.00772 0.01246 0.01981 2.18747 A4 1.91700 -0.00363 -0.01811 0.00336 -0.01677 1.90023 A5 2.02386 0.00066 -0.02188 0.00095 -0.02397 1.99990 A6 1.85380 -0.00078 0.00523 -0.02440 -0.01820 1.83560 A7 1.98529 0.00194 -0.01685 0.01767 -0.00375 1.98154 A8 1.89784 0.00128 0.02056 -0.02268 -0.00260 1.89524 A9 1.77195 0.00086 0.04946 0.02007 0.07017 1.84212 A10 1.93776 0.00279 -0.00534 0.02272 0.01764 1.95540 A11 2.14586 -0.00283 0.00443 -0.01527 -0.01097 2.13489 A12 2.19938 0.00003 0.00093 -0.00738 -0.00659 2.19279 A13 1.98048 -0.00084 -0.00058 -0.00542 -0.00600 1.97448 A14 2.15529 0.00367 0.00290 0.01701 0.01984 2.17512 A15 2.14707 -0.00283 -0.00230 -0.01114 -0.01352 2.13355 A16 1.93046 0.00012 -0.01236 0.01561 0.00173 1.93219 A17 2.01403 -0.00145 -0.00425 -0.01313 -0.01901 1.99501 A18 1.75783 0.00141 0.02824 0.00091 0.02935 1.78718 A19 2.05150 -0.00108 -0.00943 -0.02463 -0.03495 2.01655 A20 1.83619 0.00019 0.01681 -0.00925 0.00743 1.84362 A21 1.83559 0.00157 -0.00721 0.03703 0.03039 1.86597 A22 2.04513 -0.00086 -0.00650 -0.00335 -0.00984 2.03529 A23 2.14392 0.00384 0.01112 0.01984 0.03040 2.17433 A24 2.09413 -0.00299 -0.00382 -0.01646 -0.02081 2.07332 A25 2.15507 0.00020 -0.00043 0.00162 0.00118 2.15625 A26 2.15328 -0.00003 0.00063 0.00035 0.00097 2.15425 A27 1.97468 -0.00016 -0.00022 -0.00182 -0.00205 1.97264 A28 2.15731 -0.00014 -0.00077 -0.00071 -0.00150 2.15581 A29 2.14889 0.00046 0.00087 0.00414 0.00498 2.15388 A30 1.97658 -0.00031 -0.00015 -0.00310 -0.00327 1.97331 A31 1.78526 0.00269 -0.00401 0.03313 0.02986 1.81512 A32 1.64175 0.00638 0.00036 0.04078 0.04099 1.68274 A33 2.09898 -0.00388 -0.02007 -0.01894 -0.04004 2.05894 A34 2.09918 -0.00839 -0.01045 -0.04325 -0.05384 2.04534 D1 0.94525 -0.00143 0.03288 -0.04029 -0.00798 0.93727 D2 -3.05720 -0.00152 -0.03890 -0.01102 -0.04857 -3.10577 D3 -1.10416 -0.00063 0.01466 -0.00164 0.01306 -1.09110 D4 -2.25455 -0.00046 0.05088 -0.04016 0.00987 -2.24468 D5 0.02619 -0.00055 -0.02091 -0.01088 -0.03072 -0.00453 D6 1.97923 0.00034 0.03266 -0.00150 0.03091 2.01013 D7 -0.05247 -0.00075 -0.01049 0.00335 -0.00691 -0.05938 D8 3.09282 0.00036 0.01733 -0.00455 0.01365 3.10647 D9 -3.13427 -0.00143 -0.02840 0.00490 -0.02385 3.12507 D10 0.01102 -0.00032 -0.00059 -0.00300 -0.00329 0.00773 D11 -0.89846 0.00165 -0.02769 0.04177 0.01461 -0.88385 D12 2.22394 0.00139 -0.02653 0.04526 0.01939 2.24332 D13 3.08362 0.00234 0.04443 0.02184 0.06531 -3.13425 D14 -0.07716 0.00207 0.04559 0.02534 0.07009 -0.00707 D15 1.12330 -0.00057 -0.01913 0.00159 -0.01741 1.10589 D16 -2.03749 -0.00083 -0.01796 0.00508 -0.01262 -2.05011 D17 1.12105 -0.00171 -0.00286 -0.01553 -0.01877 1.10229 D18 -0.94108 0.00232 0.00530 0.00530 0.01158 -0.92951 D19 -3.03917 -0.00089 -0.00438 -0.01530 -0.02071 -3.05988 D20 0.02397 0.00027 0.00227 -0.01100 -0.00863 0.01534 D21 3.13777 0.00023 0.00328 0.00667 0.01032 -3.13510 D22 -3.09770 0.00058 0.00101 -0.01453 -0.01356 -3.11126 D23 0.01610 0.00054 0.00203 0.00314 0.00539 0.02148 D24 0.02838 -0.00016 -0.00775 -0.00904 -0.01685 0.01154 D25 -3.13334 0.00017 -0.00905 0.00105 -0.00805 -3.14139 D26 -3.13536 -0.00044 -0.00648 -0.00470 -0.01113 3.13669 D27 -0.01390 -0.00011 -0.00778 0.00540 -0.00234 -0.01624 D28 0.83313 0.00078 0.02244 -0.00931 0.01289 0.84603 D29 -3.06769 -0.00225 -0.01239 -0.04362 -0.05573 -3.12343 D30 -1.10203 -0.00015 -0.00591 -0.00475 -0.01041 -1.11244 D31 -2.28082 0.00070 0.02133 -0.02739 -0.00614 -2.28696 D32 0.10154 -0.00233 -0.01350 -0.06170 -0.07476 0.02678 D33 2.06721 -0.00023 -0.00702 -0.02284 -0.02945 2.03776 D34 0.03308 -0.00004 0.00413 -0.01390 -0.00985 0.02323 D35 -3.14104 0.00026 0.00128 -0.00050 0.00070 -3.14034 D36 -3.13892 -0.00004 0.00528 0.00557 0.01093 -3.12798 D37 -0.02985 0.00026 0.00243 0.01897 0.02148 -0.00837 D38 -0.84748 -0.00051 -0.01625 0.01334 -0.00270 -0.85017 D39 2.29053 -0.00157 -0.04386 0.02108 -0.02190 2.26863 D40 3.07138 0.00275 0.01728 0.04241 0.05891 3.13029 D41 -0.07380 0.00169 -0.01032 0.05015 0.03971 -0.03409 D42 1.03649 0.00124 0.01934 0.01627 0.03543 1.07191 D43 -2.10869 0.00018 -0.00827 0.02401 0.01623 -2.09247 D44 -0.99826 0.00216 0.01478 0.00549 0.02018 -0.97808 D45 1.13416 0.00061 -0.00715 0.00529 -0.00113 1.13304 D46 -3.00541 0.00141 0.01355 -0.00876 0.00379 -3.00162 D47 -0.87299 -0.00013 -0.00837 -0.00896 -0.01751 -0.89050 D48 1.10024 0.00175 0.01933 0.00536 0.02456 1.12480 D49 -3.05052 0.00020 -0.00259 0.00516 0.00325 -3.04727 D50 -0.14549 -0.00029 0.00093 0.00641 0.00736 -0.13814 D51 1.71796 0.00595 -0.00908 0.06663 0.05663 1.77459 Item Value Threshold Converged? Maximum Force 0.017940 0.000450 NO RMS Force 0.003476 0.000300 NO Maximum Displacement 0.113872 0.001800 NO RMS Displacement 0.028837 0.001200 NO Predicted change in Energy=-4.493079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297350 -1.500628 1.561551 2 6 0 0.646378 -1.354989 0.097022 3 6 0 1.705117 -0.268869 -0.051867 4 6 0 1.321348 0.982382 0.647584 5 6 0 -0.000392 0.882559 1.351849 6 6 0 -0.067314 -0.354627 2.169597 7 1 0 3.085858 -1.395042 -1.219621 8 1 0 0.316195 -2.472757 2.024673 9 1 0 0.912514 -2.307549 -0.412314 10 6 0 2.838519 -0.465945 -0.725296 11 6 0 2.061246 2.095506 0.673878 12 1 0 -0.311838 1.804070 1.861162 13 1 0 -0.379191 -0.279865 3.204614 14 1 0 3.008981 2.194054 0.164736 15 16 0 -1.205732 0.611767 -0.082464 16 8 0 -0.970977 1.744053 -0.956234 17 8 0 -0.601748 -0.890950 -0.555062 18 1 0 3.601898 0.291755 -0.842041 19 1 0 1.762695 2.996622 1.191184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512573 0.000000 3 C 2.470254 1.524059 0.000000 4 C 2.837120 2.494395 1.483961 0.000000 5 C 2.410852 2.645662 2.490977 1.500984 0.000000 6 C 1.347598 2.409492 2.843198 2.456115 1.484527 7 H 3.939777 2.772403 2.130343 3.500299 4.617885 8 H 1.076973 2.252613 3.331403 3.852881 3.436723 9 H 2.219390 1.112484 2.216836 3.480543 3.757986 10 C 3.571803 2.504413 1.333021 2.506842 3.767281 11 C 4.102618 3.773663 2.498760 1.336856 2.486209 12 H 3.373708 3.742997 3.467689 2.194366 1.097989 13 H 2.155836 3.444534 3.866410 3.320166 2.219787 14 H 4.791108 4.264058 2.795169 2.132932 3.490786 15 S 3.069895 2.707519 3.041299 2.656399 1.892994 16 O 4.298354 3.650924 3.468604 2.899505 2.647915 17 O 2.379103 1.482688 2.441684 2.941773 2.672690 18 H 4.462055 3.511226 2.129895 2.810135 4.258955 19 H 4.744435 4.623838 3.494556 2.132475 2.757454 6 7 8 9 10 6 C 0.000000 7 H 4.744656 0.000000 8 H 2.157442 4.399767 0.000000 9 H 3.382342 2.491554 2.514318 0.000000 10 C 4.103250 1.081090 4.236949 2.683088 0.000000 11 C 3.573667 4.101108 5.073349 4.678279 3.020409 12 H 2.194287 5.591948 4.325784 4.855218 4.665563 13 H 1.083566 5.729227 2.585459 4.343061 5.082565 14 H 4.469770 3.847592 5.699964 4.999260 2.810126 15 S 2.702164 4.872182 4.033680 3.621902 4.234461 16 O 3.871935 5.136263 5.322039 4.500985 4.410179 17 O 2.827902 3.780766 3.162240 2.078490 3.470597 18 H 4.790710 1.803926 5.162986 3.764816 1.081891 19 H 3.941712 5.181646 5.718494 5.606090 4.101178 11 12 13 14 15 11 C 0.000000 12 H 2.669477 0.000000 13 H 4.242964 2.480359 0.000000 14 H 1.080342 3.749372 5.180815 0.000000 15 S 3.666971 2.449146 3.504720 4.508719 0.000000 16 O 3.460515 2.894095 4.664666 4.159224 1.449363 17 O 4.185780 3.631159 3.815510 4.803408 1.687099 18 H 2.815162 4.991166 5.705369 2.232463 4.877773 19 H 1.081087 2.484902 4.401924 1.803036 4.015130 16 17 18 19 16 O 0.000000 17 O 2.690819 0.000000 18 H 4.799312 4.376276 0.000000 19 H 3.695037 4.873724 3.851361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.270307 -1.917717 0.849629 2 6 0 0.570968 -1.386342 -0.534249 3 6 0 1.393770 -0.110069 -0.404324 4 6 0 0.777285 0.856303 0.538125 5 6 0 -0.492695 0.348540 1.156412 6 6 0 -0.307524 -1.027970 1.680581 7 1 0 2.958933 -0.659807 -1.740892 8 1 0 0.484261 -2.945710 1.089054 9 1 0 1.014980 -2.132202 -1.230070 10 6 0 2.537837 0.070602 -1.064182 11 6 0 1.283720 2.057734 0.833544 12 1 0 -0.975015 1.055946 1.843815 13 1 0 -0.618927 -1.246340 2.695203 14 1 0 2.188994 2.448516 0.392061 15 16 0 -1.633648 0.173824 -0.343964 16 8 0 -1.634114 1.495043 -0.939810 17 8 0 -0.749765 -1.040428 -1.112499 18 1 0 3.136023 0.968615 -0.985227 19 1 0 0.818128 2.746380 1.524732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576184 1.1302883 0.9592071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7305904955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.011919 0.009160 -0.014519 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.301852426584E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9991 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 -0.002555788 0.005821820 -0.000698106 2 6 -0.009909917 0.002439773 -0.002987387 3 6 -0.003540950 0.000246998 0.000097363 4 6 0.007021662 0.003392214 0.000795517 5 6 -0.006930337 -0.002029543 -0.004076921 6 6 0.002670991 -0.004665829 0.001614758 7 1 -0.000053175 0.000071508 -0.000226451 8 1 0.000232483 -0.001297897 -0.000631391 9 1 -0.005269962 0.003817394 -0.000571732 10 6 0.000060773 -0.000483489 -0.000581472 11 6 -0.000423435 0.000008729 -0.000303589 12 1 0.002034502 0.002211536 0.004369510 13 1 -0.000480245 0.000118161 -0.000009469 14 1 -0.000054743 0.000068207 -0.000044823 15 16 -0.001283085 -0.006505980 0.006084510 16 8 0.000953495 0.001376833 -0.006539338 17 8 0.017208663 -0.004321194 0.003822366 18 1 0.000107693 0.000064979 0.000179838 19 1 0.000211375 -0.000334220 -0.000293185 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208663 RMS 0.003881349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018019669 RMS 0.002386507 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.29D-03 DEPred=-4.49D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 3.2357D+00 9.5129D-01 Trust test= 7.32D-01 RLast= 3.17D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.01562 0.01587 0.01916 0.02165 Eigenvalues --- 0.02316 0.02831 0.02837 0.02839 0.02845 Eigenvalues --- 0.03162 0.03200 0.05669 0.05968 0.06817 Eigenvalues --- 0.07579 0.08481 0.10876 0.11277 0.12977 Eigenvalues --- 0.13766 0.15033 0.15993 0.16000 0.16000 Eigenvalues --- 0.16015 0.16025 0.16089 0.19392 0.21253 Eigenvalues --- 0.22793 0.24982 0.25339 0.30712 0.34106 Eigenvalues --- 0.34578 0.34793 0.34916 0.35699 0.35960 Eigenvalues --- 0.35987 0.36014 0.36107 0.36491 0.42210 Eigenvalues --- 0.47464 0.51296 0.56371 0.56838 0.63376 Eigenvalues --- 1.14824 RFO step: Lambda=-3.02101263D-03 EMin= 1.22067356D-02 Quartic linear search produced a step of -0.16715. Iteration 1 RMS(Cart)= 0.02252293 RMS(Int)= 0.00050677 Iteration 2 RMS(Cart)= 0.00052690 RMS(Int)= 0.00019320 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85835 -0.00116 0.00182 0.01685 0.01885 2.87720 R2 2.54659 -0.00332 0.00003 -0.01686 -0.01665 2.52994 R3 2.03518 0.00090 0.00099 -0.00072 0.00027 2.03546 R4 2.88005 -0.00054 0.00403 0.00305 0.00706 2.88712 R5 2.10229 -0.00427 0.00351 -0.00671 -0.00320 2.09909 R6 2.80187 -0.01802 -0.01409 -0.09433 -0.10848 2.69340 R7 2.80428 -0.00048 0.00193 0.00077 0.00277 2.80705 R8 2.51904 0.00047 -0.00076 0.00108 0.00033 2.51937 R9 2.83645 0.00389 0.00533 0.00609 0.01149 2.84794 R10 2.52629 -0.00037 -0.00008 -0.00177 -0.00184 2.52445 R11 2.80535 0.00178 0.00300 0.01341 0.01638 2.82173 R12 2.07490 0.00331 -0.00142 0.01120 0.00978 2.08468 R13 3.57724 0.00093 0.02820 -0.08241 -0.05432 3.52292 R14 2.04764 0.00014 0.00152 -0.00344 -0.00193 2.04572 R15 2.04296 0.00003 -0.00035 0.00074 0.00039 2.04335 R16 2.04448 0.00010 -0.00004 0.00049 0.00045 2.04492 R17 2.04155 -0.00002 -0.00027 0.00035 0.00008 2.04163 R18 2.04296 -0.00048 -0.00016 -0.00100 -0.00116 2.04179 R19 2.73890 0.00517 -0.00210 0.01086 0.00876 2.74766 R20 3.18816 -0.00204 -0.00647 0.04257 0.03585 3.22401 A1 2.00142 0.00149 -0.00228 0.00400 0.00166 2.00308 A2 2.09351 -0.00192 0.00546 -0.02015 -0.01476 2.07875 A3 2.18747 0.00042 -0.00331 0.01708 0.01371 2.20117 A4 1.90023 0.00033 0.00280 -0.02573 -0.02327 1.87696 A5 1.99990 0.00060 0.00401 -0.01572 -0.01177 1.98813 A6 1.83560 0.00060 0.00304 0.01783 0.02112 1.85672 A7 1.98154 0.00079 0.00063 0.00110 0.00165 1.98319 A8 1.89524 0.00112 0.00043 0.02281 0.02345 1.91869 A9 1.84212 -0.00353 -0.01173 0.00524 -0.00659 1.83553 A10 1.95540 0.00151 -0.00295 0.00463 0.00156 1.95696 A11 2.13489 -0.00115 0.00183 -0.00540 -0.00350 2.13138 A12 2.19279 -0.00036 0.00110 0.00083 0.00199 2.19479 A13 1.97448 -0.00312 0.00100 -0.01500 -0.01405 1.96043 A14 2.17512 0.00113 -0.00332 0.01117 0.00784 2.18296 A15 2.13355 0.00200 0.00226 0.00398 0.00623 2.13977 A16 1.93219 0.00129 -0.00029 -0.01843 -0.01945 1.91274 A17 1.99501 -0.00151 0.00318 -0.01642 -0.01419 1.98083 A18 1.78718 -0.00064 -0.00491 0.03122 0.02659 1.81377 A19 2.01655 -0.00069 0.00584 -0.02873 -0.02329 1.99326 A20 1.84362 -0.00221 -0.00124 0.00987 0.00891 1.85253 A21 1.86597 0.00384 -0.00508 0.03647 0.03135 1.89733 A22 2.03529 -0.00164 0.00164 -0.01135 -0.00991 2.02538 A23 2.17433 0.00102 -0.00508 0.01944 0.01447 2.18880 A24 2.07332 0.00064 0.00348 -0.00829 -0.00470 2.06862 A25 2.15625 0.00012 -0.00020 0.00095 0.00076 2.15701 A26 2.15425 -0.00014 -0.00016 -0.00045 -0.00061 2.15364 A27 1.97264 0.00002 0.00034 -0.00049 -0.00015 1.97249 A28 2.15581 -0.00002 0.00025 -0.00083 -0.00058 2.15523 A29 2.15388 0.00013 -0.00083 0.00198 0.00115 2.15503 A30 1.97331 -0.00011 0.00055 -0.00111 -0.00056 1.97275 A31 1.81512 0.00376 -0.00499 0.02901 0.02381 1.83893 A32 1.68274 -0.00111 -0.00685 0.00692 -0.00027 1.68247 A33 2.05894 -0.00312 0.00669 -0.06623 -0.05907 1.99987 A34 2.04534 0.00257 0.00900 -0.01162 -0.00274 2.04260 D1 0.93727 0.00004 0.00133 0.01755 0.01864 0.95591 D2 -3.10577 0.00188 0.00812 -0.01547 -0.00725 -3.11302 D3 -1.09110 -0.00172 -0.00218 -0.00591 -0.00810 -1.09920 D4 -2.24468 -0.00015 -0.00165 0.04182 0.03986 -2.20482 D5 -0.00453 0.00169 0.00513 0.00880 0.01397 0.00944 D6 2.01013 -0.00191 -0.00517 0.01837 0.01312 2.02326 D7 -0.05938 0.00004 0.00116 0.00973 0.01090 -0.04848 D8 3.10647 -0.00073 -0.00228 0.01923 0.01706 3.12352 D9 3.12507 0.00030 0.00399 -0.01504 -0.01127 3.11380 D10 0.00773 -0.00047 0.00055 -0.00554 -0.00511 0.00263 D11 -0.88385 0.00028 -0.00244 -0.01787 -0.02009 -0.90394 D12 2.24332 0.00041 -0.00324 -0.01324 -0.01632 2.22700 D13 -3.13425 -0.00144 -0.01092 0.02396 0.01316 -3.12109 D14 -0.00707 -0.00130 -0.01172 0.02859 0.01693 0.00985 D15 1.10589 0.00174 0.00291 0.00170 0.00465 1.11055 D16 -2.05011 0.00188 0.00211 0.00632 0.00842 -2.04169 D17 1.10229 0.00006 0.00314 -0.02150 -0.01820 1.08409 D18 -0.92951 -0.00115 -0.00194 -0.01159 -0.01367 -0.94318 D19 -3.05988 -0.00068 0.00346 -0.02819 -0.02459 -3.08447 D20 0.01534 -0.00003 0.00144 -0.00506 -0.00352 0.01182 D21 -3.13510 0.00066 -0.00172 0.01347 0.01167 -3.12343 D22 -3.11126 -0.00016 0.00227 -0.00981 -0.00740 -3.11866 D23 0.02148 0.00052 -0.00090 0.00872 0.00780 0.02928 D24 0.01154 0.00012 0.00282 -0.00206 0.00078 0.01232 D25 -3.14139 0.00007 0.00135 -0.00101 0.00037 -3.14103 D26 3.13669 0.00029 0.00186 0.00324 0.00507 -3.14143 D27 -0.01624 0.00024 0.00039 0.00429 0.00465 -0.01159 D28 0.84603 0.00050 -0.00216 0.03958 0.03705 0.88308 D29 -3.12343 -0.00065 0.00932 -0.03466 -0.02530 3.13446 D30 -1.11244 0.00283 0.00174 0.02001 0.02163 -1.09081 D31 -2.28696 -0.00016 0.00103 0.02151 0.02228 -2.26468 D32 0.02678 -0.00132 0.01250 -0.05273 -0.04007 -0.01330 D33 2.03776 0.00217 0.00492 0.00194 0.00686 2.04462 D34 0.02323 -0.00029 0.00165 -0.00813 -0.00649 0.01674 D35 -3.14034 -0.00039 -0.00012 -0.00590 -0.00602 3.13682 D36 -3.12798 0.00043 -0.00183 0.01193 0.01010 -3.11788 D37 -0.00837 0.00033 -0.00359 0.01416 0.01057 0.00220 D38 -0.85017 -0.00099 0.00045 -0.04451 -0.04378 -0.89396 D39 2.26863 -0.00026 0.00366 -0.05303 -0.04921 2.21942 D40 3.13029 0.00058 -0.00985 0.02436 0.01439 -3.13850 D41 -0.03409 0.00131 -0.00664 0.01584 0.00896 -0.02512 D42 1.07191 -0.00229 -0.00592 -0.01152 -0.01727 1.05464 D43 -2.09247 -0.00156 -0.00271 -0.02004 -0.02269 -2.11516 D44 -0.97808 0.00235 -0.00337 0.04201 0.03857 -0.93951 D45 1.13304 -0.00032 0.00019 -0.01811 -0.01816 1.11488 D46 -3.00162 0.00204 -0.00063 0.04559 0.04528 -2.95634 D47 -0.89050 -0.00064 0.00293 -0.01454 -0.01145 -0.90195 D48 1.12480 0.00200 -0.00410 0.05431 0.05048 1.17528 D49 -3.04727 -0.00067 -0.00054 -0.00581 -0.00624 -3.05352 D50 -0.13814 0.00053 -0.00123 0.02031 0.01919 -0.11895 D51 1.77459 0.00330 -0.00947 0.03810 0.02894 1.80353 Item Value Threshold Converged? Maximum Force 0.018020 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.098001 0.001800 NO RMS Displacement 0.022721 0.001200 NO Predicted change in Energy=-1.725037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294416 -1.487737 1.556358 2 6 0 0.619521 -1.338697 0.076410 3 6 0 1.696395 -0.262634 -0.052394 4 6 0 1.322782 0.990039 0.653096 5 6 0 -0.017224 0.885298 1.334757 6 6 0 -0.058654 -0.351585 2.170242 7 1 0 3.067673 -1.400034 -1.221798 8 1 0 0.345891 -2.464089 2.008323 9 1 0 0.882678 -2.294205 -0.425196 10 6 0 2.831412 -0.471976 -0.719714 11 6 0 2.064522 2.100441 0.690583 12 1 0 -0.310706 1.803501 1.871180 13 1 0 -0.339450 -0.262591 3.211943 14 1 0 3.016778 2.198371 0.189737 15 16 0 -1.213003 0.603873 -0.067506 16 8 0 -0.974230 1.692193 -1.001670 17 8 0 -0.580749 -0.903232 -0.556960 18 1 0 3.607737 0.274721 -0.823450 19 1 0 1.765119 2.999890 1.209009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522548 0.000000 3 C 2.460591 1.527796 0.000000 4 C 2.830688 2.500031 1.485426 0.000000 5 C 2.403648 2.633446 2.485644 1.507066 0.000000 6 C 1.338788 2.412145 2.833412 2.451541 1.493195 7 H 3.926424 2.771743 2.131101 3.503187 4.612517 8 H 1.077119 2.252480 3.304061 3.836920 3.435686 9 H 2.218784 1.110791 2.220000 3.484632 3.743862 10 C 3.556490 2.505490 1.333193 2.509593 3.765338 11 C 4.093637 3.780596 2.504327 1.335881 2.495035 12 H 3.361181 3.736299 3.463741 2.194022 1.103167 13 H 2.154932 3.450970 3.847150 3.298453 2.223804 14 H 4.781872 4.274405 2.803317 2.131758 3.498628 15 S 3.046979 2.674404 3.035731 2.664320 1.864251 16 O 4.273748 3.590069 3.443067 2.916768 2.650629 17 O 2.360863 1.425284 2.418747 2.944850 2.663644 18 H 4.443855 3.513162 2.129908 2.812985 4.262746 19 H 4.735232 4.628014 3.498560 2.131714 2.768403 6 7 8 9 10 6 C 0.000000 7 H 4.730656 0.000000 8 H 2.156976 4.355915 0.000000 9 H 3.375823 2.491650 2.497803 0.000000 10 C 4.088865 1.081296 4.193866 2.684180 0.000000 11 C 3.565067 4.113009 5.052234 4.685577 3.032224 12 H 2.190289 5.589508 4.319983 4.846515 4.665129 13 H 1.082547 5.706166 2.600959 4.341640 5.055307 14 H 4.459031 3.865688 5.672691 5.011563 2.827051 15 S 2.693128 4.865412 4.018907 3.594257 4.235578 16 O 3.882825 5.093850 5.298816 4.435290 4.387030 17 O 2.830994 3.741632 3.142549 2.023311 3.443155 18 H 4.774608 1.804205 5.114651 3.766156 1.082127 19 H 3.934781 5.192765 5.701594 5.610417 4.112275 11 12 13 14 15 11 C 0.000000 12 H 2.669024 0.000000 13 H 4.209544 2.463170 0.000000 14 H 1.080383 3.749042 5.143377 0.000000 15 S 3.681927 2.451887 3.502662 4.527654 0.000000 16 O 3.502056 2.950579 4.688140 4.195690 1.453999 17 O 4.192359 3.646257 3.830572 4.808295 1.706071 18 H 2.829676 4.995237 5.670396 2.253045 4.890739 19 H 1.080471 2.485732 4.368608 1.802221 4.029839 16 17 18 19 16 O 0.000000 17 O 2.662485 0.000000 18 H 4.799522 4.359129 0.000000 19 H 3.755157 4.884272 3.866870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.225665 -1.894398 0.876850 2 6 0 0.501682 -1.389739 -0.532861 3 6 0 1.378571 -0.144433 -0.412699 4 6 0 0.806904 0.853805 0.527092 5 6 0 -0.487002 0.385812 1.141940 6 6 0 -0.307165 -0.986034 1.703483 7 1 0 2.907815 -0.767322 -1.759923 8 1 0 0.447901 -2.920148 1.118994 9 1 0 0.916700 -2.162409 -1.214475 10 6 0 2.523965 -0.016668 -1.082886 11 6 0 1.349861 2.041272 0.809399 12 1 0 -0.925123 1.110212 1.849239 13 1 0 -0.585557 -1.163152 2.734518 14 1 0 2.265158 2.399890 0.361232 15 16 0 -1.635627 0.203020 -0.315001 16 8 0 -1.597059 1.485395 -0.999209 17 8 0 -0.763131 -1.041490 -1.090001 18 1 0 3.160909 0.855341 -1.012890 19 1 0 0.908857 2.750324 1.495095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3617364 1.1293689 0.9669200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1837139689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.009374 -0.003704 0.011851 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.315526294059E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9991 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 0.001400050 -0.003100549 -0.003294574 2 6 0.008146605 -0.004742328 0.008923140 3 6 -0.000583710 0.001291914 -0.000738625 4 6 0.003645963 0.001225159 -0.001250397 5 6 -0.000435434 0.000588862 0.003332867 6 6 -0.000572971 0.003188877 0.002756933 7 1 -0.000151385 0.000185964 -0.000059892 8 1 -0.000280169 -0.001074721 0.000071193 9 1 -0.002053376 0.001122337 -0.000858791 10 6 -0.000137177 0.000240968 -0.000024393 11 6 -0.000529317 -0.000431982 -0.000085682 12 1 0.001176889 0.001096899 0.001925508 13 1 -0.000646365 -0.000129683 0.000202318 14 1 0.000078067 -0.000074539 0.000053546 15 16 -0.003122737 -0.003294002 0.000145077 16 8 0.000029252 -0.000515528 -0.003500930 17 8 -0.006064063 0.004603837 -0.007536294 18 1 -0.000023659 -0.000054814 0.000118614 19 1 0.000123537 -0.000126671 -0.000179619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923140 RMS 0.002657014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007938603 RMS 0.001366658 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.37D-03 DEPred=-1.73D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.2357D+00 6.7626D-01 Trust test= 7.93D-01 RLast= 2.25D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01584 0.01591 0.01989 0.02285 Eigenvalues --- 0.02366 0.02832 0.02838 0.02839 0.02852 Eigenvalues --- 0.03175 0.03328 0.05703 0.06156 0.06867 Eigenvalues --- 0.07536 0.08368 0.10629 0.11058 0.12600 Eigenvalues --- 0.13096 0.15316 0.15997 0.16000 0.16001 Eigenvalues --- 0.16017 0.16028 0.16370 0.19780 0.21283 Eigenvalues --- 0.24742 0.25017 0.25508 0.30879 0.33782 Eigenvalues --- 0.34558 0.34783 0.34916 0.35619 0.35828 Eigenvalues --- 0.35966 0.35988 0.36014 0.36152 0.42200 Eigenvalues --- 0.49100 0.52754 0.56423 0.57383 0.64117 Eigenvalues --- 1.13943 RFO step: Lambda=-9.82363862D-04 EMin= 1.21818914D-02 Quartic linear search produced a step of -0.16775. Iteration 1 RMS(Cart)= 0.01377518 RMS(Int)= 0.00014061 Iteration 2 RMS(Cart)= 0.00014536 RMS(Int)= 0.00005872 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87720 -0.00085 -0.00316 -0.00825 -0.01147 2.86572 R2 2.52994 0.00485 0.00279 0.00504 0.00779 2.53773 R3 2.03546 0.00099 -0.00005 0.00239 0.00234 2.03780 R4 2.88712 0.00114 -0.00118 -0.00490 -0.00605 2.88107 R5 2.09909 -0.00106 0.00054 -0.00995 -0.00942 2.08967 R6 2.69340 0.00794 0.01820 0.01456 0.03273 2.72613 R7 2.80705 -0.00031 -0.00046 -0.00299 -0.00344 2.80361 R8 2.51937 -0.00034 -0.00005 -0.00002 -0.00008 2.51929 R9 2.84794 0.00288 -0.00193 0.00096 -0.00100 2.84695 R10 2.52445 -0.00071 0.00031 -0.00200 -0.00169 2.52276 R11 2.82173 0.00120 -0.00275 -0.00475 -0.00747 2.81426 R12 2.08468 0.00154 -0.00164 0.00595 0.00431 2.08900 R13 3.52292 0.00620 0.00911 0.01860 0.02775 3.55067 R14 2.04572 0.00035 0.00032 -0.00045 -0.00013 2.04559 R15 2.04335 -0.00016 -0.00007 0.00000 -0.00006 2.04329 R16 2.04492 -0.00007 -0.00007 0.00011 0.00003 2.04495 R17 2.04163 0.00004 -0.00001 0.00014 0.00013 2.04176 R18 2.04179 -0.00023 0.00020 -0.00101 -0.00082 2.04098 R19 2.74766 0.00187 -0.00147 0.00412 0.00265 2.75031 R20 3.22401 -0.00202 -0.00601 -0.00972 -0.01573 3.20828 A1 2.00308 -0.00018 -0.00028 0.00498 0.00466 2.00774 A2 2.07875 -0.00019 0.00248 -0.01251 -0.00999 2.06876 A3 2.20117 0.00038 -0.00230 0.00760 0.00534 2.20651 A4 1.87696 0.00074 0.00390 0.00521 0.00904 1.88600 A5 1.98813 0.00013 0.00197 0.00582 0.00764 1.99576 A6 1.85672 0.00048 -0.00354 0.00220 -0.00137 1.85535 A7 1.98319 0.00052 -0.00028 0.01327 0.01281 1.99600 A8 1.91869 -0.00069 -0.00393 -0.01076 -0.01468 1.90401 A9 1.83553 -0.00127 0.00111 -0.01767 -0.01648 1.81905 A10 1.95696 0.00099 -0.00026 0.00881 0.00856 1.96552 A11 2.13138 -0.00018 0.00059 -0.00551 -0.00494 2.12644 A12 2.19479 -0.00082 -0.00033 -0.00322 -0.00357 2.19121 A13 1.96043 -0.00035 0.00236 -0.00517 -0.00286 1.95757 A14 2.18296 -0.00019 -0.00132 0.00368 0.00237 2.18534 A15 2.13977 0.00054 -0.00104 0.00140 0.00036 2.14013 A16 1.91274 0.00027 0.00326 0.00420 0.00756 1.92030 A17 1.98083 -0.00045 0.00238 -0.00966 -0.00708 1.97375 A18 1.81377 -0.00036 -0.00446 0.00136 -0.00317 1.81061 A19 1.99326 -0.00017 0.00391 -0.01314 -0.00913 1.98412 A20 1.85253 -0.00044 -0.00149 -0.00889 -0.01036 1.84217 A21 1.89733 0.00115 -0.00526 0.02817 0.02290 1.92023 A22 2.02538 -0.00062 0.00166 -0.00251 -0.00083 2.02455 A23 2.18880 0.00022 -0.00243 0.00630 0.00383 2.19263 A24 2.06862 0.00040 0.00079 -0.00350 -0.00275 2.06587 A25 2.15701 -0.00003 -0.00013 0.00039 0.00026 2.15727 A26 2.15364 -0.00003 0.00010 -0.00065 -0.00054 2.15310 A27 1.97249 0.00006 0.00003 0.00025 0.00028 1.97276 A28 2.15523 -0.00013 0.00010 -0.00077 -0.00067 2.15456 A29 2.15503 0.00017 -0.00019 0.00165 0.00146 2.15648 A30 1.97275 -0.00004 0.00009 -0.00084 -0.00075 1.97200 A31 1.83893 0.00229 -0.00399 0.02195 0.01811 1.85704 A32 1.68247 0.00099 0.00005 0.00639 0.00646 1.68893 A33 1.99987 -0.00253 0.00991 -0.03634 -0.02656 1.97331 A34 2.04260 -0.00088 0.00046 -0.00450 -0.00416 2.03844 D1 0.95591 -0.00071 -0.00313 -0.01860 -0.02173 0.93418 D2 -3.11302 0.00065 0.00122 0.00719 0.00841 -3.10461 D3 -1.09920 -0.00053 0.00136 -0.00982 -0.00846 -1.10766 D4 -2.20482 -0.00068 -0.00669 -0.01490 -0.02158 -2.22640 D5 0.00944 0.00069 -0.00234 0.01089 0.00856 0.01800 D6 2.02326 -0.00049 -0.00220 -0.00613 -0.00831 2.01495 D7 -0.04848 0.00019 -0.00183 0.01114 0.00930 -0.03918 D8 3.12352 0.00012 -0.00286 -0.00014 -0.00306 3.12047 D9 3.11380 0.00016 0.00189 0.00740 0.00934 3.12314 D10 0.00263 0.00009 0.00086 -0.00388 -0.00302 -0.00040 D11 -0.90394 0.00017 0.00337 0.01324 0.01667 -0.88727 D12 2.22700 0.00016 0.00274 0.02055 0.02336 2.25036 D13 -3.12109 -0.00096 -0.00221 -0.00812 -0.01045 -3.13154 D14 0.00985 -0.00097 -0.00284 -0.00081 -0.00376 0.00610 D15 1.11055 0.00078 -0.00078 0.01310 0.01229 1.12284 D16 -2.04169 0.00077 -0.00141 0.02041 0.01899 -2.02271 D17 1.08409 0.00025 0.00305 -0.01763 -0.01464 1.06945 D18 -0.94318 -0.00053 0.00229 -0.01953 -0.01715 -0.96033 D19 -3.08447 -0.00001 0.00412 -0.01879 -0.01479 -3.09925 D20 0.01182 -0.00037 0.00059 -0.00485 -0.00429 0.00753 D21 -3.12343 -0.00020 -0.00196 0.00970 0.00774 -3.11569 D22 -3.11866 -0.00036 0.00124 -0.01247 -0.01127 -3.12993 D23 0.02928 -0.00020 -0.00131 0.00209 0.00075 0.03003 D24 0.01232 0.00015 -0.00013 -0.00064 -0.00075 0.01157 D25 -3.14103 0.00009 -0.00006 -0.00139 -0.00144 3.14072 D26 -3.14143 0.00015 -0.00085 0.00778 0.00692 -3.13451 D27 -0.01159 0.00009 -0.00078 0.00703 0.00623 -0.00536 D28 0.88308 -0.00004 -0.00622 0.00059 -0.00557 0.87750 D29 3.13446 -0.00040 0.00424 -0.02152 -0.01730 3.11716 D30 -1.09081 0.00053 -0.00363 0.00831 0.00466 -1.08615 D31 -2.26468 -0.00020 -0.00374 -0.01353 -0.01723 -2.28191 D32 -0.01330 -0.00056 0.00672 -0.03565 -0.02896 -0.04225 D33 2.04462 0.00037 -0.00115 -0.00582 -0.00699 2.03762 D34 0.01674 -0.00018 0.00109 -0.00893 -0.00785 0.00890 D35 3.13682 -0.00014 0.00101 -0.00651 -0.00550 3.13132 D36 -3.11788 0.00000 -0.00169 0.00707 0.00538 -3.11250 D37 0.00220 0.00005 -0.00177 0.00949 0.00773 0.00993 D38 -0.89396 0.00036 0.00734 -0.00463 0.00270 -0.89126 D39 2.21942 0.00042 0.00825 0.00601 0.01423 2.23365 D40 -3.13850 0.00088 -0.00241 0.01566 0.01330 -3.12521 D41 -0.02512 0.00094 -0.00150 0.02629 0.02483 -0.00029 D42 1.05464 -0.00015 0.00290 -0.00559 -0.00275 1.05190 D43 -2.11516 -0.00009 0.00381 0.00505 0.00879 -2.10637 D44 -0.93951 0.00126 -0.00647 0.01777 0.01128 -0.92823 D45 1.11488 -0.00047 0.00305 -0.01288 -0.00985 1.10503 D46 -2.95634 0.00130 -0.00760 0.01614 0.00844 -2.94790 D47 -0.90195 -0.00043 0.00192 -0.01450 -0.01269 -0.91464 D48 1.17528 0.00111 -0.00847 0.02118 0.01268 1.18796 D49 -3.05352 -0.00062 0.00105 -0.00947 -0.00845 -3.06197 D50 -0.11895 0.00073 -0.00322 0.02308 0.01982 -0.09913 D51 1.80353 0.00313 -0.00485 0.04096 0.03594 1.83947 Item Value Threshold Converged? Maximum Force 0.007939 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.051921 0.001800 NO RMS Displacement 0.013779 0.001200 NO Predicted change in Energy=-5.565787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287082 -1.489652 1.556669 2 6 0 0.631348 -1.342572 0.087129 3 6 0 1.698739 -0.261694 -0.042368 4 6 0 1.330977 0.990707 0.662850 5 6 0 -0.007493 0.885962 1.346360 6 6 0 -0.061345 -0.349916 2.175546 7 1 0 3.060921 -1.391141 -1.230120 8 1 0 0.323758 -2.472706 1.998383 9 1 0 0.880749 -2.293035 -0.420050 10 6 0 2.827528 -0.465866 -0.721666 11 6 0 2.067238 2.104000 0.689025 12 1 0 -0.285704 1.802924 1.897538 13 1 0 -0.356546 -0.260607 3.213161 14 1 0 3.016309 2.202364 0.182105 15 16 0 -1.209568 0.596092 -0.068343 16 8 0 -0.978900 1.664718 -1.029083 17 8 0 -0.573798 -0.896562 -0.568472 18 1 0 3.600741 0.283429 -0.829980 19 1 0 1.768875 3.005104 1.204266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516476 0.000000 3 C 2.461214 1.524595 0.000000 4 C 2.835632 2.503023 1.483607 0.000000 5 C 2.403029 2.638209 2.481311 1.506538 0.000000 6 C 1.342911 2.413851 2.832812 2.454400 1.489243 7 H 3.933202 2.764115 2.131184 3.499891 4.608536 8 H 1.078356 2.241586 3.308143 3.846214 3.437370 9 H 2.214787 1.105808 2.222183 3.486881 3.743688 10 C 3.562697 2.499193 1.333153 2.505624 3.760520 11 C 4.103181 3.781920 2.503445 1.334986 2.494036 12 H 3.359365 3.743356 3.458887 2.190390 1.105449 13 H 2.160735 3.452341 3.850021 3.304180 2.218424 14 H 4.792607 4.273597 2.803205 2.130627 3.497396 15 S 3.038249 2.677978 3.032280 2.672964 1.878934 16 O 4.270700 3.589237 3.443025 2.941507 2.681944 17 O 2.368353 1.442606 2.417491 2.950611 2.676691 18 H 4.451993 3.507458 2.129578 2.807243 4.256624 19 H 4.745812 4.630794 3.497283 2.131357 2.768833 6 7 8 9 10 6 C 0.000000 7 H 4.736165 0.000000 8 H 2.164702 4.368647 0.000000 9 H 3.376444 2.494550 2.488240 0.000000 10 C 4.093027 1.081264 4.206534 2.686907 0.000000 11 C 3.572438 4.109322 5.069554 4.687401 3.028581 12 H 2.182279 5.584281 4.320026 4.848578 4.658310 13 H 1.082480 5.718386 2.613788 4.343027 5.065897 14 H 4.467650 3.861301 5.692537 5.013165 2.823454 15 S 2.692283 4.851381 4.004994 3.583320 4.225249 16 O 3.894908 5.069402 5.289683 4.415091 4.372961 17 O 2.844480 3.727407 3.143021 2.021848 3.431906 18 H 4.779664 1.804356 5.131718 3.768895 1.082143 19 H 3.943254 5.188699 5.720611 5.612260 4.108235 11 12 13 14 15 11 C 0.000000 12 H 2.662234 0.000000 13 H 4.223430 2.448273 0.000000 14 H 1.080453 3.742400 5.160395 0.000000 15 S 3.685763 2.484886 3.497120 4.527788 0.000000 16 O 3.524745 3.010770 4.700089 4.209244 1.455400 17 O 4.190435 3.667619 3.840884 4.801622 1.697749 18 H 2.823736 4.985246 5.683580 2.246817 4.880258 19 H 1.080039 2.479347 4.383827 1.801471 4.036582 16 17 18 19 16 O 0.000000 17 O 2.633710 0.000000 18 H 4.787558 4.345979 0.000000 19 H 3.786127 4.884027 3.860235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.184458 -1.905345 0.863830 2 6 0 0.480448 -1.398109 -0.534312 3 6 0 1.372661 -0.167934 -0.411769 4 6 0 0.833116 0.835826 0.538203 5 6 0 -0.464175 0.389377 1.160599 6 6 0 -0.320495 -0.989036 1.705739 7 1 0 2.869691 -0.801828 -1.789820 8 1 0 0.374030 -2.943394 1.086019 9 1 0 0.860982 -2.170284 -1.228395 10 6 0 2.508759 -0.051863 -1.099595 11 6 0 1.395485 2.014736 0.814065 12 1 0 -0.867527 1.115517 1.890015 13 1 0 -0.609818 -1.168452 2.733292 14 1 0 2.311425 2.359318 0.356139 15 16 0 -1.631080 0.232791 -0.303712 16 8 0 -1.577018 1.504156 -1.010040 17 8 0 -0.787600 -1.006848 -1.100070 18 1 0 3.159875 0.809844 -1.032188 19 1 0 0.974024 2.730243 1.504647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577025 1.1266379 0.9693172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0383829591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.002335 -0.002166 0.009267 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.321748602014E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9991 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 0.000163023 -0.000509438 0.000291119 2 6 -0.000425103 0.000172085 0.004017760 3 6 0.001232787 0.000447575 -0.001628594 4 6 0.000968105 0.000448769 -0.001285215 5 6 -0.001417019 0.002606364 0.000992146 6 6 0.000145290 -0.002256774 0.000561416 7 1 -0.000061873 0.000125377 -0.000021509 8 1 -0.000507425 -0.000165423 0.000831329 9 1 -0.000641510 -0.000511446 -0.001423321 10 6 0.000687363 0.000136839 -0.000391200 11 6 0.000538045 0.000301783 0.000008254 12 1 -0.000063199 0.000176220 -0.000375517 13 1 -0.000348360 -0.000838298 0.000284518 14 1 0.000144534 -0.000011481 0.000040119 15 16 -0.001521081 0.000231129 0.001535716 16 8 0.000304080 -0.000682876 -0.000938471 17 8 0.000735368 0.000355395 -0.002462260 18 1 0.000047829 -0.000051592 0.000035850 19 1 0.000019149 0.000025791 -0.000072142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017760 RMS 0.001007272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003092286 RMS 0.000616670 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.22D-04 DEPred=-5.57D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 3.2357D+00 3.6252D-01 Trust test= 1.12D+00 RLast= 1.21D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01201 0.01531 0.01600 0.01985 0.02279 Eigenvalues --- 0.02356 0.02818 0.02837 0.02838 0.02846 Eigenvalues --- 0.02956 0.03190 0.05375 0.05995 0.06620 Eigenvalues --- 0.07417 0.08254 0.10824 0.11262 0.12269 Eigenvalues --- 0.12964 0.15941 0.15999 0.16000 0.16001 Eigenvalues --- 0.16026 0.16148 0.17197 0.19722 0.21294 Eigenvalues --- 0.24962 0.25339 0.25868 0.31493 0.34394 Eigenvalues --- 0.34785 0.34874 0.35380 0.35712 0.35902 Eigenvalues --- 0.35982 0.35995 0.36016 0.36237 0.42012 Eigenvalues --- 0.49373 0.52042 0.56419 0.57266 0.64746 Eigenvalues --- 1.14051 RFO step: Lambda=-2.11325289D-04 EMin= 1.20122900D-02 Quartic linear search produced a step of 0.16588. Iteration 1 RMS(Cart)= 0.00728259 RMS(Int)= 0.00005088 Iteration 2 RMS(Cart)= 0.00005032 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86572 0.00092 -0.00190 0.00070 -0.00121 2.86452 R2 2.53773 -0.00030 0.00129 -0.00364 -0.00236 2.53537 R3 2.03780 0.00047 0.00039 0.00114 0.00153 2.03933 R4 2.88107 0.00196 -0.00100 0.00278 0.00179 2.88285 R5 2.08967 0.00095 -0.00156 0.00202 0.00046 2.09013 R6 2.72613 0.00061 0.00543 -0.00283 0.00258 2.72871 R7 2.80361 0.00059 -0.00057 0.00186 0.00129 2.80490 R8 2.51929 0.00073 -0.00001 0.00129 0.00128 2.52058 R9 2.84695 0.00259 -0.00017 0.00625 0.00607 2.85302 R10 2.52276 0.00065 -0.00028 0.00071 0.00043 2.52319 R11 2.81426 0.00309 -0.00124 0.00544 0.00419 2.81845 R12 2.08900 -0.00003 0.00072 -0.00037 0.00035 2.08935 R13 3.55067 0.00069 0.00460 -0.00339 0.00123 3.55190 R14 2.04559 0.00030 -0.00002 0.00036 0.00034 2.04593 R15 2.04329 -0.00011 -0.00001 -0.00024 -0.00025 2.04305 R16 2.04495 -0.00001 0.00001 0.00004 0.00005 2.04500 R17 2.04176 0.00011 0.00002 0.00035 0.00037 2.04213 R18 2.04098 -0.00002 -0.00014 -0.00012 -0.00025 2.04072 R19 2.75031 0.00017 0.00044 0.00090 0.00134 2.75165 R20 3.20828 0.00027 -0.00261 0.00255 -0.00005 3.20823 A1 2.00774 -0.00023 0.00077 -0.00166 -0.00091 2.00683 A2 2.06876 0.00094 -0.00166 0.00422 0.00257 2.07132 A3 2.20651 -0.00071 0.00089 -0.00263 -0.00173 2.20478 A4 1.88600 0.00116 0.00150 0.00694 0.00842 1.89442 A5 1.99576 0.00005 0.00127 0.00333 0.00452 2.00029 A6 1.85535 0.00011 -0.00023 0.00457 0.00435 1.85970 A7 1.99600 -0.00039 0.00212 0.00009 0.00206 1.99806 A8 1.90401 -0.00039 -0.00244 -0.00613 -0.00861 1.89540 A9 1.81905 -0.00063 -0.00273 -0.00971 -0.01242 1.80664 A10 1.96552 -0.00043 0.00142 -0.00320 -0.00179 1.96373 A11 2.12644 0.00057 -0.00082 0.00251 0.00169 2.12814 A12 2.19121 -0.00014 -0.00059 0.00070 0.00011 2.19132 A13 1.95757 -0.00004 -0.00048 0.00051 0.00000 1.95757 A14 2.18534 -0.00047 0.00039 -0.00128 -0.00088 2.18446 A15 2.14013 0.00051 0.00006 0.00081 0.00088 2.14101 A16 1.92030 0.00012 0.00125 0.00164 0.00289 1.92320 A17 1.97375 -0.00007 -0.00117 -0.00154 -0.00271 1.97104 A18 1.81061 -0.00013 -0.00053 0.00101 0.00047 1.81108 A19 1.98412 0.00050 -0.00152 0.00193 0.00042 1.98454 A20 1.84217 -0.00052 -0.00172 -0.00417 -0.00589 1.83629 A21 1.92023 0.00000 0.00380 0.00084 0.00466 1.92489 A22 2.02455 0.00010 -0.00014 0.00141 0.00125 2.02580 A23 2.19263 -0.00089 0.00064 -0.00463 -0.00401 2.18862 A24 2.06587 0.00079 -0.00046 0.00334 0.00287 2.06875 A25 2.15727 -0.00003 0.00004 -0.00010 -0.00006 2.15721 A26 2.15310 0.00005 -0.00009 0.00029 0.00020 2.15329 A27 1.97276 -0.00003 0.00005 -0.00018 -0.00014 1.97262 A28 2.15456 -0.00001 -0.00011 -0.00015 -0.00026 2.15431 A29 2.15648 0.00006 0.00024 0.00053 0.00077 2.15725 A30 1.97200 -0.00004 -0.00012 -0.00035 -0.00047 1.97153 A31 1.85704 0.00048 0.00300 0.00337 0.00640 1.86344 A32 1.68893 0.00006 0.00107 0.00039 0.00140 1.69033 A33 1.97331 -0.00099 -0.00441 -0.01759 -0.02198 1.95134 A34 2.03844 0.00012 -0.00069 -0.00034 -0.00116 2.03728 D1 0.93418 -0.00001 -0.00360 -0.00233 -0.00594 0.92824 D2 -3.10461 0.00048 0.00140 0.00620 0.00763 -3.09698 D3 -1.10766 -0.00019 -0.00140 -0.00098 -0.00237 -1.11003 D4 -2.22640 -0.00015 -0.00358 -0.00612 -0.00972 -2.23612 D5 0.01800 0.00034 0.00142 0.00241 0.00385 0.02185 D6 2.01495 -0.00033 -0.00138 -0.00478 -0.00615 2.00879 D7 -0.03918 0.00015 0.00154 0.00335 0.00489 -0.03430 D8 3.12047 -0.00003 -0.00051 -0.00483 -0.00533 3.11514 D9 3.12314 0.00028 0.00155 0.00740 0.00895 3.13209 D10 -0.00040 0.00010 -0.00050 -0.00077 -0.00127 -0.00166 D11 -0.88727 0.00001 0.00276 0.00086 0.00365 -0.88363 D12 2.25036 -0.00002 0.00388 0.00447 0.00838 2.25875 D13 -3.13154 -0.00073 -0.00173 -0.00951 -0.01129 3.14035 D14 0.00610 -0.00077 -0.00062 -0.00590 -0.00656 -0.00046 D15 1.12284 0.00056 0.00204 0.00676 0.00875 1.13158 D16 -2.02271 0.00053 0.00315 0.01038 0.01348 -2.00923 D17 1.06945 0.00012 -0.00243 -0.01221 -0.01465 1.05480 D18 -0.96033 -0.00111 -0.00284 -0.01970 -0.02249 -0.98281 D19 -3.09925 -0.00008 -0.00245 -0.01105 -0.01358 -3.11284 D20 0.00753 -0.00027 -0.00071 0.00009 -0.00063 0.00690 D21 -3.11569 -0.00029 0.00128 -0.00188 -0.00059 -3.11628 D22 -3.12993 -0.00023 -0.00187 -0.00369 -0.00557 -3.13551 D23 0.03003 -0.00026 0.00012 -0.00565 -0.00554 0.02449 D24 0.01157 0.00010 -0.00012 -0.00034 -0.00047 0.01109 D25 3.14072 0.00008 -0.00024 0.00004 -0.00021 3.14052 D26 -3.13451 0.00005 0.00115 0.00375 0.00490 -3.12961 D27 -0.00536 0.00004 0.00103 0.00413 0.00517 -0.00019 D28 0.87750 -0.00050 -0.00092 -0.00363 -0.00454 0.87296 D29 3.11716 0.00023 -0.00287 -0.00089 -0.00375 3.11341 D30 -1.08615 0.00012 0.00077 -0.00004 0.00075 -1.08540 D31 -2.28191 -0.00049 -0.00286 -0.00175 -0.00460 -2.28651 D32 -0.04225 0.00024 -0.00480 0.00099 -0.00381 -0.04606 D33 2.03762 0.00013 -0.00116 0.00184 0.00069 2.03831 D34 0.00890 -0.00008 -0.00130 -0.00215 -0.00346 0.00544 D35 3.13132 -0.00004 -0.00091 0.00003 -0.00089 3.13043 D36 -3.11250 -0.00010 0.00089 -0.00430 -0.00340 -3.11590 D37 0.00993 -0.00006 0.00128 -0.00213 -0.00084 0.00909 D38 -0.89126 0.00036 0.00045 0.00121 0.00166 -0.88960 D39 2.23365 0.00051 0.00236 0.00868 0.01106 2.24471 D40 -3.12521 -0.00006 0.00221 0.00036 0.00256 -3.12265 D41 -0.00029 0.00009 0.00412 0.00783 0.01196 0.01167 D42 1.05190 0.00000 -0.00046 0.00101 0.00052 1.05242 D43 -2.10637 0.00015 0.00146 0.00848 0.00992 -2.09645 D44 -0.92823 0.00068 0.00187 0.00837 0.01024 -0.91799 D45 1.10503 -0.00023 -0.00163 -0.00952 -0.01117 1.09385 D46 -2.94790 0.00081 0.00140 0.00780 0.00920 -2.93870 D47 -0.91464 -0.00010 -0.00210 -0.01009 -0.01221 -0.92686 D48 1.18796 0.00053 0.00210 0.00756 0.00968 1.19764 D49 -3.06197 -0.00039 -0.00140 -0.01033 -0.01173 -3.07370 D50 -0.09913 0.00057 0.00329 0.01714 0.02042 -0.07871 D51 1.83947 0.00085 0.00596 0.01600 0.02194 1.86141 Item Value Threshold Converged? Maximum Force 0.003092 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.030889 0.001800 NO RMS Displacement 0.007293 0.001200 NO Predicted change in Energy=-1.172290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282443 -1.491204 1.560739 2 6 0 0.635224 -1.341913 0.094103 3 6 0 1.702912 -0.260608 -0.040411 4 6 0 1.334329 0.992795 0.664041 5 6 0 -0.005996 0.887035 1.350838 6 6 0 -0.063675 -0.351959 2.179104 7 1 0 3.060760 -1.386572 -1.237244 8 1 0 0.308055 -2.475727 2.001935 9 1 0 0.876495 -2.290780 -0.420468 10 6 0 2.828943 -0.462433 -0.726287 11 6 0 2.070172 2.106707 0.687200 12 1 0 -0.280402 1.804416 1.903596 13 1 0 -0.368256 -0.268001 3.214639 14 1 0 3.020004 2.203457 0.180979 15 16 0 -1.210415 0.592444 -0.061761 16 8 0 -0.979816 1.648372 -1.037512 17 8 0 -0.563247 -0.891319 -0.573500 18 1 0 3.600856 0.287814 -0.837481 19 1 0 1.772520 3.009025 1.200443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515837 0.000000 3 C 2.468963 1.525540 0.000000 4 C 2.842671 2.502885 1.484292 0.000000 5 C 2.404844 2.637945 2.484557 1.509751 0.000000 6 C 1.341660 2.411576 2.838208 2.461341 1.491462 7 H 3.944452 2.767256 2.131656 3.500976 4.612207 8 H 1.079165 2.243300 3.320174 3.856662 3.439582 9 H 2.217521 1.106049 2.224636 3.488213 3.743637 10 C 3.574005 2.501785 1.333831 2.506904 3.764624 11 C 4.111448 3.782039 2.503692 1.335216 2.497697 12 H 3.360871 3.743263 3.460783 2.191479 1.105635 13 H 2.157550 3.449348 3.858127 3.315713 2.222408 14 H 4.800884 4.273683 2.802741 2.130857 3.501173 15 S 3.033598 2.678135 3.035725 2.676339 1.879586 16 O 4.266279 3.581997 3.440267 2.946240 2.689270 17 O 2.372768 1.443974 2.411940 2.946555 2.678833 18 H 4.464105 3.509820 2.130324 2.808685 4.261126 19 H 4.754177 4.631208 3.497865 2.131883 2.772829 6 7 8 9 10 6 C 0.000000 7 H 4.743833 0.000000 8 H 2.163322 4.388158 0.000000 9 H 3.376495 2.501146 2.495068 0.000000 10 C 4.101310 1.081133 4.225095 2.692291 0.000000 11 C 3.581078 4.109470 5.082547 4.689316 3.028887 12 H 2.184681 5.586648 4.321525 4.848743 4.660785 13 H 1.082659 5.729626 2.608085 4.342240 5.078463 14 H 4.475683 3.860223 5.706603 5.015429 2.822517 15 S 2.688566 4.851927 3.997282 3.577267 4.227384 16 O 3.897083 5.057374 5.282522 4.398130 4.365662 17 O 2.849090 3.717427 3.146805 2.013645 3.422608 18 H 4.789352 1.804185 5.151892 3.774280 1.082167 19 H 3.952924 5.188752 5.733198 5.614102 4.108447 11 12 13 14 15 11 C 0.000000 12 H 2.663868 0.000000 13 H 4.239471 2.453867 0.000000 14 H 1.080649 3.744238 5.176051 0.000000 15 S 3.690011 2.489263 3.490615 4.533291 0.000000 16 O 3.533713 3.027152 4.703964 4.217985 1.456108 17 O 4.184784 3.671920 3.844028 4.794431 1.697721 18 H 2.824184 4.987760 5.699339 2.245960 4.882916 19 H 1.079904 2.481934 4.402137 1.801239 4.041154 16 17 18 19 16 O 0.000000 17 O 2.615123 0.000000 18 H 4.782644 4.335873 0.000000 19 H 3.799365 4.880099 3.860173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.148359 -1.914737 0.856037 2 6 0 0.463847 -1.401182 -0.534822 3 6 0 1.373856 -0.183421 -0.407481 4 6 0 0.845474 0.823670 0.546302 5 6 0 -0.461640 0.390779 1.165500 6 6 0 -0.343108 -0.996049 1.701332 7 1 0 2.860436 -0.826478 -1.793307 8 1 0 0.311287 -2.959519 1.071636 9 1 0 0.826618 -2.172762 -1.239384 10 6 0 2.510349 -0.076731 -1.097485 11 6 0 1.423776 1.993780 0.827742 12 1 0 -0.852612 1.119103 1.899745 13 1 0 -0.646505 -1.183110 2.723639 14 1 0 2.346936 2.325904 0.374672 15 16 0 -1.628263 0.254484 -0.301898 16 8 0 -1.552058 1.519998 -1.018081 17 8 0 -0.790851 -0.980113 -1.112310 18 1 0 3.172402 0.776292 -1.025916 19 1 0 1.011443 2.713101 1.519661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3560686 1.1249194 0.9700312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9568354492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002447 0.001579 0.006771 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323211232137E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9991 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 0.000729276 -0.001358010 -0.000939341 2 6 -0.000680966 0.000539897 0.001863501 3 6 0.001374524 0.000175583 -0.000945650 4 6 -0.000283403 -0.000212661 -0.000433001 5 6 0.000192632 0.001690431 0.000587861 6 6 -0.000460430 0.000075850 0.000480815 7 1 -0.000068368 0.000053657 0.000052861 8 1 -0.000219808 0.000074849 0.000489905 9 1 0.000167718 -0.000747684 -0.000729915 10 6 -0.000219487 0.000205450 0.000259437 11 6 0.000212515 -0.000177216 0.000220688 12 1 -0.000155657 -0.000191484 -0.000602710 13 1 -0.000127657 -0.000300132 0.000256399 14 1 -0.000002621 -0.000016157 -0.000027485 15 16 -0.000604872 0.001060715 0.000815089 16 8 -0.000078023 -0.000271525 -0.000153267 17 8 0.000352943 -0.000602049 -0.001121150 18 1 -0.000080920 -0.000021737 -0.000015809 19 1 -0.000047393 0.000022223 -0.000058228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863501 RMS 0.000601509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079980 RMS 0.000287321 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.46D-04 DEPred=-1.17D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 3.2357D+00 2.1303D-01 Trust test= 1.25D+00 RLast= 7.10D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01421 0.01609 0.01974 0.02267 Eigenvalues --- 0.02351 0.02820 0.02837 0.02840 0.02859 Eigenvalues --- 0.02973 0.03201 0.05106 0.05974 0.06494 Eigenvalues --- 0.07415 0.08158 0.10845 0.11309 0.12190 Eigenvalues --- 0.13002 0.15821 0.15998 0.16000 0.16002 Eigenvalues --- 0.16021 0.16042 0.17350 0.19841 0.21274 Eigenvalues --- 0.24952 0.25263 0.25818 0.31523 0.34348 Eigenvalues --- 0.34821 0.34878 0.35334 0.35800 0.35964 Eigenvalues --- 0.35985 0.36013 0.36137 0.37067 0.42291 Eigenvalues --- 0.49283 0.49828 0.56370 0.57634 0.64416 Eigenvalues --- 1.14097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.80326490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31874 -0.31874 Iteration 1 RMS(Cart)= 0.00362265 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86452 -0.00003 -0.00038 -0.00037 -0.00076 2.86376 R2 2.53537 0.00100 -0.00075 0.00385 0.00309 2.53846 R3 2.03933 0.00013 0.00049 0.00013 0.00062 2.03995 R4 2.88285 0.00083 0.00057 0.00075 0.00132 2.88417 R5 2.09013 0.00102 0.00015 0.00267 0.00282 2.09295 R6 2.72871 0.00044 0.00082 0.00002 0.00084 2.72955 R7 2.80490 0.00019 0.00041 -0.00038 0.00003 2.80493 R8 2.52058 -0.00050 0.00041 -0.00151 -0.00111 2.51947 R9 2.85302 0.00037 0.00194 -0.00031 0.00163 2.85464 R10 2.52319 -0.00005 0.00014 -0.00055 -0.00041 2.52278 R11 2.81845 0.00108 0.00134 0.00136 0.00269 2.82115 R12 2.08935 -0.00042 0.00011 -0.00137 -0.00126 2.08809 R13 3.55190 0.00006 0.00039 -0.00116 -0.00076 3.55114 R14 2.04593 0.00026 0.00011 0.00068 0.00079 2.04672 R15 2.04305 -0.00009 -0.00008 -0.00023 -0.00031 2.04274 R16 2.04500 -0.00007 0.00001 -0.00025 -0.00024 2.04476 R17 2.04213 0.00001 0.00012 -0.00005 0.00007 2.04220 R18 2.04072 0.00000 -0.00008 0.00000 -0.00009 2.04064 R19 2.75165 -0.00011 0.00043 -0.00006 0.00037 2.75202 R20 3.20823 0.00107 -0.00002 0.00252 0.00251 3.21074 A1 2.00683 -0.00016 -0.00029 -0.00069 -0.00098 2.00585 A2 2.07132 0.00061 0.00082 0.00304 0.00386 2.07518 A3 2.20478 -0.00045 -0.00055 -0.00239 -0.00294 2.20183 A4 1.89442 0.00031 0.00268 0.00054 0.00323 1.89765 A5 2.00029 -0.00002 0.00144 0.00094 0.00236 2.00265 A6 1.85970 0.00008 0.00139 0.00096 0.00236 1.86206 A7 1.99806 -0.00016 0.00066 -0.00140 -0.00079 1.99727 A8 1.89540 -0.00015 -0.00274 -0.00069 -0.00346 1.89194 A9 1.80664 -0.00008 -0.00396 -0.00033 -0.00428 1.80235 A10 1.96373 -0.00022 -0.00057 -0.00111 -0.00168 1.96205 A11 2.12814 0.00030 0.00054 0.00113 0.00167 2.12981 A12 2.19132 -0.00008 0.00003 -0.00002 0.00001 2.19133 A13 1.95757 0.00040 0.00000 0.00240 0.00240 1.95997 A14 2.18446 -0.00035 -0.00028 -0.00143 -0.00171 2.18275 A15 2.14101 -0.00004 0.00028 -0.00092 -0.00064 2.14037 A16 1.92320 -0.00015 0.00092 -0.00081 0.00011 1.92331 A17 1.97104 0.00016 -0.00086 0.00109 0.00023 1.97127 A18 1.81108 0.00002 0.00015 0.00112 0.00126 1.81233 A19 1.98454 0.00029 0.00013 0.00282 0.00295 1.98749 A20 1.83629 -0.00016 -0.00188 -0.00229 -0.00417 1.83212 A21 1.92489 -0.00022 0.00149 -0.00240 -0.00090 1.92400 A22 2.02580 0.00002 0.00040 0.00024 0.00062 2.02642 A23 2.18862 -0.00033 -0.00128 -0.00123 -0.00251 2.18610 A24 2.06875 0.00031 0.00092 0.00099 0.00190 2.07065 A25 2.15721 -0.00006 -0.00002 -0.00044 -0.00046 2.15676 A26 2.15329 0.00001 0.00006 -0.00004 0.00002 2.15332 A27 1.97262 0.00005 -0.00004 0.00046 0.00042 1.97304 A28 2.15431 -0.00002 -0.00008 -0.00022 -0.00030 2.15401 A29 2.15725 0.00000 0.00024 -0.00010 0.00014 2.15739 A30 1.97153 0.00003 -0.00015 0.00027 0.00011 1.97164 A31 1.86344 0.00021 0.00204 0.00143 0.00347 1.86691 A32 1.69033 0.00003 0.00045 0.00069 0.00110 1.69143 A33 1.95134 -0.00031 -0.00700 -0.00079 -0.00778 1.94356 A34 2.03728 -0.00006 -0.00037 -0.00025 -0.00067 2.03661 D1 0.92824 0.00000 -0.00189 0.00152 -0.00037 0.92787 D2 -3.09698 0.00004 0.00243 0.00085 0.00329 -3.09369 D3 -1.11003 -0.00002 -0.00076 0.00155 0.00080 -1.10923 D4 -2.23612 -0.00003 -0.00310 -0.00012 -0.00323 -2.23935 D5 0.02185 0.00000 0.00123 -0.00080 0.00043 0.02228 D6 2.00879 -0.00006 -0.00196 -0.00010 -0.00206 2.00673 D7 -0.03430 -0.00002 0.00156 -0.00212 -0.00057 -0.03486 D8 3.11514 0.00002 -0.00170 -0.00130 -0.00299 3.11214 D9 3.13209 0.00000 0.00285 -0.00041 0.00243 3.13452 D10 -0.00166 0.00004 -0.00040 0.00041 0.00000 -0.00166 D11 -0.88363 -0.00010 0.00116 -0.00006 0.00111 -0.88252 D12 2.25875 -0.00010 0.00267 -0.00025 0.00243 2.26117 D13 3.14035 -0.00021 -0.00360 -0.00068 -0.00429 3.13607 D14 -0.00046 -0.00021 -0.00209 -0.00087 -0.00297 -0.00342 D15 1.13158 0.00008 0.00279 0.00101 0.00376 1.13535 D16 -2.00923 0.00008 0.00430 0.00081 0.00508 -2.00414 D17 1.05480 0.00013 -0.00467 -0.00259 -0.00726 1.04755 D18 -0.98281 -0.00020 -0.00717 -0.00339 -0.01053 -0.99335 D19 -3.11284 0.00010 -0.00433 -0.00124 -0.00560 -3.11843 D20 0.00690 -0.00013 -0.00020 -0.00107 -0.00128 0.00562 D21 -3.11628 -0.00015 -0.00019 -0.00417 -0.00435 -3.12063 D22 -3.13551 -0.00012 -0.00178 -0.00087 -0.00265 -3.13816 D23 0.02449 -0.00014 -0.00176 -0.00396 -0.00573 0.01877 D24 0.01109 0.00001 -0.00015 -0.00029 -0.00045 0.01064 D25 3.14052 -0.00004 -0.00007 -0.00184 -0.00191 3.13861 D26 -3.12961 0.00000 0.00156 -0.00052 0.00105 -3.12856 D27 -0.00019 -0.00004 0.00165 -0.00206 -0.00041 -0.00060 D28 0.87296 -0.00019 -0.00145 -0.00037 -0.00181 0.87115 D29 3.11341 0.00020 -0.00119 0.00365 0.00246 3.11587 D30 -1.08540 0.00004 0.00024 0.00203 0.00228 -1.08312 D31 -2.28651 -0.00018 -0.00147 0.00263 0.00116 -2.28535 D32 -0.04606 0.00022 -0.00121 0.00664 0.00543 -0.04063 D33 2.03831 0.00006 0.00022 0.00502 0.00526 2.04357 D34 0.00544 0.00003 -0.00110 0.00324 0.00213 0.00757 D35 3.13043 -0.00005 -0.00028 -0.00080 -0.00109 3.12934 D36 -3.11590 0.00000 -0.00108 -0.00019 -0.00127 -3.11717 D37 0.00909 -0.00008 -0.00027 -0.00423 -0.00449 0.00460 D38 -0.88960 0.00028 0.00053 0.00279 0.00332 -0.88628 D39 2.24471 0.00023 0.00353 0.00202 0.00556 2.25027 D40 -3.12265 -0.00005 0.00082 -0.00029 0.00052 -3.12212 D41 0.01167 -0.00009 0.00381 -0.00106 0.00276 0.01443 D42 1.05242 0.00016 0.00017 0.00258 0.00273 1.05515 D43 -2.09645 0.00011 0.00316 0.00181 0.00497 -2.09148 D44 -0.91799 -0.00002 0.00326 -0.00418 -0.00092 -0.91891 D45 1.09385 -0.00028 -0.00356 -0.00437 -0.00794 1.08591 D46 -2.93870 0.00021 0.00293 -0.00283 0.00011 -2.93859 D47 -0.92686 -0.00005 -0.00389 -0.00302 -0.00691 -0.93377 D48 1.19764 0.00008 0.00308 -0.00347 -0.00038 1.19726 D49 -3.07370 -0.00019 -0.00374 -0.00366 -0.00740 -3.08110 D50 -0.07871 0.00021 0.00651 0.00394 0.01045 -0.06826 D51 1.86141 0.00038 0.00699 0.00563 0.01263 1.87404 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.013758 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-2.555172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282001 -1.492133 1.561996 2 6 0 0.637100 -1.341935 0.096427 3 6 0 1.705117 -0.260291 -0.040646 4 6 0 1.335348 0.992783 0.663798 5 6 0 -0.005532 0.889277 1.351750 6 6 0 -0.065437 -0.351243 2.180141 7 1 0 3.061541 -1.383849 -1.239704 8 1 0 0.303179 -2.475979 2.005736 9 1 0 0.876814 -2.290798 -0.422072 10 6 0 2.829731 -0.460156 -0.728282 11 6 0 2.073344 2.104970 0.688736 12 1 0 -0.279725 1.807780 1.901412 13 1 0 -0.374192 -0.269940 3.215088 14 1 0 3.023666 2.200088 0.183049 15 16 0 -1.212003 0.590609 -0.057703 16 8 0 -0.987096 1.642281 -1.039652 17 8 0 -0.558688 -0.889750 -0.575855 18 1 0 3.599667 0.291604 -0.841716 19 1 0 1.776073 3.008230 1.200446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515436 0.000000 3 C 2.472075 1.526238 0.000000 4 C 2.844487 2.502073 1.484307 0.000000 5 C 2.407902 2.639529 2.487286 1.510613 0.000000 6 C 1.343297 2.411823 2.841660 2.463311 1.492887 7 H 3.948050 2.768559 2.130730 3.500206 4.614073 8 H 1.079493 2.245667 3.326016 3.859855 3.442085 9 H 2.219954 1.107541 2.225877 3.488735 3.746713 10 C 3.577887 2.503060 1.333246 2.506412 3.766460 11 C 4.112255 3.780844 2.502409 1.334998 2.497843 12 H 3.364545 3.744228 3.462385 2.191887 1.104970 13 H 2.158022 3.449338 3.863085 3.320554 2.225247 14 H 4.801116 4.271900 2.800371 2.130522 3.501446 15 S 3.032043 2.679116 3.038735 2.677930 1.879184 16 O 4.266583 3.582490 3.444678 2.952514 2.692450 17 O 2.374875 1.444418 2.409872 2.944155 2.680780 18 H 4.468385 3.510751 2.129700 2.808089 4.262155 19 H 4.755653 4.630340 3.496938 2.131726 2.772539 6 7 8 9 10 6 C 0.000000 7 H 4.747590 0.000000 8 H 2.163515 4.397067 0.000000 9 H 3.379530 2.502821 2.501520 0.000000 10 C 4.105214 1.080970 4.233422 2.694234 0.000000 11 C 3.582130 4.106979 5.084591 4.689175 3.026539 12 H 2.187462 5.587233 4.324494 4.851237 4.661281 13 H 1.083077 5.735001 2.605373 4.344861 5.084435 14 H 4.476631 3.856198 5.708663 5.014300 2.818694 15 S 2.685078 4.853740 3.994686 3.577489 4.229586 16 O 3.897520 5.058552 5.281975 4.395984 4.368680 17 O 2.851105 3.713609 3.150166 2.011778 3.418943 18 H 4.793523 1.804195 5.160847 3.776087 1.082042 19 H 3.954367 5.186243 5.735369 5.614351 4.106080 11 12 13 14 15 11 C 0.000000 12 H 2.663801 0.000000 13 H 4.244182 2.459998 0.000000 14 H 1.080685 3.744205 5.180708 0.000000 15 S 3.693774 2.487726 3.486206 4.537541 0.000000 16 O 3.545095 3.029459 4.704791 4.229937 1.456304 17 O 4.182719 3.673056 3.845706 4.791273 1.699048 18 H 2.821391 4.987306 5.706536 2.241479 4.884286 19 H 1.079859 2.481681 4.407814 1.801299 4.044309 16 17 18 19 16 O 0.000000 17 O 2.609564 0.000000 18 H 4.785594 4.331074 0.000000 19 H 3.810376 4.878587 3.856939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.139962 -1.916530 0.855275 2 6 0 0.460785 -1.402212 -0.533644 3 6 0 1.375625 -0.187123 -0.407041 4 6 0 0.849183 0.820812 0.546946 5 6 0 -0.460948 0.394345 1.166328 6 6 0 -0.350208 -0.995121 1.700960 7 1 0 2.859144 -0.832231 -1.793769 8 1 0 0.294224 -2.962574 1.072764 9 1 0 0.819606 -2.173991 -1.242341 10 6 0 2.511425 -0.082194 -1.097326 11 6 0 1.434120 1.986701 0.831151 12 1 0 -0.849697 1.125415 1.898018 13 1 0 -0.658977 -1.184756 2.721625 14 1 0 2.359637 2.313976 0.379280 15 16 0 -1.628318 0.258730 -0.300024 16 8 0 -1.551770 1.520983 -1.022297 17 8 0 -0.789384 -0.972970 -1.116030 18 1 0 3.174518 0.769921 -1.026456 19 1 0 1.024214 2.708385 1.521980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564501 1.1227588 0.9696633 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8848382767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000247 0.000312 0.001552 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323497034838E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9991 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 0.000058349 0.000689793 -0.000266667 2 6 -0.000503868 0.000254561 0.000814228 3 6 0.000179226 -0.000001942 0.000000047 4 6 -0.000643822 -0.000415899 0.000097794 5 6 0.000589395 0.000244967 0.000301931 6 6 0.000094580 -0.000761583 -0.000578156 7 1 0.000025576 -0.000046674 0.000014744 8 1 -0.000052697 0.000225010 0.000169661 9 1 0.000209107 -0.000305332 -0.000111270 10 6 0.000140613 0.000021145 -0.000107594 11 6 0.000170939 0.000225063 0.000042681 12 1 -0.000102201 -0.000165944 -0.000283245 13 1 0.000036591 -0.000089362 -0.000046880 14 1 0.000029731 0.000006941 0.000017718 15 16 -0.000357158 0.000929277 0.000206262 16 8 -0.000119453 -0.000145274 0.000142590 17 8 0.000222498 -0.000696160 -0.000420547 18 1 0.000012367 0.000006677 -0.000028581 19 1 0.000010229 0.000024734 0.000035283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929277 RMS 0.000320781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859699 RMS 0.000167679 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.86D-05 DEPred=-2.56D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 3.2357D+00 1.0569D-01 Trust test= 1.12D+00 RLast= 3.52D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01180 0.01259 0.01602 0.01966 0.02237 Eigenvalues --- 0.02361 0.02823 0.02838 0.02855 0.02859 Eigenvalues --- 0.02953 0.03165 0.05171 0.05896 0.06606 Eigenvalues --- 0.07363 0.08008 0.10864 0.11484 0.11977 Eigenvalues --- 0.12958 0.14908 0.15984 0.16000 0.16002 Eigenvalues --- 0.16012 0.16039 0.16777 0.19782 0.21225 Eigenvalues --- 0.24971 0.25307 0.26202 0.31589 0.34217 Eigenvalues --- 0.34702 0.34913 0.35345 0.35627 0.35968 Eigenvalues --- 0.35985 0.36013 0.36083 0.38338 0.42275 Eigenvalues --- 0.49201 0.50797 0.56864 0.61322 0.66044 Eigenvalues --- 1.14164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.12064190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06181 -0.00350 -0.05832 Iteration 1 RMS(Cart)= 0.00215153 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 -0.00048 -0.00012 -0.00072 -0.00084 2.86292 R2 2.53846 -0.00086 0.00005 -0.00197 -0.00192 2.53654 R3 2.03995 -0.00014 0.00013 -0.00035 -0.00022 2.03972 R4 2.88417 0.00013 0.00019 0.00037 0.00055 2.88473 R5 2.09295 0.00036 0.00020 0.00120 0.00140 2.09435 R6 2.72955 0.00013 0.00020 0.00045 0.00065 2.73021 R7 2.80493 0.00005 0.00008 0.00009 0.00017 2.80510 R8 2.51947 0.00022 0.00001 0.00019 0.00020 2.51967 R9 2.85464 -0.00033 0.00045 -0.00072 -0.00026 2.85438 R10 2.52278 0.00033 0.00000 0.00056 0.00056 2.52334 R11 2.82115 -0.00009 0.00041 0.00002 0.00042 2.82157 R12 2.08809 -0.00025 -0.00006 -0.00078 -0.00084 2.08725 R13 3.55114 0.00001 0.00002 -0.00008 -0.00005 3.55109 R14 2.04672 -0.00006 0.00007 -0.00008 -0.00001 2.04671 R15 2.04274 0.00004 -0.00003 0.00008 0.00005 2.04279 R16 2.04476 0.00002 -0.00001 0.00002 0.00000 2.04477 R17 2.04220 0.00002 0.00003 0.00005 0.00008 2.04228 R18 2.04064 0.00003 -0.00002 0.00010 0.00008 2.04072 R19 2.75202 -0.00022 0.00010 -0.00014 -0.00004 2.75197 R20 3.21074 0.00075 0.00015 0.00194 0.00209 3.21283 A1 2.00585 0.00018 -0.00011 0.00038 0.00027 2.00611 A2 2.07518 0.00016 0.00039 0.00159 0.00198 2.07716 A3 2.20183 -0.00035 -0.00028 -0.00198 -0.00226 2.19957 A4 1.89765 -0.00010 0.00069 -0.00028 0.00041 1.89806 A5 2.00265 0.00007 0.00041 -0.00003 0.00037 2.00302 A6 1.86206 -0.00001 0.00040 0.00063 0.00103 1.86309 A7 1.99727 -0.00008 0.00007 -0.00089 -0.00083 1.99644 A8 1.89194 0.00016 -0.00072 0.00030 -0.00042 1.89152 A9 1.80235 -0.00001 -0.00099 0.00047 -0.00052 1.80183 A10 1.96205 -0.00018 -0.00021 -0.00090 -0.00111 1.96094 A11 2.12981 0.00008 0.00020 0.00050 0.00070 2.13051 A12 2.19133 0.00010 0.00001 0.00040 0.00041 2.19174 A13 1.95997 0.00011 0.00015 0.00082 0.00097 1.96093 A14 2.18275 -0.00002 -0.00016 -0.00031 -0.00047 2.18228 A15 2.14037 -0.00009 0.00001 -0.00047 -0.00046 2.13990 A16 1.92331 -0.00017 0.00018 -0.00048 -0.00031 1.92301 A17 1.97127 0.00004 -0.00014 0.00074 0.00060 1.97187 A18 1.81233 0.00024 0.00011 0.00135 0.00145 1.81378 A19 1.98749 0.00018 0.00021 0.00114 0.00134 1.98884 A20 1.83212 -0.00007 -0.00060 -0.00129 -0.00189 1.83023 A21 1.92400 -0.00022 0.00022 -0.00163 -0.00141 1.92259 A22 2.02642 0.00017 0.00011 0.00038 0.00049 2.02691 A23 2.18610 -0.00017 -0.00039 -0.00078 -0.00117 2.18493 A24 2.07065 0.00000 0.00029 0.00040 0.00068 2.07133 A25 2.15676 -0.00001 -0.00003 -0.00012 -0.00016 2.15660 A26 2.15332 0.00002 0.00001 0.00015 0.00016 2.15348 A27 1.97304 -0.00001 0.00002 -0.00002 0.00000 1.97304 A28 2.15401 0.00001 -0.00003 0.00006 0.00003 2.15404 A29 2.15739 0.00000 0.00005 0.00003 0.00008 2.15748 A30 1.97164 -0.00002 -0.00002 -0.00008 -0.00010 1.97154 A31 1.86691 0.00008 0.00059 0.00074 0.00133 1.86824 A32 1.69143 -0.00017 0.00015 -0.00002 0.00012 1.69156 A33 1.94356 0.00010 -0.00176 0.00020 -0.00156 1.94199 A34 2.03661 -0.00015 -0.00011 -0.00071 -0.00084 2.03577 D1 0.92787 0.00007 -0.00037 0.00124 0.00087 0.92874 D2 -3.09369 -0.00007 0.00065 -0.00026 0.00040 -3.09329 D3 -1.10923 -0.00006 -0.00009 0.00070 0.00061 -1.10862 D4 -2.23935 0.00008 -0.00077 0.00094 0.00017 -2.23918 D5 0.02228 -0.00006 0.00025 -0.00055 -0.00030 0.02198 D6 2.00673 -0.00005 -0.00049 0.00040 -0.00009 2.00665 D7 -0.03486 -0.00005 0.00025 -0.00137 -0.00112 -0.03599 D8 3.11214 0.00002 -0.00050 -0.00028 -0.00078 3.11137 D9 3.13452 -0.00007 0.00067 -0.00111 -0.00044 3.13408 D10 -0.00166 0.00000 -0.00007 -0.00003 -0.00010 -0.00176 D11 -0.88252 0.00006 0.00028 0.00012 0.00040 -0.88212 D12 2.26117 0.00000 0.00064 -0.00039 0.00025 2.26143 D13 3.13607 0.00011 -0.00092 0.00114 0.00021 3.13628 D14 -0.00342 0.00006 -0.00057 0.00063 0.00006 -0.00336 D15 1.13535 0.00007 0.00074 0.00087 0.00161 1.13696 D16 -2.00414 0.00001 0.00110 0.00036 0.00146 -2.00268 D17 1.04755 -0.00011 -0.00130 -0.00209 -0.00339 1.04416 D18 -0.99335 -0.00006 -0.00196 -0.00224 -0.00420 -0.99754 D19 -3.11843 -0.00004 -0.00114 -0.00160 -0.00275 -3.12118 D20 0.00562 -0.00003 -0.00012 -0.00041 -0.00053 0.00510 D21 -3.12063 -0.00011 -0.00030 -0.00329 -0.00359 -3.12423 D22 -3.13816 0.00003 -0.00049 0.00012 -0.00037 -3.13853 D23 0.01877 -0.00005 -0.00068 -0.00276 -0.00344 0.01533 D24 0.01064 0.00000 -0.00006 -0.00083 -0.00089 0.00975 D25 3.13861 0.00001 -0.00013 -0.00049 -0.00063 3.13798 D26 -3.12856 -0.00007 0.00035 -0.00141 -0.00106 -3.12962 D27 -0.00060 -0.00005 0.00028 -0.00107 -0.00079 -0.00139 D28 0.87115 -0.00014 -0.00038 -0.00028 -0.00066 0.87050 D29 3.11587 -0.00001 -0.00007 0.00146 0.00139 3.11727 D30 -1.08312 -0.00011 0.00018 0.00072 0.00091 -1.08220 D31 -2.28535 -0.00006 -0.00020 0.00252 0.00232 -2.28302 D32 -0.04063 0.00007 0.00011 0.00426 0.00437 -0.03625 D33 2.04357 -0.00003 0.00037 0.00353 0.00389 2.04747 D34 0.00757 0.00002 -0.00007 0.00096 0.00089 0.00846 D35 3.12934 0.00007 -0.00012 0.00207 0.00195 3.13128 D36 -3.11717 -0.00007 -0.00028 -0.00221 -0.00249 -3.11966 D37 0.00460 -0.00002 -0.00033 -0.00111 -0.00143 0.00316 D38 -0.88628 0.00002 0.00030 0.00114 0.00144 -0.88484 D39 2.25027 -0.00004 0.00099 0.00013 0.00112 2.25139 D40 -3.12212 -0.00002 0.00018 -0.00039 -0.00021 -3.12233 D41 0.01443 -0.00009 0.00087 -0.00140 -0.00054 0.01389 D42 1.05515 0.00019 0.00020 0.00184 0.00203 1.05719 D43 -2.09148 0.00013 0.00089 0.00082 0.00171 -2.08977 D44 -0.91891 -0.00008 0.00054 -0.00248 -0.00194 -0.92085 D45 1.08591 -0.00002 -0.00114 -0.00207 -0.00321 1.08270 D46 -2.93859 0.00004 0.00054 -0.00198 -0.00143 -2.94003 D47 -0.93377 0.00010 -0.00114 -0.00157 -0.00271 -0.93648 D48 1.19726 -0.00001 0.00054 -0.00165 -0.00111 1.19615 D49 -3.08110 0.00005 -0.00114 -0.00124 -0.00238 -3.08348 D50 -0.06826 0.00006 0.00184 0.00238 0.00421 -0.06405 D51 1.87404 0.00010 0.00206 0.00324 0.00530 1.87934 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.012584 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-5.956150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282382 -1.490887 1.562060 2 6 0 0.637320 -1.341654 0.096813 3 6 0 1.705703 -0.260129 -0.041606 4 6 0 1.335221 0.992843 0.662831 5 6 0 -0.005485 0.890118 1.350931 6 6 0 -0.065653 -0.350792 2.179123 7 1 0 3.062508 -1.384047 -1.239949 8 1 0 0.302997 -2.473510 2.008244 9 1 0 0.877551 -2.291235 -0.421719 10 6 0 2.830287 -0.459872 -0.729533 11 6 0 2.074869 2.104227 0.690349 12 1 0 -0.280371 1.808803 1.899052 13 1 0 -0.374965 -0.270518 3.213977 14 1 0 3.026315 2.198598 0.186550 15 16 0 -1.214068 0.589572 -0.056274 16 8 0 -0.993755 1.640613 -1.039906 17 8 0 -0.558085 -0.889910 -0.577184 18 1 0 3.599760 0.292204 -0.844046 19 1 0 1.778378 3.007125 1.203236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514991 0.000000 3 C 2.472317 1.526532 0.000000 4 C 2.843589 2.501463 1.484395 0.000000 5 C 2.407619 2.639473 2.488051 1.510473 0.000000 6 C 1.342279 2.410808 2.842105 2.463117 1.493111 7 H 3.948642 2.769525 2.130760 3.500528 4.614875 8 H 1.079376 2.246428 3.326939 3.858914 3.441107 9 H 2.220397 1.108283 2.226143 3.488679 3.747406 10 C 3.578577 2.503896 1.333353 2.506847 3.767282 11 C 4.110686 3.780599 2.502443 1.335295 2.497660 12 H 3.364255 3.743742 3.462820 2.191842 1.104527 13 H 2.156441 3.448009 3.863692 3.321019 2.225878 14 H 4.799322 4.271854 2.800252 2.130842 3.501387 15 S 3.030953 2.679684 3.040933 2.679294 1.879156 16 O 4.266737 3.584195 3.449131 2.956866 2.693701 17 O 2.375695 1.444763 2.410022 2.943978 2.681697 18 H 4.469201 3.511518 2.129890 2.808862 4.263006 19 H 4.753827 4.630126 3.497122 2.132078 2.772309 6 7 8 9 10 6 C 0.000000 7 H 4.747954 0.000000 8 H 2.161257 4.399158 0.000000 9 H 3.379250 2.503304 2.503609 0.000000 10 C 4.105928 1.080995 4.235252 2.694777 0.000000 11 C 3.581257 4.107254 5.082524 4.689387 3.026768 12 H 2.188241 5.587706 4.323245 4.851502 4.661817 13 H 1.083070 5.735297 2.601268 4.344005 5.085349 14 H 4.475489 3.856365 5.706454 5.014557 2.818705 15 S 2.683308 4.856477 3.993268 3.578753 4.232189 16 O 3.897335 5.063779 5.281931 4.398110 4.373977 17 O 2.851380 3.713775 3.151776 2.012196 3.418949 18 H 4.794606 1.804216 5.162691 3.776631 1.082044 19 H 3.953279 5.186572 5.732551 5.614676 4.106358 11 12 13 14 15 11 C 0.000000 12 H 2.663718 0.000000 13 H 4.243796 2.462023 0.000000 14 H 1.080726 3.744165 5.179822 0.000000 15 S 3.697126 2.486285 3.484020 4.541892 0.000000 16 O 3.553192 3.028973 4.704344 4.239871 1.456282 17 O 4.183772 3.673135 3.845788 4.792713 1.700155 18 H 2.821894 4.987993 5.708121 2.241719 4.886917 19 H 1.079900 2.481649 4.407143 1.801308 4.047921 16 17 18 19 16 O 0.000000 17 O 2.609112 0.000000 18 H 4.791341 4.330853 0.000000 19 H 3.818869 4.880147 3.857407 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.140779 -1.913907 0.858269 2 6 0 0.461025 -1.402587 -0.531405 3 6 0 1.376574 -0.187310 -0.408233 4 6 0 0.850130 0.821860 0.544584 5 6 0 -0.459731 0.397290 1.165496 6 6 0 -0.349267 -0.991838 1.701688 7 1 0 2.859709 -0.835112 -1.794162 8 1 0 0.294204 -2.959113 1.079754 9 1 0 0.819933 -2.176036 -1.239396 10 6 0 2.512020 -0.083410 -1.099462 11 6 0 1.437238 1.986874 0.829291 12 1 0 -0.848683 1.129872 1.894893 13 1 0 -0.658008 -1.181053 2.722432 14 1 0 2.363841 2.312327 0.378232 15 16 0 -1.629665 0.257358 -0.298370 16 8 0 -1.557656 1.517766 -1.024281 17 8 0 -0.788900 -0.973851 -1.115539 18 1 0 3.174833 0.769127 -1.031070 19 1 0 1.028660 2.709090 1.520416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572527 1.1210521 0.9690329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8438431436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000725 -0.000383 -0.000116 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323558617483E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 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 0.000197432 -0.000271910 -0.000686596 2 6 -0.000339149 0.000041405 0.000125885 3 6 0.000003537 -0.000002845 0.000054211 4 6 -0.000229074 -0.000075117 0.000171928 5 6 0.000414459 -0.000057406 0.000037320 6 6 -0.000157005 0.000478032 0.000108287 7 1 0.000009231 -0.000027170 0.000005814 8 1 0.000030046 -0.000009802 0.000025367 9 1 0.000103922 -0.000033110 0.000075405 10 6 -0.000048723 0.000011989 0.000005610 11 6 0.000007780 -0.000033019 0.000040173 12 1 -0.000060404 -0.000041644 -0.000081321 13 1 0.000012046 0.000066528 0.000016156 14 1 -0.000024974 0.000002296 -0.000005090 15 16 -0.000186863 0.000669860 -0.000020958 16 8 -0.000083255 -0.000132461 0.000205822 17 8 0.000367023 -0.000583254 -0.000060842 18 1 -0.000009171 0.000004867 -0.000014391 19 1 -0.000006859 -0.000007242 -0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686596 RMS 0.000201821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572870 RMS 0.000100651 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.16D-06 DEPred=-5.96D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 3.2357D+00 4.8426D-02 Trust test= 1.03D+00 RLast= 1.61D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01065 0.01207 0.01597 0.01966 0.02199 Eigenvalues --- 0.02361 0.02829 0.02838 0.02851 0.02874 Eigenvalues --- 0.02997 0.03173 0.05318 0.05622 0.06606 Eigenvalues --- 0.07363 0.07837 0.10964 0.11297 0.12003 Eigenvalues --- 0.12840 0.14714 0.15982 0.16000 0.16003 Eigenvalues --- 0.16012 0.16044 0.17186 0.19693 0.21249 Eigenvalues --- 0.24972 0.25290 0.26407 0.31656 0.33551 Eigenvalues --- 0.34673 0.34905 0.35053 0.35647 0.35972 Eigenvalues --- 0.35995 0.36013 0.36086 0.40060 0.42618 Eigenvalues --- 0.48735 0.55847 0.57675 0.59753 0.69253 Eigenvalues --- 1.14032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.62529379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18515 -0.01125 -0.29561 0.12171 Iteration 1 RMS(Cart)= 0.00133665 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86292 -0.00042 -0.00014 -0.00050 -0.00064 2.86228 R2 2.53654 0.00044 0.00047 0.00029 0.00076 2.53730 R3 2.03972 0.00002 -0.00012 0.00014 0.00002 2.03974 R4 2.88473 -0.00005 0.00011 0.00007 0.00018 2.88491 R5 2.09435 0.00002 0.00069 -0.00023 0.00047 2.09482 R6 2.73021 -0.00018 -0.00005 -0.00094 -0.00099 2.72922 R7 2.80510 0.00004 -0.00012 0.00015 0.00003 2.80513 R8 2.51967 -0.00004 -0.00031 0.00035 0.00004 2.51971 R9 2.85438 -0.00030 -0.00050 -0.00017 -0.00067 2.85371 R10 2.52334 -0.00004 -0.00002 0.00011 0.00009 2.52343 R11 2.82157 -0.00024 0.00004 -0.00015 -0.00011 2.82146 R12 2.08725 -0.00006 -0.00042 0.00014 -0.00028 2.08698 R13 3.55109 0.00000 -0.00029 -0.00030 -0.00060 3.55050 R14 2.04671 0.00002 0.00009 -0.00005 0.00004 2.04675 R15 2.04279 0.00002 -0.00001 0.00010 0.00008 2.04287 R16 2.04477 0.00000 -0.00005 0.00004 0.00000 2.04476 R17 2.04228 -0.00002 -0.00002 -0.00002 -0.00004 2.04224 R18 2.04072 -0.00001 0.00003 -0.00003 0.00000 2.04072 R19 2.75197 -0.00025 -0.00011 -0.00012 -0.00023 2.75174 R20 3.21283 0.00057 0.00083 0.00132 0.00215 3.21498 A1 2.00611 0.00004 -0.00001 0.00023 0.00022 2.00633 A2 2.07716 -0.00001 0.00072 -0.00010 0.00063 2.07779 A3 2.19957 -0.00003 -0.00072 -0.00011 -0.00083 2.19874 A4 1.89806 -0.00009 -0.00039 0.00013 -0.00026 1.89780 A5 2.00302 -0.00001 -0.00007 -0.00035 -0.00042 2.00260 A6 1.86309 0.00004 0.00007 0.00043 0.00049 1.86358 A7 1.99644 0.00002 -0.00054 -0.00018 -0.00070 1.99573 A8 1.89152 0.00002 0.00037 -0.00020 0.00018 1.89170 A9 1.80183 0.00003 0.00067 0.00024 0.00091 1.80274 A10 1.96094 0.00004 -0.00028 0.00005 -0.00023 1.96071 A11 2.13051 -0.00006 0.00021 -0.00015 0.00006 2.13057 A12 2.19174 0.00002 0.00006 0.00010 0.00017 2.19191 A13 1.96093 0.00007 0.00060 -0.00016 0.00044 1.96137 A14 2.18228 0.00000 -0.00028 0.00013 -0.00015 2.18213 A15 2.13990 -0.00006 -0.00030 0.00003 -0.00027 2.13963 A16 1.92301 -0.00005 -0.00039 -0.00002 -0.00041 1.92260 A17 1.97187 0.00004 0.00048 -0.00004 0.00044 1.97231 A18 1.81378 0.00006 0.00043 0.00083 0.00126 1.81505 A19 1.98884 0.00002 0.00071 -0.00021 0.00049 1.98933 A20 1.83023 0.00000 -0.00036 -0.00043 -0.00079 1.82944 A21 1.92259 -0.00007 -0.00098 -0.00006 -0.00105 1.92154 A22 2.02691 -0.00003 0.00005 -0.00030 -0.00025 2.02667 A23 2.18493 0.00008 -0.00017 0.00040 0.00024 2.18517 A24 2.07133 -0.00005 0.00011 -0.00010 0.00001 2.07133 A25 2.15660 -0.00001 -0.00010 0.00002 -0.00008 2.15652 A26 2.15348 0.00000 0.00001 0.00007 0.00008 2.15356 A27 1.97304 0.00000 0.00009 -0.00009 0.00000 1.97304 A28 2.15404 0.00000 -0.00002 0.00004 0.00002 2.15406 A29 2.15748 -0.00001 -0.00005 0.00001 -0.00004 2.15743 A30 1.97154 0.00001 0.00006 -0.00004 0.00002 1.97156 A31 1.86824 -0.00001 0.00007 0.00027 0.00034 1.86858 A32 1.69156 -0.00007 0.00004 0.00000 0.00005 1.69161 A33 1.94199 0.00005 0.00103 -0.00080 0.00023 1.94222 A34 2.03577 -0.00003 -0.00013 -0.00036 -0.00047 2.03530 D1 0.92874 -0.00003 0.00082 -0.00037 0.00045 0.92919 D2 -3.09329 -0.00008 -0.00028 -0.00081 -0.00109 -3.09438 D3 -1.10862 -0.00003 0.00054 -0.00043 0.00011 -1.10851 D4 -2.23918 0.00001 0.00065 0.00040 0.00106 -2.23812 D5 0.02198 -0.00005 -0.00045 -0.00003 -0.00048 0.02149 D6 2.00665 0.00000 0.00037 0.00035 0.00072 2.00737 D7 -0.03599 -0.00003 -0.00090 0.00032 -0.00058 -0.03656 D8 3.11137 0.00001 -0.00002 0.00018 0.00016 3.11153 D9 3.13408 -0.00007 -0.00075 -0.00052 -0.00126 3.13281 D10 -0.00176 -0.00002 0.00014 -0.00066 -0.00053 -0.00229 D11 -0.88212 -0.00001 -0.00018 0.00054 0.00036 -0.88177 D12 2.26143 -0.00001 -0.00055 0.00080 0.00024 2.26166 D13 3.13628 0.00007 0.00067 0.00106 0.00173 3.13801 D14 -0.00336 0.00006 0.00029 0.00132 0.00162 -0.00175 D15 1.13696 0.00000 -0.00011 0.00100 0.00090 1.13785 D16 -2.00268 0.00000 -0.00049 0.00126 0.00078 -2.00190 D17 1.04416 0.00000 -0.00011 -0.00126 -0.00137 1.04279 D18 -0.99754 0.00007 0.00013 -0.00153 -0.00141 -0.99895 D19 -3.12118 0.00002 0.00017 -0.00135 -0.00117 -3.12235 D20 0.00510 -0.00001 -0.00024 -0.00062 -0.00087 0.00423 D21 -3.12423 -0.00001 -0.00135 -0.00044 -0.00179 -3.12602 D22 -3.13853 0.00000 0.00015 -0.00090 -0.00074 -3.13928 D23 0.01533 -0.00001 -0.00096 -0.00071 -0.00167 0.01366 D24 0.00975 -0.00001 -0.00019 -0.00057 -0.00075 0.00900 D25 3.13798 -0.00001 -0.00042 -0.00021 -0.00063 3.13735 D26 -3.12962 -0.00002 -0.00061 -0.00027 -0.00088 -3.13050 D27 -0.00139 -0.00002 -0.00085 0.00009 -0.00076 -0.00215 D28 0.87050 0.00000 0.00012 0.00066 0.00077 0.87127 D29 3.11727 0.00001 0.00114 0.00032 0.00146 3.11872 D30 -1.08220 -0.00001 0.00048 0.00075 0.00122 -1.08098 D31 -2.28302 0.00001 0.00119 0.00048 0.00167 -2.28135 D32 -0.03625 0.00002 0.00222 0.00014 0.00236 -0.03390 D33 2.04747 0.00000 0.00155 0.00057 0.00212 2.04958 D34 0.00846 0.00002 0.00096 -0.00020 0.00076 0.00922 D35 3.13128 0.00000 0.00028 0.00021 0.00049 3.13177 D36 -3.11966 0.00001 -0.00027 0.00001 -0.00026 -3.11992 D37 0.00316 0.00000 -0.00094 0.00041 -0.00053 0.00263 D38 -0.88484 0.00001 0.00064 -0.00053 0.00012 -0.88472 D39 2.25139 -0.00003 -0.00017 -0.00039 -0.00057 2.25082 D40 -3.12233 -0.00001 -0.00026 -0.00028 -0.00054 -3.12288 D41 0.01389 -0.00005 -0.00108 -0.00015 -0.00123 0.01267 D42 1.05719 0.00006 0.00079 0.00021 0.00100 1.05819 D43 -2.08977 0.00002 -0.00003 0.00034 0.00032 -2.08945 D44 -0.92085 -0.00007 -0.00176 -0.00036 -0.00212 -0.92297 D45 1.08270 -0.00005 -0.00062 -0.00115 -0.00176 1.08094 D46 -2.94003 -0.00005 -0.00137 -0.00051 -0.00187 -2.94190 D47 -0.93648 -0.00002 -0.00022 -0.00130 -0.00151 -0.93799 D48 1.19615 -0.00003 -0.00145 0.00005 -0.00140 1.19475 D49 -3.08348 0.00000 -0.00030 -0.00074 -0.00104 -3.08453 D50 -0.06405 0.00002 0.00011 0.00170 0.00182 -0.06223 D51 1.87934 0.00000 0.00051 0.00178 0.00229 1.88163 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007315 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-1.716701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282616 -1.490361 1.561535 2 6 0 0.637229 -1.341668 0.096507 3 6 0 1.705716 -0.260127 -0.042070 4 6 0 1.335189 0.992666 0.662697 5 6 0 -0.005557 0.890675 1.350053 6 6 0 -0.065907 -0.349933 2.178580 7 1 0 3.062603 -1.384293 -1.240110 8 1 0 0.304020 -2.472446 2.008887 9 1 0 0.878789 -2.291709 -0.421094 10 6 0 2.830221 -0.459841 -0.730177 11 6 0 2.075769 2.103443 0.691821 12 1 0 -0.281128 1.809609 1.897116 13 1 0 -0.374986 -0.269278 3.213498 14 1 0 3.027612 2.197548 0.188764 15 16 0 -1.215055 0.589016 -0.055708 16 8 0 -0.997626 1.640420 -1.039414 17 8 0 -0.557606 -0.890677 -0.577884 18 1 0 3.599471 0.292370 -0.845279 19 1 0 1.779539 3.006133 1.205228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514651 0.000000 3 C 2.471889 1.526629 0.000000 4 C 2.842752 2.501366 1.484412 0.000000 5 C 2.407717 2.639679 2.488133 1.510119 0.000000 6 C 1.342680 2.411010 2.842182 2.462426 1.493053 7 H 3.948264 2.769621 2.130772 3.500653 4.614979 8 H 1.079385 2.246527 3.326489 3.857789 3.441000 9 H 2.220000 1.108531 2.225936 3.488556 3.747878 10 C 3.578297 2.504045 1.333375 2.506990 3.767345 11 C 4.109407 3.780554 2.502399 1.335340 2.497198 12 H 3.364554 3.743810 3.462917 2.191726 1.104381 13 H 2.156957 3.448221 3.863693 3.320208 2.225847 14 H 4.797934 4.271825 2.800154 2.130880 3.500946 15 S 3.030232 2.679863 3.041732 2.680071 1.878841 16 O 4.266820 3.585515 3.451787 2.959526 2.693673 17 O 2.375439 1.444240 2.409838 2.944265 2.682333 18 H 4.469050 3.511683 2.129954 2.809160 4.263060 19 H 4.752493 4.630065 3.497093 2.132097 2.771769 6 7 8 9 10 6 C 0.000000 7 H 4.748149 0.000000 8 H 2.161181 4.398845 0.000000 9 H 3.379534 2.502646 2.503564 0.000000 10 C 4.106155 1.081039 4.234943 2.694321 0.000000 11 C 3.579984 4.107372 5.080603 4.689211 3.026830 12 H 2.188415 5.587820 4.323295 4.851835 4.661927 13 H 1.083092 5.735407 2.601170 4.344241 5.085493 14 H 4.474247 3.856487 5.704353 5.014259 2.818711 15 S 2.682202 4.857480 3.992830 3.579981 4.233116 16 O 3.896806 5.067014 5.282243 4.400556 4.377116 17 O 2.851713 3.713235 3.152107 2.012636 3.418507 18 H 4.794922 1.804250 5.162409 3.776177 1.082042 19 H 3.951742 5.186692 5.730432 5.614570 4.106422 11 12 13 14 15 11 C 0.000000 12 H 2.663464 0.000000 13 H 4.242035 2.462405 0.000000 14 H 1.080706 3.743891 5.178022 0.000000 15 S 3.698893 2.485072 3.482828 4.543936 0.000000 16 O 3.557713 3.027409 4.703391 4.245156 1.456160 17 O 4.184683 3.673364 3.846305 4.793607 1.701293 18 H 2.822114 4.988165 5.708365 2.241868 4.887850 19 H 1.079902 2.481275 4.404934 1.801303 4.049691 16 17 18 19 16 O 0.000000 17 O 2.610188 0.000000 18 H 4.794604 4.330403 0.000000 19 H 3.823118 4.881277 3.857621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.142722 -1.911518 0.861225 2 6 0 0.461967 -1.403042 -0.529350 3 6 0 1.376943 -0.186954 -0.408740 4 6 0 0.850199 0.823313 0.542773 5 6 0 -0.459354 0.399923 1.164281 6 6 0 -0.348119 -0.988008 1.703243 7 1 0 2.860123 -0.836593 -1.793781 8 1 0 0.297552 -2.955879 1.085750 9 1 0 0.822483 -2.177986 -1.235276 10 6 0 2.512019 -0.083535 -1.100692 11 6 0 1.437735 1.988351 0.826716 12 1 0 -0.849218 1.133926 1.891537 13 1 0 -0.656235 -1.175243 2.724564 14 1 0 2.364435 2.313194 0.375464 15 16 0 -1.630428 0.255251 -0.297806 16 8 0 -1.562301 1.514424 -1.025985 17 8 0 -0.787738 -0.976624 -1.114357 18 1 0 3.174110 0.769737 -1.034549 19 1 0 1.029249 2.711249 1.517185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577511 1.1202006 0.9687501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8269968349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000852 -0.000241 -0.000398 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323581864207E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9991 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 0.000002339 0.000111260 -0.000154124 2 6 -0.000066945 -0.000070357 0.000041104 3 6 0.000002604 0.000025516 0.000042119 4 6 -0.000007044 0.000037677 0.000059392 5 6 0.000197148 -0.000169875 0.000041595 6 6 0.000007143 0.000061091 -0.000019093 7 1 -0.000003206 -0.000001559 -0.000000412 8 1 0.000012228 -0.000028033 -0.000017827 9 1 0.000014716 0.000052664 0.000069624 10 6 -0.000083199 0.000008016 0.000028349 11 6 -0.000017281 -0.000038888 -0.000002849 12 1 -0.000023214 0.000030125 0.000018552 13 1 0.000017361 0.000030592 -0.000019151 14 1 -0.000013758 -0.000001018 0.000001108 15 16 -0.000113670 0.000350510 -0.000145852 16 8 -0.000040349 -0.000121708 0.000144698 17 8 0.000127959 -0.000268404 -0.000082959 18 1 -0.000011023 0.000000291 -0.000002519 19 1 -0.000001808 -0.000007900 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350510 RMS 0.000087911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228611 RMS 0.000044924 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.32D-06 DEPred=-1.72D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-03 DXNew= 3.2357D+00 2.8393D-02 Trust test= 1.35D+00 RLast= 9.46D-03 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01021 0.01202 0.01634 0.01981 0.02172 Eigenvalues --- 0.02323 0.02826 0.02831 0.02842 0.02875 Eigenvalues --- 0.02953 0.03228 0.05064 0.05459 0.06530 Eigenvalues --- 0.07339 0.07882 0.10976 0.11382 0.12025 Eigenvalues --- 0.13064 0.15259 0.15951 0.16000 0.16001 Eigenvalues --- 0.16005 0.16047 0.18228 0.19914 0.21376 Eigenvalues --- 0.24985 0.25237 0.26028 0.31222 0.32622 Eigenvalues --- 0.34767 0.34887 0.35128 0.35901 0.35989 Eigenvalues --- 0.35993 0.36038 0.36165 0.39149 0.42682 Eigenvalues --- 0.48874 0.52515 0.56732 0.60857 0.66959 Eigenvalues --- 1.13132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.57581266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39806 -0.37999 -0.08063 0.07468 -0.01212 Iteration 1 RMS(Cart)= 0.00061674 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00015 -0.00024 -0.00014 -0.00038 2.86189 R2 2.53730 0.00000 0.00004 -0.00012 -0.00007 2.53722 R3 2.03974 0.00002 -0.00002 0.00009 0.00007 2.03982 R4 2.88491 -0.00004 0.00002 0.00006 0.00008 2.88499 R5 2.09482 -0.00007 0.00004 -0.00010 -0.00006 2.09476 R6 2.72922 -0.00004 -0.00040 0.00006 -0.00034 2.72888 R7 2.80513 -0.00004 0.00003 -0.00018 -0.00015 2.80498 R8 2.51971 -0.00010 0.00011 -0.00029 -0.00018 2.51953 R9 2.85371 -0.00010 -0.00030 -0.00013 -0.00043 2.85329 R10 2.52343 -0.00006 0.00008 -0.00012 -0.00004 2.52339 R11 2.82146 -0.00012 -0.00015 -0.00006 -0.00022 2.82125 R12 2.08698 0.00004 -0.00004 0.00012 0.00008 2.08706 R13 3.55050 0.00009 -0.00018 0.00050 0.00032 3.55082 R14 2.04675 -0.00002 -0.00003 -0.00003 -0.00006 2.04669 R15 2.04287 0.00000 0.00005 -0.00003 0.00002 2.04288 R16 2.04476 -0.00001 0.00001 -0.00004 -0.00003 2.04473 R17 2.04224 -0.00001 -0.00001 -0.00003 -0.00004 2.04220 R18 2.04072 -0.00001 0.00000 -0.00002 -0.00001 2.04070 R19 2.75174 -0.00019 -0.00010 -0.00015 -0.00025 2.75149 R20 3.21498 0.00023 0.00074 0.00041 0.00114 3.21612 A1 2.00633 0.00004 0.00014 0.00011 0.00025 2.00658 A2 2.07779 -0.00005 0.00008 -0.00013 -0.00006 2.07773 A3 2.19874 0.00001 -0.00021 0.00003 -0.00018 2.19856 A4 1.89780 -0.00006 -0.00020 0.00007 -0.00013 1.89768 A5 2.00260 0.00001 -0.00025 -0.00002 -0.00027 2.00233 A6 1.86358 0.00004 0.00012 0.00024 0.00036 1.86394 A7 1.99573 0.00002 -0.00022 -0.00003 -0.00026 1.99548 A8 1.89170 0.00001 0.00017 -0.00020 -0.00003 1.89167 A9 1.80274 -0.00002 0.00047 -0.00006 0.00041 1.80315 A10 1.96071 0.00005 -0.00003 0.00017 0.00014 1.96085 A11 2.13057 -0.00004 -0.00005 -0.00010 -0.00015 2.13042 A12 2.19191 0.00000 0.00008 -0.00007 0.00000 2.19191 A13 1.96137 -0.00002 0.00004 -0.00014 -0.00010 1.96127 A14 2.18213 0.00001 0.00003 0.00000 0.00003 2.18215 A15 2.13963 0.00001 -0.00007 0.00014 0.00007 2.13970 A16 1.92260 -0.00001 -0.00014 0.00013 -0.00001 1.92259 A17 1.97231 0.00000 0.00014 -0.00002 0.00013 1.97243 A18 1.81505 0.00002 0.00046 -0.00003 0.00043 1.81547 A19 1.98933 0.00000 0.00004 0.00005 0.00009 1.98942 A20 1.82944 0.00002 -0.00016 -0.00002 -0.00017 1.82926 A21 1.92154 -0.00002 -0.00033 -0.00013 -0.00046 1.92107 A22 2.02667 0.00000 -0.00011 -0.00007 -0.00019 2.02648 A23 2.18517 0.00003 0.00018 0.00007 0.00025 2.18542 A24 2.07133 -0.00003 -0.00007 0.00000 -0.00007 2.07127 A25 2.15652 0.00000 -0.00001 -0.00003 -0.00003 2.15649 A26 2.15356 0.00000 0.00004 -0.00004 -0.00001 2.15355 A27 1.97304 0.00001 -0.00003 0.00007 0.00004 1.97308 A28 2.15406 0.00000 0.00003 -0.00001 0.00001 2.15407 A29 2.15743 0.00000 -0.00002 -0.00002 -0.00004 2.15740 A30 1.97156 0.00000 -0.00001 0.00003 0.00002 1.97158 A31 1.86858 0.00000 0.00002 0.00007 0.00009 1.86867 A32 1.69161 -0.00004 -0.00003 0.00003 0.00000 1.69161 A33 1.94222 0.00004 0.00028 -0.00006 0.00023 1.94245 A34 2.03530 -0.00004 -0.00018 -0.00029 -0.00047 2.03483 D1 0.92919 -0.00002 0.00014 -0.00034 -0.00020 0.92899 D2 -3.09438 -0.00004 -0.00054 -0.00034 -0.00088 -3.09527 D3 -1.10851 -0.00003 -0.00002 -0.00027 -0.00029 -1.10880 D4 -2.23812 -0.00001 0.00051 -0.00023 0.00028 -2.23784 D5 0.02149 -0.00002 -0.00018 -0.00023 -0.00040 0.02109 D6 2.00737 -0.00001 0.00034 -0.00015 0.00018 2.00755 D7 -0.03656 -0.00001 -0.00016 0.00011 -0.00005 -0.03661 D8 3.11153 0.00000 0.00017 0.00009 0.00026 3.11179 D9 3.13281 -0.00003 -0.00056 -0.00001 -0.00057 3.13224 D10 -0.00229 -0.00001 -0.00023 -0.00003 -0.00026 -0.00254 D11 -0.88177 0.00002 0.00012 0.00036 0.00049 -0.88128 D12 2.26166 0.00001 0.00005 0.00083 0.00088 2.26254 D13 3.13801 0.00004 0.00082 0.00035 0.00118 3.13919 D14 -0.00175 0.00003 0.00075 0.00082 0.00157 -0.00018 D15 1.13785 0.00004 0.00026 0.00058 0.00083 1.13868 D16 -2.00190 0.00003 0.00018 0.00104 0.00122 -2.00068 D17 1.04279 -0.00002 -0.00033 -0.00020 -0.00053 1.04227 D18 -0.99895 0.00002 -0.00025 -0.00030 -0.00055 -0.99950 D19 -3.12235 0.00000 -0.00033 -0.00014 -0.00046 -3.12281 D20 0.00423 0.00000 -0.00028 -0.00024 -0.00052 0.00371 D21 -3.12602 0.00000 -0.00051 -0.00005 -0.00056 -3.12658 D22 -3.13928 0.00001 -0.00020 -0.00072 -0.00093 -3.14021 D23 0.01366 0.00000 -0.00044 -0.00053 -0.00097 0.01269 D24 0.00900 0.00000 -0.00029 -0.00003 -0.00033 0.00868 D25 3.13735 0.00000 -0.00014 -0.00052 -0.00066 3.13669 D26 -3.13050 0.00000 -0.00038 0.00049 0.00012 -3.13038 D27 -0.00215 -0.00001 -0.00023 0.00001 -0.00022 -0.00237 D28 0.87127 0.00000 0.00035 0.00014 0.00049 0.87176 D29 3.11872 -0.00001 0.00041 0.00030 0.00071 3.11943 D30 -1.08098 -0.00003 0.00037 0.00012 0.00048 -1.08050 D31 -2.28135 0.00001 0.00058 -0.00005 0.00053 -2.28082 D32 -0.03390 0.00000 0.00063 0.00012 0.00075 -0.03315 D33 2.04958 -0.00002 0.00059 -0.00007 0.00052 2.05010 D34 0.00922 0.00001 0.00014 0.00004 0.00018 0.00940 D35 3.13177 0.00000 0.00029 -0.00026 0.00002 3.13179 D36 -3.11992 0.00000 -0.00011 0.00025 0.00014 -3.11978 D37 0.00263 0.00000 0.00003 -0.00005 -0.00002 0.00261 D38 -0.88472 -0.00001 -0.00011 -0.00011 -0.00022 -0.88494 D39 2.25082 -0.00003 -0.00042 -0.00009 -0.00051 2.25031 D40 -3.12288 0.00000 -0.00022 -0.00024 -0.00046 -3.12334 D41 0.01267 -0.00002 -0.00053 -0.00022 -0.00075 0.01192 D42 1.05819 0.00002 0.00027 -0.00010 0.00017 1.05836 D43 -2.08945 0.00000 -0.00003 -0.00008 -0.00011 -2.08957 D44 -0.92297 -0.00001 -0.00070 0.00002 -0.00068 -0.92365 D45 1.08094 0.00002 -0.00040 -0.00001 -0.00041 1.08053 D46 -2.94190 -0.00001 -0.00067 -0.00011 -0.00077 -2.94267 D47 -0.93799 0.00001 -0.00037 -0.00014 -0.00050 -0.93849 D48 1.19475 -0.00001 -0.00044 -0.00009 -0.00052 1.19423 D49 -3.08453 0.00001 -0.00014 -0.00012 -0.00025 -3.08478 D50 -0.06223 0.00001 0.00039 0.00027 0.00066 -0.06157 D51 1.88163 -0.00001 0.00048 0.00035 0.00083 1.88246 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-4.147465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282500 -1.490055 1.561443 2 6 0 0.637272 -1.341778 0.096620 3 6 0 1.705693 -0.260108 -0.041927 4 6 0 1.335348 0.992582 0.662952 5 6 0 -0.005438 0.890716 1.349752 6 6 0 -0.066041 -0.349645 2.178426 7 1 0 3.061986 -1.384080 -1.240642 8 1 0 0.304211 -2.472032 2.009114 9 1 0 0.879619 -2.291994 -0.420225 10 6 0 2.829801 -0.459662 -0.730540 11 6 0 2.076224 2.103123 0.692569 12 1 0 -0.281443 1.809802 1.896423 13 1 0 -0.375016 -0.268668 3.213316 14 1 0 3.028161 2.197135 0.189723 15 16 0 -1.215153 0.588736 -0.055980 16 8 0 -0.998518 1.640292 -1.039500 17 8 0 -0.557139 -0.891288 -0.578475 18 1 0 3.598779 0.292719 -0.846206 19 1 0 1.780061 3.005750 1.206109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.471648 1.526672 0.000000 4 C 2.842405 2.501455 1.484332 0.000000 5 C 2.407445 2.639592 2.487797 1.509894 0.000000 6 C 1.342641 2.410994 2.842011 2.462139 1.492939 7 H 3.948222 2.769350 2.130671 3.500496 4.614534 8 H 1.079425 2.246339 3.326188 3.857324 3.440742 9 H 2.219609 1.108500 2.225774 3.488467 3.747771 10 C 3.578217 2.503898 1.333277 2.506835 3.766924 11 C 4.108931 3.780619 2.502326 1.335318 2.497025 12 H 3.364417 3.743766 3.462722 2.191647 1.104422 13 H 2.157035 3.448201 3.863422 3.319707 2.225675 14 H 4.797462 4.271876 2.800112 2.130847 3.500732 15 S 3.029916 2.679859 3.041722 2.680487 1.879012 16 O 4.266730 3.585989 3.452453 2.960541 2.693808 17 O 2.375450 1.444061 2.409706 2.944761 2.682904 18 H 4.469090 3.511556 2.129849 2.809001 4.262653 19 H 4.751970 4.630112 3.496992 2.132050 2.771644 6 7 8 9 10 6 C 0.000000 7 H 4.748119 0.000000 8 H 2.161083 4.398849 0.000000 9 H 3.379346 2.502023 2.503038 0.000000 10 C 4.106104 1.081047 4.234849 2.693872 0.000000 11 C 3.579545 4.107264 5.079898 4.689054 3.026711 12 H 2.188409 5.587538 4.323169 4.851769 4.661678 13 H 1.083061 5.735405 2.601204 4.344028 5.085404 14 H 4.473825 3.856448 5.703614 5.014035 2.818652 15 S 2.682086 4.856886 3.992665 3.580412 4.232709 16 O 3.896718 5.067049 5.282268 4.401565 4.377362 17 O 2.852202 3.712058 3.152188 2.012782 3.417717 18 H 4.794990 1.804267 5.162449 3.775716 1.082027 19 H 3.951224 5.186572 5.729664 5.614433 4.106293 11 12 13 14 15 11 C 0.000000 12 H 2.663437 0.000000 13 H 4.241242 2.462316 0.000000 14 H 1.080684 3.743839 5.177249 0.000000 15 S 3.699574 2.484893 3.482710 4.544561 0.000000 16 O 3.559257 3.026975 4.703119 4.246788 1.456026 17 O 4.185290 3.673829 3.846882 4.794045 1.701897 18 H 2.821979 4.987953 5.708408 2.241775 4.887333 19 H 1.079894 2.481254 4.403981 1.801292 4.050448 16 17 18 19 16 O 0.000000 17 O 2.610797 0.000000 18 H 4.794628 4.329574 0.000000 19 H 3.824623 4.882023 3.857495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.142728 -1.910689 0.862284 2 6 0 0.461748 -1.403422 -0.528565 3 6 0 1.376794 -0.187241 -0.408878 4 6 0 0.850668 0.823490 0.542362 5 6 0 -0.458766 0.400790 1.164041 6 6 0 -0.347751 -0.986684 1.703907 7 1 0 2.858811 -0.837509 -1.794712 8 1 0 0.297836 -2.954866 1.087662 9 1 0 0.822759 -2.179010 -1.233480 10 6 0 2.511218 -0.084088 -1.101749 11 6 0 1.438736 1.988331 0.825904 12 1 0 -0.848765 1.135399 1.890677 13 1 0 -0.655466 -1.173006 2.725483 14 1 0 2.365416 2.312723 0.374340 15 16 0 -1.630537 0.255085 -0.297605 16 8 0 -1.563357 1.513861 -1.026291 17 8 0 -0.787642 -0.977485 -1.114153 18 1 0 3.173113 0.769412 -1.036819 19 1 0 1.030633 2.711560 1.516241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577650 1.1200086 0.9687801 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8252874185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000152 0.000022 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323587162941E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9991 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 -0.000013563 0.000009499 -0.000002862 2 6 0.000018987 -0.000061503 -0.000009181 3 6 -0.000063163 0.000011646 0.000039941 4 6 0.000030332 0.000053913 0.000013522 5 6 0.000016624 -0.000082951 0.000029684 6 6 0.000003607 0.000059931 0.000024257 7 1 0.000006774 -0.000002162 -0.000000718 8 1 -0.000004273 -0.000028729 -0.000022084 9 1 -0.000006286 0.000035015 0.000028463 10 6 0.000021445 -0.000008963 -0.000056199 11 6 -0.000007281 0.000000822 -0.000012578 12 1 -0.000007970 0.000023606 0.000024892 13 1 0.000007878 0.000011125 -0.000003544 14 1 0.000001134 -0.000001080 0.000003958 15 16 -0.000031489 0.000141664 -0.000094379 16 8 -0.000011649 -0.000076875 0.000075224 17 8 0.000028297 -0.000082335 -0.000045092 18 1 0.000009574 -0.000000637 0.000004425 19 1 0.000001022 -0.000001988 0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141664 RMS 0.000039001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108065 RMS 0.000018897 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -5.30D-07 DEPred=-4.15D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.71D-03 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00966 0.01199 0.01589 0.01951 0.02168 Eigenvalues --- 0.02351 0.02801 0.02830 0.02850 0.02902 Eigenvalues --- 0.02932 0.03178 0.05286 0.05458 0.06484 Eigenvalues --- 0.07320 0.07909 0.10899 0.11562 0.12091 Eigenvalues --- 0.13117 0.15097 0.15966 0.15996 0.16000 Eigenvalues --- 0.16028 0.16057 0.16953 0.19792 0.21215 Eigenvalues --- 0.24862 0.25266 0.25646 0.30744 0.32125 Eigenvalues --- 0.34445 0.34861 0.35099 0.35605 0.35954 Eigenvalues --- 0.35996 0.36025 0.36103 0.36887 0.42775 Eigenvalues --- 0.49035 0.51815 0.57623 0.63603 0.67832 Eigenvalues --- 1.11366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.87313398D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30501 -0.32284 -0.01828 0.03345 0.00266 Iteration 1 RMS(Cart)= 0.00033920 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00000 -0.00007 -0.00004 -0.00011 2.86178 R2 2.53722 0.00004 0.00002 0.00003 0.00006 2.53728 R3 2.03982 0.00002 0.00003 0.00003 0.00006 2.03988 R4 2.88499 0.00001 0.00000 0.00006 0.00006 2.88505 R5 2.09476 -0.00004 -0.00008 -0.00005 -0.00013 2.09463 R6 2.72888 0.00000 -0.00011 0.00005 -0.00006 2.72882 R7 2.80498 0.00002 -0.00005 0.00011 0.00006 2.80504 R8 2.51953 0.00006 -0.00006 0.00017 0.00011 2.51964 R9 2.85329 0.00002 -0.00011 0.00003 -0.00008 2.85321 R10 2.52339 0.00000 -0.00003 0.00002 -0.00001 2.52338 R11 2.82125 -0.00003 -0.00009 -0.00005 -0.00014 2.82111 R12 2.08706 0.00003 0.00006 0.00005 0.00011 2.08716 R13 3.55082 0.00004 0.00011 0.00014 0.00025 3.55107 R14 2.04669 0.00000 -0.00002 -0.00001 -0.00003 2.04666 R15 2.04288 0.00000 0.00000 0.00002 0.00002 2.04290 R16 2.04473 0.00001 -0.00001 0.00002 0.00002 2.04475 R17 2.04220 0.00000 -0.00002 0.00001 -0.00001 2.04219 R18 2.04070 0.00000 -0.00001 0.00000 0.00000 2.04070 R19 2.75149 -0.00011 -0.00007 -0.00009 -0.00016 2.75133 R20 3.21612 0.00007 0.00023 0.00019 0.00042 3.21654 A1 2.00658 0.00001 0.00007 0.00005 0.00012 2.00670 A2 2.07773 -0.00003 -0.00011 -0.00011 -0.00022 2.07751 A3 2.19856 0.00003 0.00005 0.00006 0.00011 2.19867 A4 1.89768 0.00000 -0.00006 0.00017 0.00012 1.89779 A5 2.00233 0.00000 -0.00010 -0.00002 -0.00012 2.00221 A6 1.86394 0.00001 0.00006 0.00003 0.00009 1.86403 A7 1.99548 0.00001 -0.00003 -0.00001 -0.00005 1.99543 A8 1.89167 -0.00001 0.00001 -0.00018 -0.00017 1.89150 A9 1.80315 -0.00001 0.00014 -0.00002 0.00012 1.80327 A10 1.96085 0.00002 0.00009 0.00003 0.00012 1.96097 A11 2.13042 -0.00002 -0.00008 -0.00005 -0.00013 2.13030 A12 2.19191 0.00000 -0.00002 0.00003 0.00001 2.19192 A13 1.96127 -0.00002 -0.00008 -0.00006 -0.00014 1.96113 A14 2.18215 0.00001 0.00003 0.00004 0.00007 2.18222 A15 2.13970 0.00001 0.00004 0.00002 0.00007 2.13977 A16 1.92259 0.00001 0.00001 0.00009 0.00010 1.92269 A17 1.97243 0.00000 0.00001 0.00001 0.00001 1.97245 A18 1.81547 -0.00001 0.00005 -0.00007 -0.00002 1.81545 A19 1.98942 -0.00001 -0.00004 -0.00003 -0.00007 1.98935 A20 1.82926 0.00001 0.00004 0.00002 0.00006 1.82932 A21 1.92107 0.00000 -0.00007 -0.00001 -0.00008 1.92100 A22 2.02648 -0.00001 -0.00007 -0.00003 -0.00010 2.02638 A23 2.18542 0.00001 0.00012 0.00002 0.00015 2.18557 A24 2.07127 -0.00001 -0.00005 0.00000 -0.00005 2.07122 A25 2.15649 0.00001 0.00000 0.00003 0.00003 2.15652 A26 2.15355 0.00000 -0.00001 0.00002 0.00001 2.15356 A27 1.97308 -0.00001 0.00001 -0.00005 -0.00004 1.97304 A28 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A29 2.15740 0.00000 -0.00001 0.00000 -0.00001 2.15738 A30 1.97158 0.00000 0.00001 0.00000 0.00001 1.97159 A31 1.86867 -0.00001 -0.00004 0.00003 -0.00001 1.86866 A32 1.69161 0.00000 -0.00001 0.00004 0.00004 1.69165 A33 1.94245 0.00001 0.00014 -0.00009 0.00005 1.94249 A34 2.03483 -0.00002 -0.00010 -0.00012 -0.00023 2.03460 D1 0.92899 -0.00002 -0.00010 -0.00028 -0.00038 0.92860 D2 -3.09527 -0.00001 -0.00027 -0.00017 -0.00044 -3.09570 D3 -1.10880 -0.00001 -0.00012 -0.00018 -0.00030 -1.10910 D4 -2.23784 -0.00001 0.00007 -0.00034 -0.00027 -2.23812 D5 0.02109 -0.00001 -0.00011 -0.00022 -0.00033 0.02076 D6 2.00755 -0.00001 0.00005 -0.00024 -0.00019 2.00737 D7 -0.03661 0.00000 0.00004 0.00016 0.00020 -0.03642 D8 3.11179 0.00000 0.00011 0.00009 0.00020 3.11199 D9 3.13224 0.00000 -0.00014 0.00022 0.00008 3.13232 D10 -0.00254 0.00000 -0.00007 0.00015 0.00009 -0.00246 D11 -0.88128 0.00001 0.00013 0.00033 0.00046 -0.88082 D12 2.26254 0.00001 0.00025 0.00053 0.00077 2.26332 D13 3.13919 0.00001 0.00033 0.00022 0.00055 3.13974 D14 -0.00018 0.00001 0.00046 0.00041 0.00087 0.00069 D15 1.13868 0.00002 0.00017 0.00037 0.00054 1.13922 D16 -2.00068 0.00002 0.00029 0.00056 0.00085 -1.99983 D17 1.04227 -0.00001 0.00001 -0.00004 -0.00004 1.04223 D18 -0.99950 0.00000 0.00004 -0.00017 -0.00014 -0.99964 D19 -3.12281 0.00000 -0.00001 -0.00006 -0.00007 -3.12288 D20 0.00371 0.00000 -0.00012 -0.00024 -0.00036 0.00335 D21 -3.12658 0.00000 0.00000 -0.00018 -0.00018 -3.12675 D22 -3.14021 0.00000 -0.00025 -0.00044 -0.00069 -3.14090 D23 0.01269 0.00000 -0.00013 -0.00038 -0.00050 0.01219 D24 0.00868 0.00000 -0.00005 -0.00033 -0.00038 0.00830 D25 3.13669 0.00001 -0.00016 0.00018 0.00002 3.13671 D26 -3.13038 0.00000 0.00009 -0.00011 -0.00002 -3.13040 D27 -0.00237 0.00001 -0.00002 0.00040 0.00038 -0.00199 D28 0.87176 0.00000 0.00016 0.00012 0.00029 0.87205 D29 3.11943 0.00000 0.00013 0.00015 0.00029 3.11972 D30 -1.08050 -0.00001 0.00009 0.00010 0.00019 -1.08031 D31 -2.28082 0.00000 0.00004 0.00006 0.00011 -2.28072 D32 -0.03315 0.00000 0.00001 0.00009 0.00011 -0.03304 D33 2.05010 -0.00001 -0.00003 0.00004 0.00001 2.05011 D34 0.00940 0.00000 0.00000 -0.00023 -0.00023 0.00917 D35 3.13179 0.00000 -0.00007 0.00009 0.00002 3.13182 D36 -3.11978 0.00000 0.00014 -0.00017 -0.00003 -3.11980 D37 0.00261 0.00000 0.00007 0.00016 0.00023 0.00284 D38 -0.88494 0.00000 -0.00013 -0.00009 -0.00022 -0.88517 D39 2.25031 0.00000 -0.00020 -0.00003 -0.00023 2.25008 D40 -3.12334 0.00000 -0.00012 -0.00015 -0.00027 -3.12361 D41 0.01192 0.00000 -0.00019 -0.00008 -0.00027 0.01164 D42 1.05836 -0.00001 -0.00005 -0.00013 -0.00017 1.05819 D43 -2.08957 -0.00001 -0.00012 -0.00006 -0.00018 -2.08975 D44 -0.92365 0.00001 -0.00010 0.00014 0.00004 -0.92361 D45 1.08053 0.00002 0.00004 0.00006 0.00010 1.08063 D46 -2.94267 0.00000 -0.00015 0.00006 -0.00009 -2.94276 D47 -0.93849 0.00000 -0.00001 -0.00002 -0.00003 -0.93852 D48 1.19423 0.00000 -0.00009 0.00010 0.00000 1.19423 D49 -3.08478 0.00000 0.00005 0.00002 0.00007 -3.08471 D50 -0.06157 0.00000 -0.00001 0.00006 0.00005 -0.06153 D51 1.88246 -0.00001 -0.00001 0.00008 0.00007 1.88252 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-9.450447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1085 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1044 -DE/DX = 0.0 ! ! R13 R(5,15) 1.879 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(10,18) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0799 -DE/DX = 0.0 ! ! R19 R(15,16) 1.456 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.7019 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.9686 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0451 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9684 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7288 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7251 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7959 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3324 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3846 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.3131 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3484 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0643 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5871 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3726 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0282 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5959 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.156 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0122 -DE/DX = 0.0 ! ! A18 A(4,5,15) 104.019 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9855 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.809 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0694 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1086 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2155 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6748 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5576 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.3894 -DE/DX = 0.0 ! ! A27 A(7,10,18) 113.049 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4192 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.6097 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9632 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0669 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.9222 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.294 -DE/DX = 0.0 ! ! A34 A(2,17,15) 116.5872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.227 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3457 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -63.5298 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.219 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.2083 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 115.0242 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0977 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.2924 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4642 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.1457 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4935 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.6343 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.8622 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.0101 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 65.2417 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -114.6305 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 59.7175 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -57.2673 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -178.9239 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.2125 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.1397 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9206 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.7272 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4972 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) 179.7192 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3576 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) -0.1355 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 49.9481 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7304 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -61.9081 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6815 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8993 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 117.4623 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 0.5388 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) 179.4386 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -178.7501 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) 0.1496 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7035 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9332 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9541 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6827 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 60.6398 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -119.7234 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) -52.9212 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 61.9099 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -168.6028 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) -53.7717 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 68.4242 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -176.7447 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -3.5278 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) 107.8567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282500 -1.490055 1.561443 2 6 0 0.637272 -1.341778 0.096620 3 6 0 1.705693 -0.260108 -0.041927 4 6 0 1.335348 0.992582 0.662952 5 6 0 -0.005438 0.890716 1.349752 6 6 0 -0.066041 -0.349645 2.178426 7 1 0 3.061986 -1.384080 -1.240642 8 1 0 0.304211 -2.472032 2.009114 9 1 0 0.879619 -2.291994 -0.420225 10 6 0 2.829801 -0.459662 -0.730540 11 6 0 2.076224 2.103123 0.692569 12 1 0 -0.281443 1.809802 1.896423 13 1 0 -0.375016 -0.268668 3.213316 14 1 0 3.028161 2.197135 0.189723 15 16 0 -1.215153 0.588736 -0.055980 16 8 0 -0.998518 1.640292 -1.039500 17 8 0 -0.557139 -0.891288 -0.578475 18 1 0 3.598779 0.292719 -0.846206 19 1 0 1.780061 3.005750 1.206109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.471648 1.526672 0.000000 4 C 2.842405 2.501455 1.484332 0.000000 5 C 2.407445 2.639592 2.487797 1.509894 0.000000 6 C 1.342641 2.410994 2.842011 2.462139 1.492939 7 H 3.948222 2.769350 2.130671 3.500496 4.614534 8 H 1.079425 2.246339 3.326188 3.857324 3.440742 9 H 2.219609 1.108500 2.225774 3.488467 3.747771 10 C 3.578217 2.503898 1.333277 2.506835 3.766924 11 C 4.108931 3.780619 2.502326 1.335318 2.497025 12 H 3.364417 3.743766 3.462722 2.191647 1.104422 13 H 2.157035 3.448201 3.863422 3.319707 2.225675 14 H 4.797462 4.271876 2.800112 2.130847 3.500732 15 S 3.029916 2.679859 3.041722 2.680487 1.879012 16 O 4.266730 3.585989 3.452453 2.960541 2.693808 17 O 2.375450 1.444061 2.409706 2.944761 2.682904 18 H 4.469090 3.511556 2.129849 2.809001 4.262653 19 H 4.751970 4.630112 3.496992 2.132050 2.771644 6 7 8 9 10 6 C 0.000000 7 H 4.748119 0.000000 8 H 2.161083 4.398849 0.000000 9 H 3.379346 2.502023 2.503038 0.000000 10 C 4.106104 1.081047 4.234849 2.693872 0.000000 11 C 3.579545 4.107264 5.079898 4.689054 3.026711 12 H 2.188409 5.587538 4.323169 4.851769 4.661678 13 H 1.083061 5.735405 2.601204 4.344028 5.085404 14 H 4.473825 3.856448 5.703614 5.014035 2.818652 15 S 2.682086 4.856886 3.992665 3.580412 4.232709 16 O 3.896718 5.067049 5.282268 4.401565 4.377362 17 O 2.852202 3.712058 3.152188 2.012782 3.417717 18 H 4.794990 1.804267 5.162449 3.775716 1.082027 19 H 3.951224 5.186572 5.729664 5.614433 4.106293 11 12 13 14 15 11 C 0.000000 12 H 2.663437 0.000000 13 H 4.241242 2.462316 0.000000 14 H 1.080684 3.743839 5.177249 0.000000 15 S 3.699574 2.484893 3.482710 4.544561 0.000000 16 O 3.559257 3.026975 4.703119 4.246788 1.456026 17 O 4.185290 3.673829 3.846882 4.794045 1.701897 18 H 2.821979 4.987953 5.708408 2.241775 4.887333 19 H 1.079894 2.481254 4.403981 1.801292 4.050448 16 17 18 19 16 O 0.000000 17 O 2.610797 0.000000 18 H 4.794628 4.329574 0.000000 19 H 3.824623 4.882023 3.857495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.142728 -1.910689 0.862284 2 6 0 0.461748 -1.403422 -0.528565 3 6 0 1.376794 -0.187241 -0.408878 4 6 0 0.850668 0.823490 0.542362 5 6 0 -0.458766 0.400790 1.164041 6 6 0 -0.347751 -0.986684 1.703907 7 1 0 2.858811 -0.837509 -1.794712 8 1 0 0.297836 -2.954866 1.087662 9 1 0 0.822759 -2.179010 -1.233480 10 6 0 2.511218 -0.084088 -1.101749 11 6 0 1.438736 1.988331 0.825904 12 1 0 -0.848765 1.135399 1.890677 13 1 0 -0.655466 -1.173006 2.725483 14 1 0 2.365416 2.312723 0.374340 15 16 0 -1.630537 0.255085 -0.297605 16 8 0 -1.563357 1.513861 -1.026291 17 8 0 -0.787642 -0.977485 -1.114153 18 1 0 3.173113 0.769412 -1.036819 19 1 0 1.030633 2.711560 1.516241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577650 1.1200086 0.9687801 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17308 -1.11264 -1.03895 -1.01203 -0.98353 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79890 -0.78180 -0.71129 Alpha occ. eigenvalues -- -0.64590 -0.63749 -0.61303 -0.59767 -0.55693 Alpha occ. eigenvalues -- -0.54780 -0.52786 -0.51912 -0.50482 -0.49424 Alpha occ. eigenvalues -- -0.47266 -0.46709 -0.45291 -0.43334 -0.40923 Alpha occ. eigenvalues -- -0.39727 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00171 0.01787 0.03447 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11650 0.12697 0.13545 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18330 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23227 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17308 -1.11264 -1.03895 -1.01203 -0.98353 1 1 C 1S 0.17503 -0.27793 0.00474 0.27673 -0.30048 2 1PX -0.01796 0.01225 -0.01516 -0.06708 -0.02345 3 1PY 0.08765 -0.09789 -0.02362 0.08476 -0.02187 4 1PZ -0.02626 0.03712 -0.06054 0.12414 0.02413 5 2 C 1S 0.22364 -0.33392 0.13865 -0.14196 -0.26734 6 1PX -0.06413 0.04642 -0.18662 -0.03298 -0.13112 7 1PY 0.07640 -0.04923 -0.00415 -0.08536 0.04334 8 1PZ 0.03645 -0.04563 -0.08122 0.13515 -0.07856 9 3 C 1S 0.17649 -0.24551 -0.24646 -0.37335 -0.20945 10 1PX -0.07437 0.05242 -0.06633 -0.10899 -0.06567 11 1PY -0.00765 0.03903 -0.10342 -0.02043 0.14315 12 1PZ 0.03174 -0.02200 -0.04872 0.09191 0.09298 13 4 C 1S 0.20716 -0.17585 -0.39819 -0.10726 0.30653 14 1PX -0.06390 -0.00104 -0.04200 -0.13476 -0.01827 15 1PY -0.05399 0.06567 -0.04450 -0.02543 0.15542 16 1PZ -0.01200 0.01200 -0.01085 0.10158 0.08489 17 5 C 1S 0.28105 -0.14183 -0.20747 0.26632 0.19907 18 1PX 0.00433 -0.07533 -0.09078 -0.02372 0.04839 19 1PY -0.04018 0.08354 -0.03710 -0.11083 0.09292 20 1PZ -0.09243 -0.01369 -0.00227 0.05631 -0.02591 21 6 C 1S 0.19220 -0.24177 -0.09629 0.42537 -0.11810 22 1PX 0.01438 -0.03868 -0.01881 0.01316 -0.04391 23 1PY 0.03314 0.01108 -0.05242 -0.00766 0.12815 24 1PZ -0.08732 0.08986 0.00064 -0.06071 0.04414 25 7 H 1S 0.01493 -0.03802 -0.05872 -0.14592 -0.11129 26 8 H 1S 0.04191 -0.08234 0.00575 0.09554 -0.12748 27 9 H 1S 0.05781 -0.11216 0.05470 -0.08317 -0.13198 28 10 C 1S 0.04777 -0.10521 -0.19794 -0.38425 -0.23500 29 1PX -0.03655 0.05633 0.05626 0.10657 0.06219 30 1PY -0.00329 0.01256 -0.02141 0.00555 0.05234 31 1PZ 0.01941 -0.03224 -0.05833 -0.06033 -0.01978 32 11 C 1S 0.06495 -0.06297 -0.30854 -0.12936 0.35028 33 1PX -0.02928 0.01281 0.04923 -0.01625 -0.06905 34 1PY -0.04187 0.04181 0.11175 0.04100 -0.07984 35 1PZ -0.00967 0.00957 0.02879 0.04079 -0.00370 36 12 H 1S 0.08807 -0.03185 -0.09519 0.10517 0.10484 37 13 H 1S 0.04966 -0.06928 -0.03821 0.16657 -0.03877 38 14 H 1S 0.01771 -0.02294 -0.11707 -0.07405 0.11969 39 15 S 1S 0.52348 0.27581 0.06828 0.03632 0.07415 40 1PX 0.16406 -0.03716 0.04474 0.00561 0.08452 41 1PY 0.11623 0.25321 -0.13548 0.00447 -0.14237 42 1PZ -0.07537 -0.14133 -0.08498 0.10372 0.03368 43 1D 0 -0.00735 -0.00601 -0.00679 0.00883 0.00352 44 1D+1 0.00541 -0.00445 -0.01425 0.01372 -0.00095 45 1D-1 -0.03219 -0.04494 0.01445 -0.00068 0.03591 46 1D+2 -0.03498 -0.04627 -0.00442 0.00587 0.01440 47 1D-2 -0.01184 0.00720 -0.01864 0.00317 -0.01015 48 16 O 1S 0.39570 0.50384 -0.06037 -0.05330 -0.24235 49 1PX 0.01801 -0.01518 0.00396 0.00007 0.02202 50 1PY -0.20259 -0.19140 -0.00570 0.01461 0.03578 51 1PZ 0.11888 0.11191 -0.02593 0.01018 -0.02481 52 17 O 1S 0.30118 -0.21518 0.60749 -0.26043 0.34481 53 1PX 0.03871 -0.12752 0.06875 -0.07620 -0.07525 54 1PY 0.09018 0.06124 0.01335 -0.00375 0.07345 55 1PZ 0.11832 -0.08186 0.09937 -0.00181 0.02977 56 18 H 1S 0.01418 -0.03213 -0.08935 -0.14872 -0.06581 57 19 H 1S 0.02280 -0.01766 -0.11005 -0.03085 0.14831 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79890 -0.78180 -0.71129 1 1 C 1S 0.24474 0.25751 0.20432 0.09817 0.25375 2 1PX 0.04537 -0.09321 0.03776 0.03858 0.04339 3 1PY -0.05188 -0.00904 -0.04210 -0.10092 -0.18140 4 1PZ -0.10938 0.22481 -0.01654 -0.16452 -0.06082 5 2 C 1S 0.29082 -0.27957 -0.07791 0.18782 -0.12151 6 1PX -0.05499 -0.08609 0.09403 0.02425 -0.15139 7 1PY -0.10883 -0.05140 0.04018 -0.19325 -0.17712 8 1PZ 0.03266 0.04375 0.22747 0.01298 0.11049 9 3 C 1S -0.13211 -0.09597 0.13896 -0.23070 -0.18985 10 1PX -0.15630 0.21668 -0.08183 0.10699 0.08186 11 1PY -0.04165 0.10702 0.06963 -0.15815 0.15103 12 1PZ 0.09448 -0.06576 0.12673 -0.15680 0.06406 13 4 C 1S 0.13928 -0.08698 0.10111 -0.23434 0.21440 14 1PX 0.10196 0.17564 0.08194 -0.05855 -0.15816 15 1PY 0.16726 0.16099 -0.08138 0.21378 -0.01277 16 1PZ 0.03930 0.00577 -0.14271 0.11794 0.08662 17 5 C 1S -0.25408 -0.25366 -0.25983 0.11384 0.14311 18 1PX 0.09724 -0.02527 0.00992 -0.20753 0.15353 19 1PY 0.07374 -0.09291 -0.00727 0.09478 0.20656 20 1PZ -0.00915 0.07597 -0.23577 -0.02919 -0.08234 21 6 C 1S -0.12166 0.29824 -0.19111 -0.15826 -0.23646 22 1PX 0.06796 0.02366 0.07420 -0.05040 0.09750 23 1PY -0.14723 -0.21911 -0.18180 0.02640 -0.05512 24 1PZ -0.03707 0.03160 -0.12967 -0.05564 -0.15015 25 7 H 1S -0.14980 0.11597 -0.12198 0.16325 0.13555 26 8 H 1S 0.13039 0.14181 0.11738 0.08667 0.22416 27 9 H 1S 0.14410 -0.12934 -0.11483 0.16649 -0.05012 28 10 C 1S -0.34302 0.26826 -0.15586 0.18053 0.19694 29 1PX 0.02575 0.05538 -0.06151 0.11028 0.19204 30 1PY 0.00345 0.04806 0.02954 -0.05125 0.06727 31 1PZ -0.01151 -0.00374 0.06916 -0.10077 -0.07626 32 11 C 1S 0.35739 0.25595 -0.04415 0.23131 -0.22788 33 1PX -0.01891 0.05849 0.02291 0.01628 -0.15171 34 1PY -0.02918 0.02653 -0.05061 0.15039 -0.18599 35 1PZ -0.00136 -0.01494 -0.05662 0.06236 -0.01116 36 12 H 1S -0.10475 -0.11209 -0.21340 0.12146 0.08071 37 13 H 1S -0.07002 0.16994 -0.15524 -0.09682 -0.21099 38 14 H 1S 0.14669 0.15820 -0.00977 0.13270 -0.20952 39 15 S 1S -0.21769 -0.00710 0.33583 0.32350 -0.13909 40 1PX -0.08136 -0.04384 0.06052 0.02792 0.02141 41 1PY 0.12329 -0.07309 -0.15251 -0.02175 0.03153 42 1PZ -0.08699 -0.13921 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9 H 1S 0.85104 28 10 C 1S 1.12112 29 1PX 1.03335 30 1PY 1.12312 31 1PZ 1.03431 32 11 C 1S 1.12039 33 1PX 1.10703 34 1PY 1.04185 35 1PZ 1.09076 36 12 H 1S 0.82107 37 13 H 1S 0.85033 38 14 H 1S 0.83724 39 15 S 1S 1.85368 40 1PX 1.03325 41 1PY 0.76861 42 1PZ 0.80302 43 1D 0 0.06482 44 1D+1 0.05186 45 1D-1 0.06985 46 1D+2 0.08282 47 1D-2 0.09463 48 16 O 1S 1.88308 49 1PX 1.73918 50 1PY 1.41174 51 1PZ 1.61880 52 17 O 1S 1.88031 53 1PX 1.42451 54 1PY 1.61835 55 1PZ 1.64922 56 18 H 1S 0.83928 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046993 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414626 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 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4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850328 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822541 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572393 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839280 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839186 Mulliken charges: 1 1 C -0.250174 2 C 0.156582 3 C -0.046993 4 C 0.087603 5 C -0.414626 6 C -0.095712 7 H 0.156924 8 H 0.164199 9 H 0.148960 10 C -0.311905 11 C -0.360028 12 H 0.178934 13 H 0.149672 14 H 0.162763 15 S 1.177459 16 O -0.652797 17 O -0.572393 18 H 0.160720 19 H 0.160814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085976 2 C 0.305542 3 C -0.046993 4 C 0.087603 5 C -0.235693 6 C 0.053960 10 C 0.005739 11 C -0.036451 15 S 1.177459 16 O -0.652797 17 O -0.572393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7625 Y= -1.5140 Z= 3.5030 Tot= 3.8916 N-N= 3.528252874185D+02 E-N=-6.337220207563D+02 KE=-3.453670983790D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173079 -0.998994 2 O 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-0.238038 43 V 0.188814 -0.256834 44 V 0.201547 -0.213421 45 V 0.202655 -0.185839 46 V 0.203839 -0.173749 47 V 0.204270 -0.194204 48 V 0.206954 -0.168943 49 V 0.209805 -0.164568 50 V 0.211839 -0.214786 51 V 0.213479 -0.223762 52 V 0.221156 -0.246260 53 V 0.223841 -0.241925 54 V 0.228184 -0.129173 55 V 0.232267 -0.122844 56 V 0.235154 -0.246297 57 V 0.267649 -0.036100 Total kinetic energy from orbitals=-3.453670983790D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|DT2315|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.2824999876,-1.4900551694,1.561 4429614|C,0.6372717627,-1.3417775883,0.0966195479|C,1.7056932209,-0.26 01079082,-0.0419270952|C,1.3353482046,0.9925820857,0.6629515734|C,-0.0 054375797,0.8907156395,1.3497524346|C,-0.0660409468,-0.3496448447,2.17 84255936|H,3.0619861656,-1.3840799098,-1.2406418433|H,0.3042106989,-2. 472031675,2.0091136817|H,0.8796186477,-2.2919938366,-0.4202254921|C,2. 8298013391,-0.45966165,-0.7305398619|C,2.0762235572,2.103123068,0.6925 685161|H,-0.2814427797,1.8098023829,1.8964233364|H,-0.375015591,-0.268 6678906,3.2133159858|H,3.0281611971,2.1971352126,0.1897229106|S,-1.215 1528089,0.5887361722,-0.0559797384|O,-0.9985183729,1.6402924741,-1.039 4999138|O,-0.5571391008,-0.8912880602,-0.5784749892|H,3.5987791635,0.2 927188635,-0.8462057326|H,1.7800610248,3.0057503443,1.206108835||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0323587|RMSD=8.446e-009|RMSF=3.900 e-005|Dipole=0.2469938,-0.3182176,1.477135|PG=C01 [X(C8H8O2S1)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:29:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2824999876,-1.4900551694,1.5614429614 C,0,0.6372717627,-1.3417775883,0.0966195479 C,0,1.7056932209,-0.2601079082,-0.0419270952 C,0,1.3353482046,0.9925820857,0.6629515734 C,0,-0.0054375797,0.8907156395,1.3497524346 C,0,-0.0660409468,-0.3496448447,2.1784255936 H,0,3.0619861656,-1.3840799098,-1.2406418433 H,0,0.3042106989,-2.472031675,2.0091136817 H,0,0.8796186477,-2.2919938366,-0.4202254921 C,0,2.8298013391,-0.45966165,-0.7305398619 C,0,2.0762235572,2.103123068,0.6925685161 H,0,-0.2814427797,1.8098023829,1.8964233364 H,0,-0.375015591,-0.2686678906,3.2133159858 H,0,3.0281611971,2.1971352126,0.1897229106 S,0,-1.2151528089,0.5887361722,-0.0559797384 O,0,-0.9985183729,1.6402924741,-1.0394999138 O,0,-0.5571391008,-0.8912880602,-0.5784749892 H,0,3.5987791635,0.2927188635,-0.8462057326 H,0,1.7800610248,3.0057503443,1.206108835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0794 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1085 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.879 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.456 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7019 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9686 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0451 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9684 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7288 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7251 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7959 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3324 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 108.3846 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.3131 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3484 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0643 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5871 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3726 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0282 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5959 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.156 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0122 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 104.019 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9855 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.809 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.0694 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1086 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2155 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6748 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5576 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.3894 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 113.049 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4192 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.6097 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9632 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.0669 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.9222 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.294 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 116.5872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.227 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -177.3457 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -63.5298 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.219 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 1.2083 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 115.0242 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0977 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.2924 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.4642 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.1457 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.4935 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 129.6343 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 179.8622 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.0101 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 65.2417 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -114.6305 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 59.7175 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -57.2673 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -178.9239 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.2125 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.1397 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9206 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.7272 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.4972 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) 179.7192 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.3576 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) -0.1355 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 49.9481 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 178.7304 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) -61.9081 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -130.6815 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -1.8993 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) 117.4623 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 0.5388 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,19) 179.4386 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -178.7501 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,19) 0.1496 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.7035 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 128.9332 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -178.9541 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 0.6827 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) 60.6398 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) -119.7234 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) -52.9212 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) 61.9099 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -168.6028 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) -53.7717 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) 68.4242 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) -176.7447 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) -3.5278 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) 107.8567 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282500 -1.490055 1.561443 2 6 0 0.637272 -1.341778 0.096620 3 6 0 1.705693 -0.260108 -0.041927 4 6 0 1.335348 0.992582 0.662952 5 6 0 -0.005438 0.890716 1.349752 6 6 0 -0.066041 -0.349645 2.178426 7 1 0 3.061986 -1.384080 -1.240642 8 1 0 0.304211 -2.472032 2.009114 9 1 0 0.879619 -2.291994 -0.420225 10 6 0 2.829801 -0.459662 -0.730540 11 6 0 2.076224 2.103123 0.692569 12 1 0 -0.281443 1.809802 1.896423 13 1 0 -0.375016 -0.268668 3.213316 14 1 0 3.028161 2.197135 0.189723 15 16 0 -1.215153 0.588736 -0.055980 16 8 0 -0.998518 1.640292 -1.039500 17 8 0 -0.557139 -0.891288 -0.578475 18 1 0 3.598779 0.292719 -0.846206 19 1 0 1.780061 3.005750 1.206109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.471648 1.526672 0.000000 4 C 2.842405 2.501455 1.484332 0.000000 5 C 2.407445 2.639592 2.487797 1.509894 0.000000 6 C 1.342641 2.410994 2.842011 2.462139 1.492939 7 H 3.948222 2.769350 2.130671 3.500496 4.614534 8 H 1.079425 2.246339 3.326188 3.857324 3.440742 9 H 2.219609 1.108500 2.225774 3.488467 3.747771 10 C 3.578217 2.503898 1.333277 2.506835 3.766924 11 C 4.108931 3.780619 2.502326 1.335318 2.497025 12 H 3.364417 3.743766 3.462722 2.191647 1.104422 13 H 2.157035 3.448201 3.863422 3.319707 2.225675 14 H 4.797462 4.271876 2.800112 2.130847 3.500732 15 S 3.029916 2.679859 3.041722 2.680487 1.879012 16 O 4.266730 3.585989 3.452453 2.960541 2.693808 17 O 2.375450 1.444061 2.409706 2.944761 2.682904 18 H 4.469090 3.511556 2.129849 2.809001 4.262653 19 H 4.751970 4.630112 3.496992 2.132050 2.771644 6 7 8 9 10 6 C 0.000000 7 H 4.748119 0.000000 8 H 2.161083 4.398849 0.000000 9 H 3.379346 2.502023 2.503038 0.000000 10 C 4.106104 1.081047 4.234849 2.693872 0.000000 11 C 3.579545 4.107264 5.079898 4.689054 3.026711 12 H 2.188409 5.587538 4.323169 4.851769 4.661678 13 H 1.083061 5.735405 2.601204 4.344028 5.085404 14 H 4.473825 3.856448 5.703614 5.014035 2.818652 15 S 2.682086 4.856886 3.992665 3.580412 4.232709 16 O 3.896718 5.067049 5.282268 4.401565 4.377362 17 O 2.852202 3.712058 3.152188 2.012782 3.417717 18 H 4.794990 1.804267 5.162449 3.775716 1.082027 19 H 3.951224 5.186572 5.729664 5.614433 4.106293 11 12 13 14 15 11 C 0.000000 12 H 2.663437 0.000000 13 H 4.241242 2.462316 0.000000 14 H 1.080684 3.743839 5.177249 0.000000 15 S 3.699574 2.484893 3.482710 4.544561 0.000000 16 O 3.559257 3.026975 4.703119 4.246788 1.456026 17 O 4.185290 3.673829 3.846882 4.794045 1.701897 18 H 2.821979 4.987953 5.708408 2.241775 4.887333 19 H 1.079894 2.481254 4.403981 1.801292 4.050448 16 17 18 19 16 O 0.000000 17 O 2.610797 0.000000 18 H 4.794628 4.329574 0.000000 19 H 3.824623 4.882023 3.857495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.142728 -1.910689 0.862284 2 6 0 0.461748 -1.403422 -0.528565 3 6 0 1.376794 -0.187241 -0.408878 4 6 0 0.850668 0.823490 0.542362 5 6 0 -0.458766 0.400790 1.164041 6 6 0 -0.347751 -0.986684 1.703907 7 1 0 2.858811 -0.837509 -1.794712 8 1 0 0.297836 -2.954866 1.087662 9 1 0 0.822759 -2.179010 -1.233480 10 6 0 2.511218 -0.084088 -1.101749 11 6 0 1.438736 1.988331 0.825904 12 1 0 -0.848765 1.135399 1.890677 13 1 0 -0.655466 -1.173006 2.725483 14 1 0 2.365416 2.312723 0.374340 15 16 0 -1.630537 0.255085 -0.297605 16 8 0 -1.563357 1.513861 -1.026291 17 8 0 -0.787642 -0.977485 -1.114153 18 1 0 3.173113 0.769412 -1.036819 19 1 0 1.030633 2.711560 1.516241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577650 1.1200086 0.9687801 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.269717602372 -3.610679179688 1.629481262905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.872577372063 -2.652082324988 -0.998843785836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.601763158650 -0.353834117342 -0.772667545603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.607530288207 1.556170174268 1.024915058026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.866942436679 0.757384164592 2.199718572103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.657153299399 -1.864562905360 3.219918304773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.402370437971 -1.582662174591 -3.391514663121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.562829368829 -5.583886772385 2.055383949074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.554788625271 -4.117733076897 -2.330939582138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.745514152623 -0.158902950086 -2.082003051636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 2.718816750269 3.757401072987 1.560732580737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.603933538278 2.145593232989 3.572861062442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.238651186819 -2.216660661423 5.150415767368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.469989324670 4.370413668583 0.707400523176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.081269176296 0.482041605901 -0.562391199965 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.954316703496 2.860782565228 -1.939409243019 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.488427894635 -1.847179572614 -2.105444735401 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.996314088377 1.453977286349 -1.959304022790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.947614957125 5.124105255744 2.865279619979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8252874185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.323587162957E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.51D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.93D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.79D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17308 -1.11264 -1.03895 -1.01203 -0.98353 Alpha occ. eigenvalues -- -0.90312 -0.86575 -0.79890 -0.78180 -0.71129 Alpha occ. eigenvalues -- -0.64590 -0.63749 -0.61303 -0.59767 -0.55693 Alpha occ. eigenvalues -- -0.54780 -0.52786 -0.51912 -0.50482 -0.49424 Alpha occ. eigenvalues -- -0.47266 -0.46709 -0.45291 -0.43334 -0.40923 Alpha occ. eigenvalues -- -0.39727 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00171 0.01787 0.03447 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11650 0.12697 0.13545 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18330 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23227 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17308 -1.11264 -1.03895 -1.01203 -0.98353 1 1 C 1S 0.17503 -0.27793 0.00474 0.27673 -0.30048 2 1PX -0.01796 0.01225 -0.01516 -0.06708 -0.02345 3 1PY 0.08765 -0.09789 -0.02362 0.08476 -0.02187 4 1PZ -0.02626 0.03712 -0.06054 0.12414 0.02413 5 2 C 1S 0.22364 -0.33392 0.13865 -0.14196 -0.26734 6 1PX -0.06413 0.04642 -0.18662 -0.03298 -0.13112 7 1PY 0.07640 -0.04923 -0.00415 -0.08536 0.04334 8 1PZ 0.03645 -0.04563 -0.08122 0.13515 -0.07856 9 3 C 1S 0.17649 -0.24551 -0.24646 -0.37335 -0.20945 10 1PX -0.07437 0.05242 -0.06633 -0.10899 -0.06567 11 1PY -0.00765 0.03903 -0.10342 -0.02043 0.14315 12 1PZ 0.03174 -0.02200 -0.04872 0.09191 0.09298 13 4 C 1S 0.20716 -0.17585 -0.39819 -0.10726 0.30653 14 1PX -0.06390 -0.00104 -0.04200 -0.13476 -0.01827 15 1PY -0.05399 0.06567 -0.04450 -0.02543 0.15542 16 1PZ -0.01200 0.01200 -0.01085 0.10158 0.08489 17 5 C 1S 0.28105 -0.14183 -0.20747 0.26632 0.19907 18 1PX 0.00433 -0.07533 -0.09078 -0.02372 0.04839 19 1PY -0.04018 0.08354 -0.03710 -0.11083 0.09292 20 1PZ -0.09243 -0.01369 -0.00227 0.05631 -0.02591 21 6 C 1S 0.19220 -0.24177 -0.09629 0.42537 -0.11810 22 1PX 0.01438 -0.03868 -0.01881 0.01316 -0.04391 23 1PY 0.03314 0.01108 -0.05242 -0.00766 0.12815 24 1PZ -0.08732 0.08986 0.00064 -0.06071 0.04414 25 7 H 1S 0.01493 -0.03802 -0.05872 -0.14592 -0.11129 26 8 H 1S 0.04191 -0.08234 0.00575 0.09554 -0.12748 27 9 H 1S 0.05781 -0.11216 0.05470 -0.08317 -0.13198 28 10 C 1S 0.04777 -0.10521 -0.19794 -0.38425 -0.23500 29 1PX -0.03655 0.05633 0.05626 0.10657 0.06219 30 1PY -0.00329 0.01256 -0.02141 0.00555 0.05234 31 1PZ 0.01941 -0.03224 -0.05833 -0.06033 -0.01978 32 11 C 1S 0.06495 -0.06297 -0.30854 -0.12936 0.35028 33 1PX -0.02928 0.01281 0.04923 -0.01625 -0.06905 34 1PY -0.04187 0.04181 0.11175 0.04100 -0.07984 35 1PZ -0.00967 0.00957 0.02879 0.04079 -0.00370 36 12 H 1S 0.08807 -0.03185 -0.09519 0.10517 0.10484 37 13 H 1S 0.04966 -0.06928 -0.03821 0.16657 -0.03877 38 14 H 1S 0.01771 -0.02294 -0.11707 -0.07405 0.11969 39 15 S 1S 0.52348 0.27581 0.06828 0.03632 0.07415 40 1PX 0.16406 -0.03716 0.04474 0.00561 0.08452 41 1PY 0.11623 0.25321 -0.13548 0.00447 -0.14237 42 1PZ -0.07537 -0.14133 -0.08498 0.10372 0.03368 43 1D 0 -0.00735 -0.00601 -0.00679 0.00883 0.00352 44 1D+1 0.00541 -0.00445 -0.01425 0.01372 -0.00095 45 1D-1 -0.03219 -0.04494 0.01445 -0.00068 0.03591 46 1D+2 -0.03498 -0.04627 -0.00442 0.00587 0.01440 47 1D-2 -0.01184 0.00720 -0.01864 0.00317 -0.01015 48 16 O 1S 0.39570 0.50384 -0.06037 -0.05330 -0.24235 49 1PX 0.01801 -0.01518 0.00396 0.00007 0.02202 50 1PY -0.20259 -0.19140 -0.00570 0.01461 0.03578 51 1PZ 0.11888 0.11191 -0.02593 0.01018 -0.02481 52 17 O 1S 0.30118 -0.21518 0.60749 -0.26043 0.34481 53 1PX 0.03871 -0.12752 0.06875 -0.07620 -0.07525 54 1PY 0.09018 0.06124 0.01335 -0.00375 0.07345 55 1PZ 0.11832 -0.08186 0.09937 -0.00181 0.02977 56 18 H 1S 0.01418 -0.03213 -0.08935 -0.14872 -0.06581 57 19 H 1S 0.02280 -0.01766 -0.11005 -0.03085 0.14831 6 7 8 9 10 O O O O O Eigenvalues -- -0.90312 -0.86575 -0.79890 -0.78180 -0.71129 1 1 C 1S 0.24474 0.25751 0.20432 0.09817 0.25375 2 1PX 0.04537 -0.09321 0.03776 0.03858 0.04339 3 1PY -0.05188 -0.00904 -0.04210 -0.10092 -0.18140 4 1PZ -0.10938 0.22481 -0.01654 -0.16452 -0.06082 5 2 C 1S 0.29082 -0.27957 -0.07791 0.18782 -0.12151 6 1PX -0.05499 -0.08609 0.09403 0.02425 -0.15139 7 1PY -0.10883 -0.05140 0.04018 -0.19325 -0.17712 8 1PZ 0.03266 0.04375 0.22747 0.01298 0.11049 9 3 C 1S -0.13211 -0.09597 0.13896 -0.23070 -0.18985 10 1PX -0.15630 0.21668 -0.08183 0.10699 0.08186 11 1PY -0.04165 0.10702 0.06963 -0.15815 0.15103 12 1PZ 0.09448 -0.06576 0.12673 -0.15680 0.06406 13 4 C 1S 0.13928 -0.08698 0.10111 -0.23434 0.21440 14 1PX 0.10196 0.17564 0.08194 -0.05855 -0.15816 15 1PY 0.16726 0.16099 -0.08138 0.21378 -0.01277 16 1PZ 0.03930 0.00577 -0.14271 0.11794 0.08662 17 5 C 1S -0.25408 -0.25366 -0.25983 0.11384 0.14311 18 1PX 0.09724 -0.02527 0.00992 -0.20753 0.15353 19 1PY 0.07374 -0.09291 -0.00727 0.09478 0.20656 20 1PZ -0.00915 0.07597 -0.23577 -0.02919 -0.08234 21 6 C 1S -0.12166 0.29824 -0.19111 -0.15826 -0.23646 22 1PX 0.06796 0.02366 0.07420 -0.05040 0.09750 23 1PY -0.14723 -0.21911 -0.18180 0.02640 -0.05512 24 1PZ -0.03707 0.03160 -0.12967 -0.05564 -0.15015 25 7 H 1S -0.14980 0.11597 -0.12198 0.16325 0.13555 26 8 H 1S 0.13039 0.14181 0.11738 0.08667 0.22416 27 9 H 1S 0.14410 -0.12934 -0.11483 0.16649 -0.05012 28 10 C 1S -0.34302 0.26826 -0.15586 0.18053 0.19694 29 1PX 0.02575 0.05538 -0.06151 0.11028 0.19204 30 1PY 0.00345 0.04806 0.02954 -0.05125 0.06727 31 1PZ -0.01151 -0.00374 0.06916 -0.10077 -0.07626 32 11 C 1S 0.35739 0.25595 -0.04415 0.23131 -0.22788 33 1PX -0.01891 0.05849 0.02291 0.01628 -0.15171 34 1PY -0.02918 0.02653 -0.05061 0.15039 -0.18599 35 1PZ -0.00136 -0.01494 -0.05662 0.06236 -0.01116 36 12 H 1S -0.10475 -0.11209 -0.21340 0.12146 0.08071 37 13 H 1S -0.07002 0.16994 -0.15524 -0.09682 -0.21099 38 14 H 1S 0.14669 0.15820 -0.00977 0.13270 -0.20952 39 15 S 1S -0.21769 -0.00710 0.33583 0.32350 -0.13909 40 1PX -0.08136 -0.04384 0.06052 0.02792 0.02141 41 1PY 0.12329 -0.07309 -0.15251 -0.02175 0.03153 42 1PZ -0.08699 -0.13921 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9 H 1S 0.85104 28 10 C 1S 1.12112 29 1PX 1.03335 30 1PY 1.12312 31 1PZ 1.03431 32 11 C 1S 1.12039 33 1PX 1.10703 34 1PY 1.04185 35 1PZ 1.09076 36 12 H 1S 0.82107 37 13 H 1S 0.85033 38 14 H 1S 0.83724 39 15 S 1S 1.85368 40 1PX 1.03325 41 1PY 0.76861 42 1PZ 0.80302 43 1D 0 0.06482 44 1D+1 0.05186 45 1D-1 0.06985 46 1D+2 0.08282 47 1D-2 0.09463 48 16 O 1S 1.88308 49 1PX 1.73918 50 1PY 1.41174 51 1PZ 1.61880 52 17 O 1S 1.88031 53 1PX 1.42451 54 1PY 1.61835 55 1PZ 1.64922 56 18 H 1S 0.83928 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046993 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414626 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835801 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311905 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850328 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822541 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572393 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839280 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839186 Mulliken charges: 1 1 C -0.250174 2 C 0.156582 3 C -0.046993 4 C 0.087603 5 C -0.414626 6 C -0.095712 7 H 0.156924 8 H 0.164199 9 H 0.148960 10 C -0.311905 11 C -0.360028 12 H 0.178934 13 H 0.149672 14 H 0.162763 15 S 1.177459 16 O -0.652797 17 O -0.572393 18 H 0.160720 19 H 0.160814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085976 2 C 0.305542 3 C -0.046993 4 C 0.087603 5 C -0.235693 6 C 0.053960 10 C 0.005739 11 C -0.036451 15 S 1.177459 16 O -0.652797 17 O -0.572393 APT charges: 1 1 C -0.365517 2 C 0.368540 3 C -0.046489 4 C 0.177573 5 C -0.547306 6 C -0.051665 7 H 0.202130 8 H 0.202667 9 H 0.104710 10 C -0.393591 11 C -0.468626 12 H 0.170850 13 H 0.173200 14 H 0.175451 15 S 1.409704 16 O -0.714854 17 O -0.772844 18 H 0.170148 19 H 0.205928 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162850 2 C 0.473249 3 C -0.046489 4 C 0.177573 5 C -0.376456 6 C 0.121535 10 C -0.021314 11 C -0.087247 15 S 1.409704 16 O -0.714854 17 O -0.772844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7625 Y= -1.5140 Z= 3.5030 Tot= 3.8916 N-N= 3.528252874185D+02 E-N=-6.337220207672D+02 KE=-3.453670984157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173079 -0.998994 2 O -1.112641 -0.981302 3 O -1.038955 -0.956335 4 O -1.012034 -1.000921 5 O -0.983528 -0.946129 6 O -0.903116 -0.878539 7 O -0.865754 -0.847387 8 O -0.798897 -0.728275 9 O -0.781799 -0.749519 10 O -0.711292 -0.715788 11 O -0.645895 -0.621704 12 O -0.637491 -0.551100 13 O -0.613033 -0.595373 14 O -0.597672 -0.544836 15 O -0.556931 -0.514899 16 O -0.547800 -0.455830 17 O -0.527859 -0.491519 18 O -0.519116 -0.510250 19 O -0.504816 -0.471621 20 O -0.494242 -0.420940 21 O -0.472662 -0.400798 22 O -0.467092 -0.398161 23 O -0.452906 -0.421623 24 O -0.433339 -0.421743 25 O -0.409225 -0.345599 26 O -0.397272 -0.289668 27 O -0.387883 -0.366437 28 O -0.360100 -0.364131 29 O -0.321851 -0.278935 30 V -0.008866 -0.213001 31 V -0.001712 -0.250315 32 V 0.017871 -0.189954 33 V 0.034472 -0.194944 34 V 0.041639 -0.142542 35 V 0.063333 -0.236764 36 V 0.113737 -0.216520 37 V 0.116505 -0.147330 38 V 0.126971 -0.230002 39 V 0.135450 -0.201798 40 V 0.136034 -0.215713 41 V 0.148326 -0.241134 42 V 0.183304 -0.238038 43 V 0.188814 -0.256834 44 V 0.201547 -0.213421 45 V 0.202655 -0.185839 46 V 0.203839 -0.173749 47 V 0.204270 -0.194204 48 V 0.206954 -0.168943 49 V 0.209805 -0.164568 50 V 0.211839 -0.214786 51 V 0.213479 -0.223762 52 V 0.221156 -0.246260 53 V 0.223841 -0.241925 54 V 0.228184 -0.129173 55 V 0.232267 -0.122844 56 V 0.235154 -0.246297 57 V 0.267649 -0.036100 Total kinetic energy from orbitals=-3.453670984157D+01 Exact polarizability: 89.244 -7.543 110.057 -9.839 12.771 79.738 Approx polarizability: 63.320 -7.887 92.913 -10.007 9.826 63.824 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0572 -2.2913 -0.2002 0.0183 0.0919 1.2244 Low frequencies --- 55.5624 111.1711 177.5643 Diagonal vibrational polarizability: 31.2178316 11.5931272 24.3960183 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.5623 111.1711 177.5643 Red. masses -- 4.0844 6.3252 5.3416 Frc consts -- 0.0074 0.0461 0.0992 IR Inten -- 0.3166 4.3213 4.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 6 -0.01 0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 -0.01 0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 0.04 -0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 6 6 0.03 -0.04 -0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 0.24 -0.21 0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 8 1 -0.04 -0.04 -0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 9 1 -0.04 0.03 -0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 10 6 0.19 -0.16 0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 11 6 -0.11 0.10 -0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.07 -0.04 0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 13 1 0.06 -0.06 -0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 14 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 15 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 16 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 17 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 18 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 19 1 -0.16 0.15 -0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 4 5 6 A A A Frequencies -- 226.4882 293.3529 302.7063 Red. masses -- 7.0938 6.4282 3.2754 Frc consts -- 0.2144 0.3259 0.1768 IR Inten -- 14.6292 5.3001 5.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 2 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 3 6 0.04 0.00 0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 4 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 5 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 6 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 7 1 -0.10 0.15 -0.14 -0.13 -0.16 -0.15 0.27 0.38 0.03 8 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 0.00 -0.05 0.01 9 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 10 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 11 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 12 1 0.17 -0.03 0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 13 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.13 14 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 15 16 0.04 0.02 0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 16 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 -0.07 0.04 -0.01 17 8 0.07 0.15 -0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 18 1 -0.05 0.09 -0.03 0.04 -0.14 -0.26 -0.10 0.35 0.25 19 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4826 363.7100 392.4113 Red. masses -- 3.5129 6.8691 2.6573 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.9083 35.0298 2.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 -0.16 -0.11 -0.09 0.13 0.00 -0.02 2 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 3 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 4 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 5 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 6 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 7 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.00 8 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 9 1 -0.09 -0.08 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 10 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 11 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 -0.11 -0.07 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 13 1 0.60 0.06 0.26 0.20 -0.01 0.01 -0.18 -0.18 -0.10 14 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 15 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 16 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 17 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 18 1 -0.20 0.18 0.20 -0.01 -0.10 0.14 0.10 -0.27 -0.14 19 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4388 470.6074 512.3308 Red. masses -- 3.3234 2.9849 3.6093 Frc consts -- 0.3885 0.3895 0.5582 IR Inten -- 12.1717 7.9631 10.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 2 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 4 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 6 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.23 0.23 -0.39 -0.19 0.27 -0.37 0.02 0.01 -0.14 8 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 9 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 10 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 11 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.06 -0.03 12 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 13 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 14 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 15 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 16 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 17 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 18 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 19 1 -0.29 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0299 614.5641 618.2412 Red. masses -- 2.7424 1.8387 1.2972 Frc consts -- 0.5104 0.4092 0.2921 IR Inten -- 9.0113 6.2364 5.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 2 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 3 6 -0.05 -0.04 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 4 6 0.16 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 5 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 6 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 7 1 0.12 0.08 0.07 0.03 0.01 0.00 0.34 -0.29 0.47 8 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.10 0.07 -0.03 9 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 10 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 11 6 0.06 0.12 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 12 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 0.02 0.02 13 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.01 -0.05 0.01 14 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 15 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 16 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 18 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 19 1 0.16 -0.16 0.39 -0.28 0.29 -0.46 -0.07 0.05 -0.09 16 17 18 A A A Frequencies -- 630.6170 698.1487 751.2666 Red. masses -- 6.4435 3.5350 4.7957 Frc consts -- 1.5097 1.0152 1.5948 IR Inten -- 59.8109 47.4739 3.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 6 0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 4 6 0.00 -0.02 0.06 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 0.05 0.01 0.15 6 6 0.02 -0.02 0.05 0.04 0.03 0.00 -0.01 -0.03 0.06 7 1 -0.05 -0.09 0.00 0.05 0.03 0.02 -0.20 0.22 -0.37 8 1 -0.07 -0.02 -0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 9 1 0.47 -0.05 0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 10 6 0.06 0.01 -0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 -0.04 -0.06 0.00 0.30 0.07 0.34 0.16 -0.04 0.23 13 1 0.25 0.07 0.13 -0.34 -0.26 -0.16 -0.25 -0.22 -0.05 14 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 0.03 0.02 0.07 15 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 16 8 -0.01 0.09 -0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 17 8 0.10 -0.37 -0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 18 1 0.12 -0.03 -0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 19 1 0.24 -0.05 0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 20 21 A A A Frequencies -- 821.3440 837.5466 864.4746 Red. masses -- 2.3148 3.9254 1.8665 Frc consts -- 0.9201 1.6224 0.8218 IR Inten -- 14.0946 3.1012 15.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.07 0.08 0.14 -0.02 -0.14 -0.06 0.09 0.04 0.03 6 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 7 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 8 1 0.51 0.06 0.33 0.35 0.25 -0.13 0.51 0.08 0.08 9 1 -0.12 -0.14 0.01 0.05 -0.11 -0.12 0.19 0.18 0.05 10 6 0.12 0.00 -0.08 -0.08 -0.05 0.02 -0.05 0.03 0.06 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 13 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 14 1 0.05 -0.03 -0.01 0.08 0.25 0.14 -0.02 0.13 0.12 15 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 18 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 19 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.26 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0427 948.8237 966.8484 Red. masses -- 1.7889 1.5848 1.5874 Frc consts -- 0.9156 0.8406 0.8743 IR Inten -- 7.2954 9.8321 3.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 6 -0.03 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 6 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 8 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 9 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 10 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 13 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 14 1 0.00 0.18 0.08 0.04 0.52 0.26 -0.01 -0.19 -0.09 15 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 18 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 19 1 -0.11 -0.10 0.02 -0.36 -0.33 0.06 0.14 0.13 -0.02 25 26 27 A A A Frequencies -- 1029.6197 1035.8701 1041.9560 Red. masses -- 1.3841 3.1462 1.4142 Frc consts -- 0.8645 1.9890 0.9046 IR Inten -- 14.8999 67.0427 132.3631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 -0.01 -0.02 0.01 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 0.06 -0.01 -0.01 3 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 0.02 -0.01 0.04 4 6 -0.03 0.02 -0.04 -0.02 0.00 0.02 0.00 -0.01 0.01 5 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.01 7 1 0.10 -0.07 0.13 0.00 0.26 -0.33 0.37 -0.26 0.45 8 1 0.01 0.01 0.04 0.08 0.11 0.44 0.01 0.01 0.12 9 1 0.03 0.01 0.00 0.45 0.13 -0.01 0.10 0.11 -0.11 10 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 -0.08 0.05 -0.12 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 -0.02 0.02 -0.04 12 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 -0.06 0.03 -0.06 13 1 -0.01 0.00 0.00 0.09 0.04 0.03 0.02 0.05 0.03 14 1 -0.34 0.30 -0.49 0.03 0.05 0.08 0.10 -0.07 0.16 15 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 -0.04 0.01 -0.02 18 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 0.28 -0.27 0.52 19 1 -0.34 0.28 -0.50 -0.08 -0.10 0.02 0.08 -0.11 0.15 28 29 30 A A A Frequencies -- 1060.7899 1073.8117 1091.7130 Red. masses -- 2.0748 2.3489 1.9568 Frc consts -- 1.3756 1.5958 1.3741 IR Inten -- 9.7223 139.4954 117.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 2 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 5 6 -0.01 -0.09 -0.03 -0.02 -0.05 -0.02 0.06 0.06 0.04 6 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 7 1 -0.01 -0.08 0.10 0.10 0.09 -0.08 -0.05 -0.01 -0.01 8 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 9 1 -0.02 -0.44 0.60 0.10 0.27 -0.33 0.11 0.02 0.03 10 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.05 -0.35 0.28 0.23 -0.34 0.42 -0.45 0.43 -0.64 13 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 14 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 16 8 0.00 -0.10 0.06 -0.01 -0.17 0.10 0.00 -0.15 0.09 17 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 19 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.3904 1145.9231 1195.5296 Red. masses -- 1.7410 1.1683 1.4730 Frc consts -- 1.2830 0.9039 1.2405 IR Inten -- 52.5384 3.5747 6.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.00 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.02 0.00 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.09 0.06 8 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.02 -0.01 -0.09 9 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.69 0.31 0.04 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.03 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.33 -0.32 0.19 13 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 14 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 15 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 18 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 19 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 34 35 36 A A A Frequencies -- 1198.7548 1225.2927 1257.9614 Red. masses -- 1.4867 2.2690 1.8281 Frc consts -- 1.2587 2.0071 1.7045 IR Inten -- 19.9608 13.9203 41.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 4 6 -0.04 0.01 0.02 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 6 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 7 1 0.14 0.06 -0.03 -0.23 -0.14 0.08 0.06 0.04 -0.01 8 1 -0.11 -0.01 0.15 -0.12 0.03 0.54 0.01 -0.02 -0.02 9 1 0.63 -0.28 0.57 -0.33 -0.45 0.35 0.01 -0.05 0.01 10 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.12 0.21 -0.15 -0.06 0.02 -0.01 -0.27 -0.47 0.34 13 1 -0.03 0.03 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 14 1 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 18 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 19 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.2988 1312.7378 1330.4688 Red. masses -- 2.2575 2.4205 1.1565 Frc consts -- 2.2870 2.4576 1.2062 IR Inten -- 16.4297 0.2155 18.1535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 3 6 0.00 0.00 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 5 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 6 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 7 1 0.03 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 8 1 0.22 -0.13 -0.59 0.05 -0.05 -0.19 0.00 0.00 0.00 9 1 0.04 -0.01 -0.02 -0.13 -0.15 0.02 -0.06 -0.04 0.02 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 12 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 13 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 -0.01 0.03 0.00 14 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 19 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8371 1736.9884 1790.8775 Red. masses -- 1.4503 8.5766 9.7432 Frc consts -- 1.5592 15.2461 18.4112 IR Inten -- 40.2461 6.4306 6.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.10 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.02 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 10 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.12 11 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 12 1 -0.14 -0.11 0.06 0.02 0.16 -0.17 0.09 0.07 -0.03 13 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 14 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.08 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.22 -0.20 -0.26 0.00 0.00 0.00 0.08 0.11 0.01 19 1 0.43 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.6365 2705.2090 2720.4318 Red. masses -- 9.9209 1.0676 1.0706 Frc consts -- 19.0151 4.6031 4.6682 IR Inten -- 0.4881 55.7120 38.8132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.01 -0.03 -0.03 10 6 -0.43 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 14 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.07 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.03 0.00 19 1 0.01 -0.10 -0.06 0.00 0.00 0.00 0.07 -0.16 -0.14 46 47 48 A A A Frequencies -- 2723.7537 2729.3891 2757.8687 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7834 4.7985 4.8052 IR Inten -- 79.3329 76.4509 100.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.25 -0.43 -0.43 -0.05 0.08 0.08 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.44 -0.09 9 1 0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 10 6 0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 0.03 -0.06 -0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 13 1 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 14 1 0.10 0.04 -0.05 0.59 0.25 -0.27 -0.02 -0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.47 -0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 19 1 0.03 -0.07 -0.06 0.20 -0.45 -0.39 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0792 2781.0730 2789.7275 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9019 4.8096 4.8370 IR Inten -- 157.4536 169.6503 124.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 8 1 -0.13 0.85 -0.18 -0.01 0.06 -0.01 0.01 -0.07 0.01 9 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 12 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 13 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 14 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 19 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.200021611.363641862.90074 X 0.99518 0.07460 -0.06367 Y -0.07131 0.99607 0.05251 Z 0.06734 -0.04771 0.99659 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06516 0.05375 0.04649 Rotational constants (GHZ): 1.35776 1.12001 0.96878 Zero-point vibrational energy 353112.3 (Joules/Mol) 84.39586 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.94 159.95 255.48 325.87 422.07 (Kelvin) 435.53 497.07 523.30 564.59 640.89 677.10 737.13 808.63 884.22 889.51 907.32 1004.48 1080.90 1181.73 1205.04 1243.78 1341.00 1365.14 1391.08 1481.39 1490.38 1499.14 1526.24 1544.97 1570.73 1609.11 1648.73 1720.10 1724.74 1762.92 1809.92 1886.66 1888.73 1914.25 1943.55 2499.14 2576.67 2595.03 3892.19 3914.09 3918.87 3926.98 3967.95 3989.84 4001.34 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.013 24.452 Vibration 1 0.596 1.975 4.609 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.584 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144055D-45 -45.841473 -105.553891 Total V=0 0.104966D+17 16.021048 36.889826 Vib (Bot) 0.235332D-59 -59.628320 -137.299281 Vib (Bot) 1 0.371845D+01 0.570362 1.313306 Vib (Bot) 2 0.184185D+01 0.265254 0.610771 Vib (Bot) 3 0.113209D+01 0.053880 0.124064 Vib (Bot) 4 0.870946D+00 -0.060009 -0.138175 Vib (Bot) 5 0.650691D+00 -0.186625 -0.429720 Vib (Bot) 6 0.627295D+00 -0.202528 -0.466339 Vib (Bot) 7 0.535593D+00 -0.271165 -0.624381 Vib (Bot) 8 0.502698D+00 -0.298693 -0.687765 Vib (Bot) 9 0.456717D+00 -0.340353 -0.783692 Vib (Bot) 10 0.386407D+00 -0.412955 -0.950865 Vib (Bot) 11 0.358235D+00 -0.445832 -1.026567 Vib (Bot) 12 0.317268D+00 -0.498574 -1.148010 Vib (Bot) 13 0.275991D+00 -0.559105 -1.287388 Vib (Bot) 14 0.239322D+00 -0.621017 -1.429944 Vib (Bot) 15 0.236982D+00 -0.625284 -1.439771 Vib (V=0) 0.171475D+03 2.234201 5.144437 Vib (V=0) 1 0.425191D+01 0.628584 1.447369 Vib (V=0) 2 0.240851D+01 0.381749 0.879008 Vib (V=0) 3 0.173759D+01 0.239947 0.552498 Vib (V=0) 4 0.150426D+01 0.177324 0.408304 Vib (V=0) 5 0.132061D+01 0.120774 0.278093 Vib (V=0) 6 0.130218D+01 0.114672 0.264043 Vib (V=0) 7 0.123271D+01 0.090860 0.209213 Vib (V=0) 8 0.120902D+01 0.082432 0.189808 Vib (V=0) 9 0.117719D+01 0.070848 0.163133 Vib (V=0) 10 0.113191D+01 0.053812 0.123906 Vib (V=0) 11 0.111509D+01 0.047309 0.108933 Vib (V=0) 12 0.109216D+01 0.038288 0.088161 Vib (V=0) 13 0.107111D+01 0.029836 0.068699 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105332D+01 0.022559 0.051945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715045D+06 5.854333 13.480100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013562 0.000009499 -0.000002861 2 6 0.000018987 -0.000061501 -0.000009183 3 6 -0.000063164 0.000011647 0.000039938 4 6 0.000030333 0.000053911 0.000013525 5 6 0.000016626 -0.000082950 0.000029684 6 6 0.000003605 0.000059931 0.000024257 7 1 0.000006774 -0.000002161 -0.000000719 8 1 -0.000004273 -0.000028730 -0.000022085 9 1 -0.000006286 0.000035014 0.000028463 10 6 0.000021446 -0.000008963 -0.000056198 11 6 -0.000007281 0.000000823 -0.000012579 12 1 -0.000007971 0.000023607 0.000024892 13 1 0.000007878 0.000011125 -0.000003545 14 1 0.000001134 -0.000001080 0.000003958 15 16 -0.000031489 0.000141662 -0.000094376 16 8 -0.000011649 -0.000076874 0.000075222 17 8 0.000028297 -0.000082335 -0.000045093 18 1 0.000009574 -0.000000637 0.000004426 19 1 0.000001022 -0.000001988 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141662 RMS 0.000039001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108064 RMS 0.000018897 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00756 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02263 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05619 0.05754 0.08012 0.08482 0.08546 Eigenvalues --- 0.08717 0.09497 0.09669 0.09931 0.10451 Eigenvalues --- 0.10644 0.10689 0.13704 0.14379 0.15117 Eigenvalues --- 0.15567 0.16570 0.20025 0.25076 0.25908 Eigenvalues --- 0.26108 0.26827 0.26915 0.27071 0.27925 Eigenvalues --- 0.28085 0.28593 0.30250 0.32566 0.34540 Eigenvalues --- 0.36380 0.43386 0.48671 0.64551 0.77299 Eigenvalues --- 0.78158 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00125020 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00000 0.00000 -0.00001 -0.00001 2.86189 R2 2.53722 0.00004 0.00000 0.00002 0.00002 2.53725 R3 2.03982 0.00002 0.00000 0.00007 0.00007 2.03988 R4 2.88499 0.00001 0.00000 0.00005 0.00005 2.88504 R5 2.09476 -0.00004 0.00000 -0.00017 -0.00017 2.09459 R6 2.72888 0.00000 0.00000 0.00004 0.00004 2.72892 R7 2.80498 0.00002 0.00000 0.00004 0.00004 2.80502 R8 2.51953 0.00006 0.00000 0.00009 0.00009 2.51962 R9 2.85329 0.00002 0.00000 0.00001 0.00001 2.85330 R10 2.52339 0.00000 0.00000 -0.00003 -0.00003 2.52336 R11 2.82125 -0.00003 0.00000 -0.00016 -0.00016 2.82109 R12 2.08706 0.00003 0.00000 0.00013 0.00013 2.08719 R13 3.55082 0.00004 0.00000 0.00034 0.00034 3.55116 R14 2.04669 0.00000 0.00000 -0.00002 -0.00002 2.04666 R15 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 R16 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04070 0.00000 0.00000 -0.00001 -0.00001 2.04070 R19 2.75149 -0.00011 0.00000 -0.00024 -0.00024 2.75125 R20 3.21612 0.00007 0.00000 0.00044 0.00044 3.21656 A1 2.00658 0.00001 0.00000 0.00012 0.00012 2.00670 A2 2.07773 -0.00003 0.00000 -0.00036 -0.00036 2.07737 A3 2.19856 0.00003 0.00000 0.00024 0.00024 2.19880 A4 1.89768 0.00000 0.00000 0.00041 0.00041 1.89809 A5 2.00233 0.00000 0.00000 -0.00017 -0.00017 2.00216 A6 1.86394 0.00001 0.00000 -0.00005 -0.00005 1.86389 A7 1.99548 0.00001 0.00000 -0.00006 -0.00006 1.99541 A8 1.89167 -0.00001 0.00000 -0.00034 -0.00034 1.89132 A9 1.80315 -0.00001 0.00000 0.00017 0.00017 1.80332 A10 1.96085 0.00002 0.00000 0.00021 0.00021 1.96106 A11 2.13042 -0.00002 0.00000 -0.00017 -0.00017 2.13025 A12 2.19191 0.00000 0.00000 -0.00004 -0.00004 2.19187 A13 1.96127 -0.00002 0.00000 -0.00023 -0.00023 1.96104 A14 2.18215 0.00001 0.00000 0.00011 0.00011 2.18226 A15 2.13970 0.00001 0.00000 0.00012 0.00013 2.13983 A16 1.92259 0.00001 0.00000 -0.00001 -0.00001 1.92258 A17 1.97243 0.00000 0.00000 0.00002 0.00002 1.97246 A18 1.81547 -0.00001 0.00000 -0.00007 -0.00007 1.81540 A19 1.98942 -0.00001 0.00000 -0.00008 -0.00008 1.98935 A20 1.82926 0.00001 0.00000 0.00024 0.00024 1.82951 A21 1.92107 0.00000 0.00000 -0.00010 -0.00010 1.92098 A22 2.02648 -0.00001 0.00000 -0.00010 -0.00010 2.02638 A23 2.18542 0.00001 0.00000 0.00011 0.00011 2.18553 A24 2.07127 -0.00001 0.00000 -0.00002 -0.00002 2.07125 A25 2.15649 0.00001 0.00000 0.00004 0.00004 2.15653 A26 2.15355 0.00000 0.00000 0.00000 -0.00001 2.15355 A27 1.97308 -0.00001 0.00000 -0.00003 -0.00003 1.97305 A28 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A29 2.15740 0.00000 0.00000 -0.00001 -0.00002 2.15738 A30 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A31 1.86867 -0.00001 0.00000 -0.00006 -0.00006 1.86861 A32 1.69161 0.00000 0.00000 0.00011 0.00011 1.69172 A33 1.94245 0.00001 0.00000 -0.00002 -0.00002 1.94242 A34 2.03483 -0.00002 0.00000 -0.00037 -0.00037 2.03446 D1 0.92899 -0.00002 0.00000 -0.00077 -0.00077 0.92822 D2 -3.09527 -0.00001 0.00000 -0.00063 -0.00063 -3.09589 D3 -1.10880 -0.00001 0.00000 -0.00055 -0.00055 -1.10935 D4 -2.23784 -0.00001 0.00000 -0.00097 -0.00097 -2.23882 D5 0.02109 -0.00001 0.00000 -0.00083 -0.00083 0.02025 D6 2.00755 -0.00001 0.00000 -0.00075 -0.00075 2.00680 D7 -0.03661 0.00000 0.00000 0.00031 0.00031 -0.03630 D8 3.11179 0.00000 0.00000 0.00030 0.00030 3.11209 D9 3.13224 0.00000 0.00000 0.00054 0.00054 3.13278 D10 -0.00254 0.00000 0.00000 0.00053 0.00053 -0.00201 D11 -0.88128 0.00001 0.00000 0.00138 0.00138 -0.87990 D12 2.26254 0.00001 0.00000 0.00218 0.00218 2.26472 D13 3.13919 0.00001 0.00000 0.00130 0.00130 3.14049 D14 -0.00018 0.00001 0.00000 0.00210 0.00210 0.00193 D15 1.13868 0.00002 0.00000 0.00135 0.00135 1.14004 D16 -2.00068 0.00002 0.00000 0.00216 0.00216 -1.99852 D17 1.04227 -0.00001 0.00000 0.00053 0.00053 1.04280 D18 -0.99950 0.00000 0.00000 0.00024 0.00024 -0.99926 D19 -3.12281 0.00000 0.00000 0.00039 0.00039 -3.12242 D20 0.00371 0.00000 0.00000 -0.00144 -0.00144 0.00227 D21 -3.12658 0.00000 0.00000 -0.00140 -0.00140 -3.12797 D22 -3.14021 0.00000 0.00000 -0.00228 -0.00228 3.14070 D23 0.01269 0.00000 0.00000 -0.00223 -0.00223 0.01046 D24 0.00868 0.00000 0.00000 -0.00060 -0.00060 0.00808 D25 3.13669 0.00001 0.00000 -0.00034 -0.00034 3.13635 D26 -3.13038 0.00000 0.00000 0.00031 0.00031 -3.13007 D27 -0.00237 0.00001 0.00000 0.00057 0.00057 -0.00180 D28 0.87176 0.00000 0.00000 0.00106 0.00106 0.87282 D29 3.11943 0.00000 0.00000 0.00097 0.00097 3.12040 D30 -1.08050 -0.00001 0.00000 0.00082 0.00082 -1.07968 D31 -2.28082 0.00000 0.00000 0.00101 0.00101 -2.27981 D32 -0.03315 0.00000 0.00000 0.00092 0.00092 -0.03223 D33 2.05010 -0.00001 0.00000 0.00077 0.00077 2.05088 D34 0.00940 0.00000 0.00000 -0.00023 -0.00023 0.00917 D35 3.13179 0.00000 0.00000 -0.00002 -0.00002 3.13177 D36 -3.11978 0.00000 0.00000 -0.00018 -0.00018 -3.11996 D37 0.00261 0.00000 0.00000 0.00003 0.00003 0.00265 D38 -0.88494 0.00000 0.00000 -0.00045 -0.00045 -0.88539 D39 2.25031 0.00000 0.00000 -0.00044 -0.00044 2.24987 D40 -3.12334 0.00000 0.00000 -0.00041 -0.00041 -3.12375 D41 0.01192 0.00000 0.00000 -0.00040 -0.00040 0.01152 D42 1.05836 -0.00001 0.00000 -0.00041 -0.00041 1.05795 D43 -2.08957 -0.00001 0.00000 -0.00040 -0.00040 -2.08997 D44 -0.92365 0.00001 0.00000 0.00049 0.00048 -0.92316 D45 1.08053 0.00002 0.00000 0.00049 0.00049 1.08102 D46 -2.94267 0.00000 0.00000 0.00042 0.00042 -2.94225 D47 -0.93849 0.00000 0.00000 0.00043 0.00043 -0.93807 D48 1.19423 0.00000 0.00000 0.00042 0.00042 1.19465 D49 -3.08478 0.00000 0.00000 0.00042 0.00042 -3.08435 D50 -0.06157 0.00000 0.00000 -0.00061 -0.00061 -0.06218 D51 1.88246 -0.00001 0.00000 -0.00062 -0.00062 1.88183 Item Value Threshold Converged? 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4,-0.00003033,-0.00005391,-0.00001353,-0.00001663,0.00008295,-0.000029 68,-0.00000361,-0.00005993,-0.00002426,-0.00000677,0.00000216,0.000000 72,0.00000427,0.00002873,0.00002208,0.00000629,-0.00003501,-0.00002846 ,-0.00002145,0.00000896,0.00005620,0.00000728,-0.00000082,0.00001258,0 .00000797,-0.00002361,-0.00002489,-0.00000788,-0.00001112,0.00000354,- 0.00000113,0.00000108,-0.00000396,0.00003149,-0.00014166,0.00009438,0. 00001165,0.00007687,-0.00007522,-0.00002830,0.00008233,0.00004509,-0.0 0000957,0.00000064,-0.00000443,-0.00000102,0.00000199,-0.00000227|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:29:41 2017.