Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10176. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA ENDO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 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 -2.59786 -0.05338 0. C -1.55641 0.87512 -0.02321 C -0.31603 0.56674 0.556 C -0.12312 -0.69274 1.15488 C -1.17324 -1.62542 1.16759 C -2.40483 -1.30514 0.59581 H 0.74205 2.22533 1.45293 H -3.5572 0.19293 -0.45121 H -1.70844 1.84358 -0.49869 C 0.76956 1.6027 0.53284 C 1.20128 -1.03504 1.73383 H -1.02355 -2.60432 1.61927 H -3.21537 -2.03248 0.60774 H 1.30267 -2.11178 1.95542 S 2.49776 -0.52383 0.53846 O 2.2203 -1.21414 -0.71627 O 2.11319 1.1025 0.48678 H 1.37434 -0.50284 2.68781 H 0.69862 2.26116 -0.35876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,11) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0891 estimate D2E/DX2 ! ! R13 R(7,10) 1.1113 estimate D2E/DX2 ! ! R14 R(10,17) 1.4345 estimate D2E/DX2 ! ! R15 R(10,19) 1.1106 estimate D2E/DX2 ! ! R16 R(11,14) 1.104 estimate D2E/DX2 ! ! R17 R(11,15) 1.8361 estimate D2E/DX2 ! ! R18 R(11,18) 1.106 estimate D2E/DX2 ! ! R19 R(15,16) 1.4587 estimate D2E/DX2 ! ! R20 R(15,17) 1.672 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9475 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0234 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0277 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4382 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6402 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.921 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5572 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.7724 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6665 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6987 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6117 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6682 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2558 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.8774 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8656 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1004 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9522 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9464 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.8588 estimate D2E/DX2 ! ! A20 A(3,10,17) 115.9347 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.0513 estimate D2E/DX2 ! ! A22 A(7,10,17) 104.1899 estimate D2E/DX2 ! ! A23 A(7,10,19) 109.3236 estimate D2E/DX2 ! ! A24 A(17,10,19) 103.9331 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.6365 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.1599 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3964 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7175 estimate D2E/DX2 ! ! A29 A(14,11,18) 106.3688 estimate D2E/DX2 ! ! A30 A(15,11,18) 108.4871 estimate D2E/DX2 ! ! A31 A(11,15,16) 107.094 estimate D2E/DX2 ! ! A32 A(11,15,17) 97.3849 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9535 estimate D2E/DX2 ! ! A34 A(10,17,15) 123.6168 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2807 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9939 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2768 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0615 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.5682 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.619 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.4519 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.8499 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2767 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.4215 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0711 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.2552 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.2098 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4639 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 91.7737 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -149.7358 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -30.6656 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -87.5127 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 30.9778 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 150.048 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3128 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2722 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.621 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.964 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -166.5169 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -45.0849 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 74.0546 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 11.7928 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 133.2248 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -107.6357 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.319 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9487 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.266 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.3637 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -3.2642 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 118.8337 estimate D2E/DX2 ! ! D39 D(19,10,17,15) -126.6852 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -57.5432 estimate D2E/DX2 ! ! D41 D(4,11,15,17) 59.2826 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 65.6761 estimate D2E/DX2 ! ! D43 D(14,11,15,17) -177.4981 estimate D2E/DX2 ! ! D44 D(18,11,15,16) -178.5074 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -61.6816 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -37.3638 estimate D2E/DX2 ! ! D47 D(16,15,17,10) 74.7704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597865 -0.053381 0.000000 2 6 0 -1.556409 0.875116 -0.023213 3 6 0 -0.316033 0.566737 0.555997 4 6 0 -0.123120 -0.692739 1.154883 5 6 0 -1.173245 -1.625424 1.167592 6 6 0 -2.404832 -1.305142 0.595805 7 1 0 0.742050 2.225328 1.452927 8 1 0 -3.557197 0.192932 -0.451207 9 1 0 -1.708438 1.843580 -0.498692 10 6 0 0.769559 1.602703 0.532835 11 6 0 1.201276 -1.035036 1.733833 12 1 0 -1.023553 -2.604319 1.619268 13 1 0 -3.215369 -2.032476 0.607740 14 1 0 1.302672 -2.111777 1.955420 15 16 0 2.497757 -0.523827 0.538456 16 8 0 2.220303 -1.214145 -0.716271 17 8 0 2.113193 1.102498 0.486782 18 1 0 1.374342 -0.502840 2.687805 19 1 0 0.698620 2.261164 -0.358757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 2.429081 1.403251 0.000000 4 C 2.804799 2.429073 1.407892 0.000000 5 C 2.421597 2.795985 2.431960 1.404573 0.000000 6 C 1.399697 2.420027 2.805102 2.427718 1.395108 7 H 4.296341 3.047126 2.162163 3.058180 4.310228 8 H 1.088382 2.156782 3.414577 3.893176 3.407368 9 H 2.153656 1.089548 2.163675 3.417668 3.885476 10 C 3.790260 2.499740 1.500757 2.540251 3.820760 11 C 4.289906 3.786914 2.501040 1.485387 2.511481 12 H 3.407018 3.884346 3.418585 2.163463 1.088418 13 H 2.160434 3.406515 3.894192 3.414127 2.156246 14 H 4.824402 4.583761 3.428269 2.165043 2.643365 15 S 5.145543 4.325364 3.017789 2.697686 3.884016 16 O 5.007510 4.371372 3.350106 3.043799 3.903109 17 O 4.875149 3.711843 2.488568 2.944543 4.325013 18 H 4.817130 4.223468 2.923349 2.151349 3.171978 19 H 4.043840 2.668122 2.176552 3.419343 4.575936 6 7 8 9 10 6 C 0.000000 7 H 4.806427 0.000000 8 H 2.160649 5.122488 0.000000 9 H 3.405487 3.155858 2.478871 0.000000 10 C 4.305379 1.111300 4.655815 2.694910 0.000000 11 C 3.791053 3.304508 5.378231 4.662299 2.930263 12 H 2.154825 5.144950 4.304745 4.973794 4.700492 13 H 1.089095 5.874045 2.488103 4.303353 5.394422 14 H 4.030484 4.401963 5.892526 5.543852 4.013143 15 S 4.964788 3.387716 6.177026 4.936838 2.740224 16 O 4.808503 4.326734 5.952279 4.983175 3.405812 17 O 5.120661 2.018469 5.818974 4.015623 1.434461 18 H 4.393439 3.060656 5.887068 5.016272 3.072942 19 H 4.822981 1.812559 4.732664 2.447016 1.110648 11 12 13 14 15 11 C 0.000000 12 H 2.725002 0.000000 13 H 4.665804 2.480776 0.000000 14 H 1.103972 2.401441 4.715424 0.000000 15 S 1.836062 4.230393 5.909368 2.440820 0.000000 16 O 2.659606 4.232012 5.654131 2.964072 1.458718 17 O 2.637381 4.986200 6.183548 3.625659 1.671973 18 H 1.106005 3.362720 5.266109 1.769238 2.425325 19 H 3.936563 5.527331 5.889717 4.984266 3.434830 16 17 18 19 16 O 0.000000 17 O 2.612593 0.000000 18 H 3.579014 2.822678 0.000000 19 H 3.810657 2.014562 4.168676 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 2.950088 0.449580 0.444011 2 6 0 1.859722 1.302777 0.269561 3 6 0 0.635861 0.804804 -0.202986 4 6 0 0.509608 -0.567195 -0.492534 5 6 0 1.608896 -1.421585 -0.307039 6 6 0 2.823306 -0.914218 0.155686 7 1 0 -0.514222 2.154096 -1.440592 8 1 0 3.896234 0.843054 0.810838 9 1 0 1.960543 2.361413 0.506713 10 6 0 -0.504426 1.760105 -0.401523 11 6 0 -0.796301 -1.102443 -0.955663 12 1 0 1.511064 -2.484739 -0.518667 13 1 0 3.672187 -1.581399 0.298506 14 1 0 -0.839740 -2.205036 -0.921662 15 16 0 -2.114304 -0.397406 0.110599 16 8 0 -1.795089 -0.764027 1.485936 17 8 0 -1.818659 1.214700 -0.219856 18 1 0 -1.001574 -0.814589 -2.003637 19 1 0 -0.466174 2.609367 0.313201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719749 0.7882032 0.6594074 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.574859067321 0.849583529348 0.839059262499 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 3.514365741506 2.461892195419 0.509396787446 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 1.201603517152 1.520858500749 -0.383588040337 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 0.963018736274 -1.071844088727 -0.930754644159 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 3.040373207959 -2.686406342177 -0.580220219880 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 5.335275494066 -1.727621792833 0.294203772994 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 -0.971737893398 4.070650675069 -2.722324133172 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 7.362815654298 1.593141874476 1.532261264697 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 3.704890049719 4.462423744992 0.957549510852 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 -0.953226727768 3.326116131227 -0.758769289277 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 -1.504790657241 -2.083315786171 -1.805940565432 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 2.855496382345 -4.695476603102 -0.980138553550 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 6.939428598776 -2.988411257517 0.564093915059 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 -1.586879432692 -4.166913533499 -1.741688506466 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 -3.995455317637 -0.750988396308 0.209002361154 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 -3.392226943671 -1.443802241805 2.808011559641 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 -3.436767602946 2.295450548239 -0.415468179275 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 -1.892700565549 -1.539349362580 -3.786324569853 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 -0.880941613997 4.930988270612 0.591863867926 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 344.5178560482 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) = -0.772081466854E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60555 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03574 0.31779 -0.18352 -0.29512 0.18287 2 1PX -0.02044 -0.11108 0.03775 0.04990 0.04417 3 1PY -0.00580 -0.04052 0.03610 -0.03470 -0.14214 4 1PZ -0.00692 -0.04203 0.01861 0.00900 -0.01203 5 2 C 1S 0.05698 0.34201 -0.09846 -0.30885 -0.19523 6 1PX -0.02430 -0.02682 -0.05761 -0.04204 0.16308 7 1PY -0.02306 -0.11713 0.05822 0.02392 -0.04633 8 1PZ -0.00958 -0.03183 -0.00511 -0.00848 0.04528 9 3 C 1S 0.15493 0.37769 0.06914 -0.05795 -0.39549 10 1PX -0.04274 0.07700 -0.13683 -0.08762 0.02959 11 1PY -0.03903 -0.05921 0.06419 -0.17604 -0.09002 12 1PZ -0.00762 0.00820 -0.02403 -0.06270 0.00663 13 4 C 1S 0.19461 0.34955 -0.04126 0.38893 -0.09608 14 1PX -0.05638 0.10113 -0.08504 -0.08823 0.08682 15 1PY 0.01968 0.05662 0.05001 -0.11828 -0.14888 16 1PZ 0.00799 0.03382 -0.01974 -0.05007 0.00392 17 5 C 1S 0.07682 0.32291 -0.16517 0.21079 0.25506 18 1PX -0.03219 0.00439 -0.03384 -0.14504 0.12123 19 1PY 0.03039 0.12373 -0.04254 0.00398 0.00504 20 1PZ -0.00084 0.02151 -0.01828 -0.04452 0.03820 21 6 C 1S 0.03880 0.31536 -0.19853 -0.10301 0.37631 22 1PX -0.02194 -0.09699 0.04159 -0.05713 -0.03214 23 1PY 0.00956 0.07478 -0.03669 -0.10402 0.00175 24 1PZ -0.00437 -0.01678 0.00614 -0.03643 -0.00980 25 7 H 1S 0.04506 0.06660 0.13794 -0.06153 -0.12118 26 8 H 1S 0.00741 0.09043 -0.05955 -0.11858 0.07466 27 9 H 1S 0.01624 0.10327 -0.01908 -0.13357 -0.10114 28 10 C 1S 0.13840 0.17027 0.36038 -0.16157 -0.27357 29 1PX -0.03382 0.04592 -0.14917 0.02110 -0.20558 30 1PY -0.07554 -0.04641 -0.08137 -0.02183 -0.00200 31 1PZ 0.01620 0.00657 0.01620 -0.02702 0.00388 32 11 C 1S 0.23715 0.08122 0.03032 0.44594 -0.06237 33 1PX -0.02369 0.08406 -0.00719 0.09487 -0.03070 34 1PY 0.05882 0.02476 0.04058 0.01499 -0.02363 35 1PZ 0.07848 -0.00228 -0.01660 0.01394 -0.00403 36 12 H 1S 0.02612 0.09300 -0.05305 0.10818 0.10445 37 13 H 1S 0.00835 0.08981 -0.06509 -0.03934 0.15805 38 14 H 1S 0.08334 0.02787 -0.00766 0.19464 -0.01517 39 15 S 1S 0.57343 -0.16799 -0.05306 0.02655 0.08320 40 1PX 0.18070 -0.00707 0.02524 0.06850 -0.01270 41 1PY 0.00900 0.03235 0.17735 -0.05011 0.14034 42 1PZ 0.17270 -0.12593 -0.18231 -0.16481 -0.05021 43 1D 0 0.04640 -0.02785 -0.04170 -0.02201 -0.01829 44 1D+1 0.00804 -0.01165 -0.01764 -0.02248 -0.00243 45 1D-1 -0.03038 0.01489 0.01054 0.01861 -0.00602 46 1D+2 -0.01175 0.00535 -0.01145 0.00946 -0.02365 47 1D-2 -0.00447 0.00420 0.01567 -0.00949 0.00717 48 16 O 1S 0.47865 -0.25621 -0.33194 -0.23444 -0.09937 49 1PX -0.03302 0.02939 0.03628 0.03362 0.00042 50 1PY 0.07724 -0.02923 -0.00919 -0.03140 0.01705 51 1PZ -0.26285 0.10950 0.11416 0.04291 0.01597 52 17 O 1S 0.28672 0.04794 0.62550 -0.17049 0.43313 53 1PX 0.06856 0.05935 0.19117 -0.05576 -0.05898 54 1PY -0.12485 0.03425 -0.00038 -0.04985 -0.09657 55 1PZ 0.03406 -0.02237 -0.02817 -0.01728 0.01973 56 18 H 1S 0.08260 0.03726 0.02936 0.18717 -0.02671 57 19 H 1S 0.04192 0.06478 0.13036 -0.08931 -0.12506 6 7 8 9 10 O O O O O Eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70462 1 1 C 1S -0.28322 0.24968 -0.17776 -0.18815 -0.20468 2 1PX 0.04486 0.12301 0.02666 -0.12723 -0.08329 3 1PY -0.14700 -0.12009 -0.20099 0.17248 -0.14031 4 1PZ -0.01337 0.01473 -0.02882 -0.00642 -0.05255 5 2 C 1S -0.30930 -0.13756 -0.13252 0.31336 0.11177 6 1PX -0.11909 0.12390 -0.21326 -0.04149 -0.23510 7 1PY 0.02669 0.02519 -0.00372 0.18038 0.01847 8 1PZ -0.03194 0.04043 -0.06725 0.02102 -0.07045 9 3 C 1S 0.02669 -0.18255 0.23772 -0.13983 0.16363 10 1PX -0.12862 -0.17099 -0.06498 0.14599 0.15109 11 1PY 0.00848 0.14584 0.07409 0.30332 0.05240 12 1PZ -0.04358 -0.03748 -0.00948 0.10268 0.05286 13 4 C 1S 0.07486 -0.19303 -0.16116 -0.25313 -0.12621 14 1PX 0.15117 -0.19073 0.00128 0.08264 -0.11633 15 1PY -0.03962 -0.07799 0.20603 -0.26093 0.12344 16 1PZ 0.03226 -0.07524 0.05513 -0.01390 -0.05461 17 5 C 1S 0.34550 -0.12299 -0.03932 0.32046 -0.14931 18 1PX 0.05210 0.13262 0.23151 0.06173 0.21538 19 1PY -0.00056 -0.06397 0.00272 -0.18308 -0.01258 20 1PZ 0.01351 0.02909 0.07559 -0.01227 0.05118 21 6 C 1S 0.16990 0.27189 0.26244 -0.05526 0.20894 22 1PX -0.10191 0.13744 0.02776 -0.15717 0.07409 23 1PY -0.15995 0.06583 -0.10306 -0.21823 -0.12488 24 1PZ -0.06102 0.05363 -0.00961 -0.08700 -0.00472 25 7 H 1S 0.13886 0.18010 -0.00247 0.04489 -0.14365 26 8 H 1S -0.13802 0.15177 -0.11403 -0.11386 -0.18171 27 9 H 1S -0.13453 -0.03368 -0.08269 0.24650 0.03861 28 10 C 1S 0.29792 0.32564 0.02518 0.07286 -0.19854 29 1PX -0.03504 -0.01380 0.24014 0.03428 -0.01501 30 1PY 0.03577 0.08799 -0.06868 0.12857 -0.10314 31 1PZ -0.00674 -0.03951 0.00155 0.02827 0.04959 32 11 C 1S -0.26098 0.32736 -0.12670 0.09284 0.24589 33 1PX 0.08938 -0.08035 -0.17918 -0.12735 -0.02550 34 1PY -0.02482 -0.04383 0.10277 -0.13028 -0.09299 35 1PZ 0.00390 -0.04210 0.05290 -0.02629 -0.19550 36 12 H 1S 0.15213 -0.02696 -0.04110 0.24962 -0.07715 37 13 H 1S 0.08225 0.16479 0.16596 -0.02443 0.17948 38 14 H 1S -0.10168 0.17162 -0.11249 0.12374 0.16664 39 15 S 1S -0.22250 0.00795 0.35014 0.15183 -0.29711 40 1PX -0.05610 0.07147 0.02057 -0.00507 0.00106 41 1PY -0.06080 -0.17851 0.09501 -0.02702 -0.02839 42 1PZ 0.18548 -0.07085 -0.11442 -0.05807 -0.01107 43 1D 0 0.02961 0.01207 -0.02340 -0.00319 0.00671 44 1D+1 0.02319 -0.01484 -0.01149 -0.00598 -0.00561 45 1D-1 -0.01080 0.01947 0.00234 0.00736 0.00314 46 1D+2 0.01404 0.02817 -0.01680 -0.00665 -0.00350 47 1D-2 0.00424 -0.01284 0.00616 -0.00657 -0.00744 48 16 O 1S 0.29133 -0.02799 -0.32222 -0.11938 0.30765 49 1PX -0.02086 0.01788 -0.00585 -0.01219 0.03204 50 1PY 0.00053 -0.04205 0.04366 -0.00282 -0.06219 51 1PZ -0.00101 -0.01524 -0.08309 -0.04583 0.17354 52 17 O 1S -0.03996 -0.24066 -0.19237 -0.00993 0.20682 53 1PX 0.14976 0.16739 -0.10767 -0.03655 -0.05963 54 1PY 0.20093 0.15140 -0.28473 -0.01875 0.09294 55 1PZ -0.02210 -0.06623 0.04774 0.01340 -0.01920 56 18 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21434 57 19 H 1S 0.13762 0.16292 -0.01154 0.10599 -0.12042 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60555 -0.57990 -0.56723 1 1 C 1S 0.07062 -0.06368 -0.04021 0.15711 -0.04710 2 1PX 0.28185 -0.00375 0.09877 0.02994 -0.26673 3 1PY 0.09113 0.20496 -0.17972 0.03638 0.00369 4 1PZ 0.09968 0.06068 0.04063 0.05137 -0.05667 5 2 C 1S -0.00089 0.12161 0.00693 -0.13438 0.03473 6 1PX 0.01973 0.12969 -0.21968 -0.02466 0.20393 7 1PY 0.24668 0.14401 0.06616 -0.25656 0.05524 8 1PZ 0.04393 0.11217 0.03002 0.01146 0.12437 9 3 C 1S 0.06494 0.00214 0.01759 0.16391 -0.19059 10 1PX -0.20310 -0.11449 0.07736 -0.15199 -0.15291 11 1PY 0.14764 -0.17588 0.05893 0.09818 -0.03079 12 1PZ -0.05725 0.03275 0.22016 0.10856 0.04635 13 4 C 1S 0.07892 0.03210 0.09501 -0.20784 0.04325 14 1PX -0.16264 -0.18185 -0.04088 0.06438 -0.13270 15 1PY -0.08477 0.15872 -0.16598 0.03849 -0.02868 16 1PZ -0.10266 0.07654 0.10399 0.10113 -0.04444 17 5 C 1S 0.05147 0.00917 -0.09737 0.13784 -0.03214 18 1PX -0.07154 0.15441 -0.18538 0.02234 0.17045 19 1PY -0.23885 -0.15507 0.04447 -0.19498 0.21815 20 1PZ -0.07879 0.06583 0.01947 0.01266 0.09293 21 6 C 1S 0.01634 0.04399 0.06553 -0.14801 0.07905 22 1PX 0.22496 0.03903 0.20312 -0.18022 -0.23969 23 1PY -0.13197 -0.28144 0.05900 0.11934 0.02112 24 1PZ 0.03986 -0.01485 0.11124 -0.00573 -0.06154 25 7 H 1S -0.03701 -0.15899 -0.25511 -0.25888 -0.12203 26 8 H 1S 0.23487 0.02919 0.00279 0.12036 -0.19922 27 9 H 1S 0.16149 0.17347 0.04310 -0.24562 0.09334 28 10 C 1S 0.00887 -0.10829 -0.03825 0.00486 0.06933 29 1PX 0.26724 -0.22738 -0.03921 0.07688 0.02064 30 1PY -0.09818 -0.26256 0.11299 -0.28912 0.10186 31 1PZ 0.03243 0.06376 0.41927 0.29150 0.28538 32 11 C 1S -0.02794 -0.04666 0.00636 0.02158 0.05164 33 1PX 0.25741 -0.01484 0.13103 -0.19424 0.12619 34 1PY 0.07228 0.18328 -0.18489 -0.16206 0.24034 35 1PZ -0.03626 0.22027 0.22621 -0.06396 -0.09477 36 12 H 1S 0.18728 0.08263 -0.06588 0.20317 -0.19389 37 13 H 1S 0.17747 0.15635 0.12491 -0.22502 -0.10422 38 14 H 1S -0.06034 -0.13202 0.12077 0.12926 -0.15141 39 15 S 1S -0.14037 -0.01165 0.02154 -0.07903 -0.06598 40 1PX -0.03522 0.17941 0.01251 0.08745 0.08665 41 1PY 0.26568 -0.19165 -0.06889 0.01348 0.22385 42 1PZ 0.05237 -0.02037 0.13561 -0.03926 0.02125 43 1D 0 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8 1PZ -0.07113 0.11984 0.05539 -0.03513 -0.02142 9 3 C 1S -0.03089 0.35861 0.06844 -0.16811 -0.08481 10 1PX -0.06321 0.24503 0.22318 -0.12615 -0.11352 11 1PY -0.26390 -0.13697 0.07529 -0.00402 -0.07058 12 1PZ -0.05134 0.03913 0.07490 0.00261 -0.13606 13 4 C 1S -0.03765 -0.31439 -0.00978 -0.11963 -0.06432 14 1PX 0.03666 -0.29543 0.00738 -0.20487 -0.07502 15 1PY -0.21016 -0.10700 0.11128 0.24367 0.01028 16 1PZ -0.04839 -0.09046 -0.02044 -0.07786 0.00556 17 5 C 1S -0.01675 0.14674 -0.20246 0.23703 0.14862 18 1PX 0.19945 -0.24264 -0.31073 -0.07522 0.07195 19 1PY 0.04341 0.15217 -0.12040 0.26141 0.10563 20 1PZ 0.07591 -0.05324 -0.10276 0.04554 0.03387 21 6 C 1S 0.11565 0.17201 0.14349 -0.09572 -0.12727 22 1PX 0.10641 -0.05204 -0.34860 0.12528 0.11835 23 1PY 0.45130 0.19984 -0.08405 0.05432 0.02735 24 1PZ 0.11221 0.02447 -0.12623 0.04067 0.04355 25 7 H 1S -0.00800 0.12303 0.15658 -0.18364 0.58545 26 8 H 1S 0.00144 -0.13509 0.10056 -0.00606 0.01172 27 9 H 1S -0.10697 -0.01063 -0.00642 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38 39 40 36 12 H 1S 0.84620 37 13 H 1S 0.00000 0.85443 38 14 H 1S 0.00000 0.00000 0.81078 39 15 S 1S 0.00000 0.00000 0.00000 1.83439 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 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 0.73855 42 1PZ 0.00000 0.76696 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09336 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10801 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 0.05202 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.88394 49 1PX 0.00000 0.00000 0.00000 1.77185 50 1PY 0.00000 0.00000 0.00000 0.00000 1.65131 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 1.36804 52 17 O 1S 0.00000 1.86246 53 1PX 0.00000 0.00000 1.38016 54 1PY 0.00000 0.00000 0.00000 1.46544 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.87780 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 0.80713 57 19 H 1S 0.00000 0.85355 Gross orbital populations: 1 1 1 C 1S 1.10479 2 1PX 1.04668 3 1PY 0.99012 4 1PZ 1.02287 5 2 C 1S 1.10515 6 1PX 0.97072 7 1PY 1.06044 8 1PZ 0.98886 9 3 C 1S 1.10108 10 1PX 0.98444 11 1PY 0.98574 12 1PZ 1.04008 13 4 C 1S 1.07875 14 1PX 0.92136 15 1PY 0.94390 16 1PZ 0.95549 17 5 C 1S 1.10822 18 1PX 0.98561 19 1PY 1.06835 20 1PZ 1.03207 21 6 C 1S 1.10528 22 1PX 1.02436 23 1PY 1.00492 24 1PZ 0.97658 25 7 H 1S 0.86078 26 8 H 1S 0.85009 27 9 H 1S 0.85289 28 10 C 1S 1.09685 29 1PX 0.80121 30 1PY 0.99360 31 1PZ 1.11930 32 11 C 1S 1.13317 33 1PX 1.11515 34 1PY 1.18803 35 1PZ 1.17272 36 12 H 1S 0.84620 37 13 H 1S 0.85443 38 14 H 1S 0.81078 39 15 S 1S 1.83439 40 1PX 1.07473 41 1PY 0.73855 42 1PZ 0.76696 43 1D 0 0.09151 44 1D+1 0.09336 45 1D-1 0.10801 46 1D+2 0.05202 47 1D-2 0.01775 48 16 O 1S 1.88394 49 1PX 1.77185 50 1PY 1.65131 51 1PZ 1.36804 52 17 O 1S 1.86246 53 1PX 1.38016 54 1PY 1.46544 55 1PZ 1.87780 56 18 H 1S 0.80713 57 19 H 1S 0.85355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164458 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899502 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111138 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 0.860781 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010961 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846202 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 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777258 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675141 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807125 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 0.853545 Mulliken charges: 1 1 C -0.164458 2 C -0.125173 3 C -0.111344 4 C 0.100498 5 C -0.194252 6 C -0.111138 7 H 0.139219 8 H 0.149911 9 H 0.147115 10 C -0.010961 11 C -0.609071 12 H 0.153798 13 H 0.145569 14 H 0.189222 15 S 1.222742 16 O -0.675141 17 O -0.585864 18 H 0.192875 19 H 0.146455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014547 2 C 0.021942 3 C -0.111344 4 C 0.100498 5 C -0.040455 6 C 0.034431 10 C 0.274713 11 C -0.226974 15 S 1.222742 16 O -0.675141 17 O -0.585864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6180 Y= 0.1608 Z= -3.7752 Tot= 3.8289 N-N= 3.445178560482D+02 E-N=-6.173576993526D+02 KE=-3.445382424906D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160608 -0.946833 2 O -1.103385 -1.079019 3 O -1.066612 -0.930394 4 O -0.999368 -0.990442 5 O -0.981916 -0.939556 6 O -0.920223 -0.884579 7 O -0.864868 -0.843805 8 O -0.808198 -0.729557 9 O -0.784473 -0.773738 10 O -0.704616 -0.677348 11 O -0.649153 -0.585670 12 O -0.614001 -0.546839 13 O -0.605547 -0.563884 14 O -0.579897 -0.574356 15 O -0.567227 -0.527823 16 O -0.547352 -0.484161 17 O -0.528228 -0.507411 18 O -0.526352 -0.456176 19 O -0.514899 -0.487321 20 O -0.490341 -0.426835 21 O -0.477018 -0.449567 22 O -0.468102 -0.387543 23 O -0.447662 -0.433629 24 O -0.439972 -0.360097 25 O -0.406691 -0.299243 26 O -0.398219 -0.294299 27 O -0.359301 -0.384730 28 O -0.351578 -0.381445 29 O -0.323492 -0.280614 30 V 0.000626 -0.244935 31 V 0.004606 -0.274500 32 V 0.011890 -0.160622 33 V 0.030061 -0.154404 34 V 0.053171 -0.121425 35 V 0.090117 -0.236914 36 V 0.115169 -0.137762 37 V 0.123886 -0.211237 38 V 0.138619 -0.195339 39 V 0.160812 -0.229687 40 V 0.169829 -0.217483 41 V 0.174435 -0.173059 42 V 0.178791 -0.214515 43 V 0.181032 -0.221548 44 V 0.188142 -0.220755 45 V 0.193079 -0.243334 46 V 0.200372 -0.248416 47 V 0.202285 -0.261660 48 V 0.209571 -0.247701 49 V 0.211052 -0.232311 50 V 0.216526 -0.130252 51 V 0.220709 -0.229564 52 V 0.222613 -0.147361 53 V 0.223793 -0.208099 54 V 0.227154 -0.189569 55 V 0.237561 -0.121035 56 V 0.241781 -0.103813 57 V 0.274407 -0.031708 Total kinetic energy from orbitals=-3.445382424906D+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 -0.000034186 0.000034114 0.000064289 2 6 -0.000027789 -0.000038224 -0.000018092 3 6 0.000027013 -0.000001037 -0.000070595 4 6 -0.000020973 -0.000042930 -0.000045754 5 6 -0.000042765 0.000026887 0.000033236 6 6 -0.000058753 0.000034680 0.000099404 7 1 0.000020970 -0.000098903 -0.000211092 8 1 0.000000737 0.000005062 0.000010949 9 1 -0.000001883 -0.000006008 -0.000002708 10 6 0.000133901 0.000024170 -0.000184984 11 6 -0.000014307 -0.000084104 -0.000065960 12 1 -0.000003330 0.000005263 0.000004526 13 1 0.000002420 0.000013849 0.000014406 14 1 -0.000001984 0.000006363 -0.000018078 15 16 0.000074347 -0.000019719 0.000052335 16 8 0.000109162 0.000198736 -0.000022984 17 8 -0.000216255 0.000117721 0.000249868 18 1 -0.000004876 -0.000022258 -0.000015716 19 1 0.000058552 -0.000153661 0.000126952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249868 RMS 0.000082191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263802 RMS 0.000093847 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 0.12344 0.12452 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21044 0.21785 0.22000 0.22649 0.23133 Eigenvalues --- 0.24051 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33027 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39567 0.40417 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92150 RFO step: Lambda=-2.14416355D-05 EMin= 1.07697778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690704 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63702 0.00000 0.00000 -0.00006 -0.00006 2.63695 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65176 0.00003 0.00000 0.00012 0.00012 2.65188 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66053 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R8 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R9 2.80697 0.00007 0.00000 0.00040 0.00040 2.80737 R10 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63636 R11 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R14 2.71074 -0.00023 0.00000 -0.00075 -0.00075 2.70999 R15 2.09882 -0.00020 0.00000 -0.00060 -0.00060 2.09822 R16 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 R17 3.46965 0.00010 0.00000 0.00051 0.00051 3.47016 R18 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R19 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R20 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 A1 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09337 A2 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10204 0.00001 0.00000 0.00028 0.00028 2.10233 A5 2.08812 -0.00001 0.00000 -0.00016 -0.00016 2.08796 A6 2.09302 0.00000 0.00000 -0.00011 -0.00011 2.09290 A7 2.08667 0.00000 0.00000 -0.00016 -0.00016 2.08650 A8 2.07297 0.00007 0.00000 -0.00061 -0.00061 2.07236 A9 2.12348 -0.00007 0.00000 0.00072 0.00071 2.12419 A10 2.08914 -0.00001 0.00000 -0.00025 -0.00025 2.08889 A11 2.08762 -0.00007 0.00000 0.00101 0.00100 2.08861 A12 2.10606 0.00008 0.00000 -0.00063 -0.00063 2.10542 A13 2.09886 0.00001 0.00000 0.00031 0.00031 2.09917 A14 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A15 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A16 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09605 A17 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A18 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A19 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A20 2.02344 0.00023 0.00000 0.00176 0.00176 2.02520 A21 1.95566 0.00004 0.00000 0.00049 0.00049 1.95615 A22 1.81846 -0.00017 0.00000 -0.00132 -0.00132 1.81714 A23 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A24 1.81398 -0.00003 0.00000 0.00006 0.00007 1.81404 A25 1.96588 -0.00005 0.00000 -0.00012 -0.00012 1.96576 A26 1.88775 0.00022 0.00000 0.00292 0.00291 1.89066 A27 1.94423 -0.00007 0.00000 -0.00113 -0.00113 1.94311 A28 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A29 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A30 1.89346 -0.00018 0.00000 -0.00164 -0.00164 1.89182 A31 1.86914 0.00026 0.00000 0.00176 0.00176 1.87090 A32 1.69969 -0.00009 0.00000 0.00057 0.00056 1.70025 A33 1.97141 -0.00016 0.00000 -0.00119 -0.00119 1.97022 A34 2.15752 0.00002 0.00000 0.00046 0.00045 2.15797 D1 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D2 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D3 3.14149 -0.00006 0.00000 -0.00241 -0.00242 3.13907 D4 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D7 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D10 -3.12152 0.00013 0.00000 0.00775 0.00775 -3.11377 D11 -3.12897 0.00000 0.00000 -0.00066 -0.00065 -3.12962 D12 0.02481 0.00005 0.00000 0.00410 0.00410 0.02891 D13 -0.00124 -0.00003 0.00000 -0.00136 -0.00136 -0.00260 D14 3.11114 0.00001 0.00000 0.00342 0.00342 3.11456 D15 3.12780 -0.00008 0.00000 -0.00626 -0.00627 3.12154 D16 -0.04300 -0.00004 0.00000 -0.00149 -0.00149 -0.04449 D17 1.60175 -0.00009 0.00000 -0.01046 -0.01046 1.59129 D18 -2.61338 -0.00022 0.00000 -0.01166 -0.01166 -2.62504 D19 -0.53522 -0.00006 0.00000 -0.00990 -0.00990 -0.54511 D20 -1.52738 -0.00003 0.00000 -0.00560 -0.00560 -1.53298 D21 0.54067 -0.00017 0.00000 -0.00679 -0.00679 0.53387 D22 2.61883 -0.00001 0.00000 -0.00503 -0.00503 2.61380 D23 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D24 3.12889 0.00002 0.00000 0.00180 0.00180 3.13069 D25 -3.11752 -0.00008 0.00000 -0.00622 -0.00621 -3.12374 D26 0.01682 -0.00002 0.00000 -0.00306 -0.00305 0.01377 D27 -2.90627 0.00002 0.00000 0.00449 0.00449 -2.90178 D28 -0.78688 0.00020 0.00000 0.00687 0.00688 -0.78000 D29 1.29250 0.00007 0.00000 0.00603 0.00603 1.29852 D30 0.20582 0.00006 0.00000 0.00932 0.00932 0.21515 D31 2.32521 0.00024 0.00000 0.01170 0.01171 2.33692 D32 -1.87860 0.00011 0.00000 0.01086 0.01086 -1.86774 D33 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D34 3.14070 0.00005 0.00000 0.00209 0.00209 -3.14040 D35 -3.12878 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D36 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D37 -0.05697 0.00021 0.00000 0.00860 0.00861 -0.04837 D38 2.07404 0.00010 0.00000 0.00755 0.00755 2.08159 D39 -2.21107 0.00004 0.00000 0.00684 0.00685 -2.20423 D40 -1.00432 -0.00001 0.00000 -0.00427 -0.00427 -1.00859 D41 1.03468 -0.00014 0.00000 -0.00480 -0.00480 1.02988 D42 1.14626 0.00011 0.00000 -0.00231 -0.00231 1.14395 D43 -3.09793 -0.00003 0.00000 -0.00284 -0.00284 -3.10077 D44 -3.11554 0.00006 0.00000 -0.00366 -0.00366 -3.11920 D45 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08074 D46 -0.65212 -0.00001 0.00000 -0.00281 -0.00281 -0.65493 D47 1.30499 0.00019 0.00000 -0.00090 -0.00090 1.30409 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036119 0.001800 NO RMS Displacement 0.006906 0.001200 NO Predicted change in Energy=-1.075375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600255 -0.052069 0.002906 2 6 0 -1.556496 0.873629 -0.025999 3 6 0 -0.315171 0.564186 0.550758 4 6 0 -0.122572 -0.695330 1.149928 5 6 0 -1.174602 -1.625897 1.166568 6 6 0 -2.408003 -1.303233 0.600078 7 1 0 0.734285 2.227363 1.447124 8 1 0 -3.560878 0.196134 -0.444487 9 1 0 -1.708546 1.842257 -0.501123 10 6 0 0.768979 1.601751 0.529759 11 6 0 1.200994 -1.038710 1.730670 12 1 0 -1.025841 -2.604166 1.619893 13 1 0 -3.220410 -2.028356 0.616907 14 1 0 1.302907 -2.116279 1.947870 15 16 0 2.503901 -0.519010 0.545572 16 8 0 2.239416 -1.205058 -0.714224 17 8 0 2.114162 1.105936 0.495267 18 1 0 1.369418 -0.511077 2.687956 19 1 0 0.702432 2.256885 -0.364220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.429305 1.403315 0.000000 4 C 2.805059 2.429110 1.408005 0.000000 5 C 2.421473 2.795656 2.431935 1.404635 0.000000 6 C 1.399638 2.419869 2.805287 2.427978 1.395099 7 H 4.289608 3.041441 2.161247 3.060174 4.309313 8 H 1.088376 2.156775 3.414761 3.893433 3.407288 9 H 2.153524 1.089542 2.163658 3.417694 3.885150 10 C 3.790044 2.499372 1.500787 2.540876 3.821092 11 C 4.290469 3.787701 2.502044 1.485597 2.511266 12 H 3.406850 3.884021 3.418561 2.163428 1.088413 13 H 2.160393 3.406385 3.894363 3.414333 2.156254 14 H 4.824782 4.583874 3.428555 2.165133 2.643664 15 S 5.154118 4.330469 3.020017 2.700869 3.891300 16 O 5.026538 4.382185 3.355044 3.051864 3.920460 17 O 4.879460 3.714757 2.489625 2.945525 4.327763 18 H 4.814404 4.224208 2.926029 2.150701 3.166936 19 H 4.046455 2.670308 2.176679 3.418896 4.576305 6 7 8 9 10 6 C 0.000000 7 H 4.801726 0.000000 8 H 2.160634 5.113953 0.000000 9 H 3.405290 3.148238 2.478722 0.000000 10 C 4.305472 1.110924 4.655381 2.694196 0.000000 11 C 3.791184 3.311412 5.378808 4.663293 2.932722 12 H 2.154720 5.145053 4.304621 4.973478 4.701011 13 H 1.089078 5.868562 2.488139 4.303182 5.394487 14 H 4.030935 4.409230 5.892965 5.544045 4.014955 15 S 4.974412 3.389233 6.186533 4.941241 2.740042 16 O 4.830687 4.326472 5.973233 4.991788 3.404094 17 O 5.124945 2.016852 5.823827 4.018465 1.434065 18 H 4.388127 3.072802 5.883891 5.018194 3.079347 19 H 4.824844 1.811864 4.735921 2.450199 1.110328 11 12 13 14 15 11 C 0.000000 12 H 2.724284 0.000000 13 H 4.665692 2.480659 0.000000 14 H 1.103956 2.401806 4.715887 0.000000 15 S 1.836331 4.238057 5.920384 2.441331 0.000000 16 O 2.661485 4.250590 5.679739 2.965488 1.458664 17 O 2.638106 4.988914 6.188396 3.626412 1.671788 18 H 1.105965 3.355450 5.259078 1.768849 2.424236 19 H 3.936760 5.527518 5.891909 4.983061 3.431997 16 17 18 19 16 O 0.000000 17 O 2.611369 0.000000 18 H 3.579572 2.824404 0.000000 19 H 3.803929 2.014047 4.173998 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 2.954704 0.451258 0.440801 2 6 0 1.861978 1.302240 0.270607 3 6 0 0.637285 0.802276 -0.197853 4 6 0 0.511635 -0.570563 -0.484215 5 6 0 1.612932 -1.422979 -0.301098 6 6 0 2.828951 -0.912988 0.154432 7 1 0 -0.504952 2.153220 -1.439317 8 1 0 3.901982 0.846893 0.802325 9 1 0 1.962589 2.361569 0.504708 10 6 0 -0.501921 1.757923 -0.401105 11 6 0 -0.793333 -1.108713 -0.947303 12 1 0 1.516215 -2.486412 -0.511810 13 1 0 3.679745 -1.578499 0.293487 14 1 0 -0.836954 -2.211036 -0.906065 15 16 0 -2.118262 -0.395816 0.105528 16 8 0 -1.811911 -0.754263 1.485878 17 8 0 -1.817824 1.214141 -0.230106 18 1 0 -0.993966 -0.828496 -1.998199 19 1 0 -0.467960 2.606079 0.314651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766203 0.7856997 0.6574322 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 344.4179817394 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001483 0.000731 0.000226 Ang= 0.19 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) = -0.772244304306E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 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 -0.000006402 0.000004486 -0.000017720 2 6 -0.000023512 0.000087814 0.000164706 3 6 0.000051127 -0.000150785 0.000101889 4 6 0.000059870 0.000052838 -0.000008969 5 6 -0.000027503 0.000083183 0.000170149 6 6 0.000002564 -0.000041445 -0.000033115 7 1 -0.000040253 0.000079798 0.000000504 8 1 0.000002605 0.000002663 -0.000004099 9 1 0.000028068 -0.000022300 -0.000076849 10 6 0.000099325 -0.000059773 -0.000288615 11 6 -0.000012154 0.000057385 -0.000311235 12 1 0.000020040 -0.000028034 -0.000050392 13 1 -0.000002024 0.000008192 0.000021212 14 1 0.000010531 -0.000004205 -0.000103832 15 16 -0.000024779 -0.000133972 0.000083118 16 8 -0.000010222 0.000130759 0.000042957 17 8 -0.000088682 0.000007443 0.000296717 18 1 -0.000006919 0.000012721 0.000061929 19 1 -0.000031680 -0.000086770 -0.000048357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311235 RMS 0.000093678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178671 RMS 0.000057203 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.63D-05 DEPred=-1.08D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1281D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21103 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24777 0.31305 0.32505 0.32656 Eigenvalues --- 0.33034 0.33246 0.34521 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37593 0.39522 0.40648 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46258 Eigenvalues --- 0.92110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45183150D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08189 -1.08189 Iteration 1 RMS(Cart)= 0.01384700 RMS(Int)= 0.00010904 Iteration 2 RMS(Cart)= 0.00012951 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63688 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65188 -0.00002 0.00013 -0.00004 0.00008 2.65196 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05898 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66066 R7 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83602 R8 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R9 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R10 2.63636 0.00000 -0.00002 -0.00004 -0.00006 2.63630 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R14 2.70999 -0.00007 -0.00081 -0.00048 -0.00129 2.70870 R15 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R16 2.08617 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R17 3.47016 -0.00018 0.00055 -0.00172 -0.00116 3.46900 R18 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R19 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R20 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 A1 2.09337 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A2 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10289 A5 2.08796 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A6 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09260 A7 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08625 A8 2.07236 -0.00005 -0.00066 -0.00176 -0.00236 2.07001 A9 2.12419 0.00003 0.00077 0.00185 0.00253 2.12672 A10 2.08889 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A11 2.08861 -0.00002 0.00108 0.00168 0.00268 2.09130 A12 2.10542 -0.00001 -0.00068 -0.00153 -0.00217 2.10326 A13 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A14 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A15 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A16 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A17 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A18 2.09351 0.00001 0.00005 0.00005 0.00010 2.09361 A19 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A20 2.02520 0.00004 0.00190 0.00149 0.00329 2.02848 A21 1.95615 -0.00003 0.00053 -0.00083 -0.00028 1.95587 A22 1.81714 -0.00004 -0.00143 -0.00016 -0.00156 1.81558 A23 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90762 A24 1.81404 0.00006 0.00007 0.00063 0.00074 1.81478 A25 1.96576 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A26 1.89066 0.00015 0.00315 0.00352 0.00662 1.89728 A27 1.94311 -0.00004 -0.00122 -0.00052 -0.00174 1.94137 A28 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A29 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85561 A30 1.89182 -0.00007 -0.00178 -0.00066 -0.00243 1.88939 A31 1.87090 0.00005 0.00190 0.00050 0.00241 1.87331 A32 1.70025 -0.00002 0.00061 0.00036 0.00090 1.70115 A33 1.97022 -0.00011 -0.00129 -0.00199 -0.00327 1.96695 A34 2.15797 -0.00002 0.00048 0.00031 0.00069 2.15865 D1 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D2 3.13077 -0.00004 0.00188 -0.00343 -0.00156 3.12921 D3 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D4 -0.00361 -0.00003 0.00132 -0.00291 -0.00159 -0.00519 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00146 -0.00122 D6 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D7 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D8 -0.00013 -0.00001 0.00006 -0.00104 -0.00098 -0.00111 D9 0.01088 0.00001 0.00324 0.00000 0.00325 0.01413 D10 -3.11377 0.00000 0.00838 -0.00041 0.00796 -3.10581 D11 -3.12962 0.00005 -0.00071 0.00450 0.00380 -3.12583 D12 0.02891 0.00004 0.00444 0.00409 0.00851 0.03742 D13 -0.00260 -0.00002 -0.00147 -0.00154 -0.00301 -0.00561 D14 3.11456 -0.00004 0.00370 -0.00150 0.00221 3.11677 D15 3.12154 -0.00001 -0.00678 -0.00116 -0.00794 3.11360 D16 -0.04449 -0.00003 -0.00161 -0.00112 -0.00272 -0.04721 D17 1.59129 -0.00007 -0.01132 -0.01307 -0.02438 1.56691 D18 -2.62504 -0.00013 -0.01262 -0.01302 -0.02565 -2.65070 D19 -0.54511 -0.00003 -0.01071 -0.01173 -0.02246 -0.56757 D20 -1.53298 -0.00008 -0.00605 -0.01347 -0.01952 -1.55250 D21 0.53387 -0.00014 -0.00735 -0.01342 -0.02079 0.51308 D22 2.61380 -0.00005 -0.00544 -0.01213 -0.01759 2.59621 D23 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D24 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D25 -3.12374 0.00004 -0.00672 0.00196 -0.00475 -3.12849 D26 0.01377 0.00000 -0.00330 -0.00225 -0.00554 0.00823 D27 -2.90178 0.00007 0.00486 0.00919 0.01406 -2.88772 D28 -0.78000 0.00010 0.00744 0.00902 0.01648 -0.76353 D29 1.29852 0.00008 0.00652 0.01012 0.01663 1.31516 D30 0.21515 0.00005 0.01009 0.00925 0.01935 0.23449 D31 2.33692 0.00008 0.01266 0.00908 0.02177 2.35868 D32 -1.86774 0.00005 0.01175 0.01018 0.02192 -1.84582 D33 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D34 -3.14040 -0.00001 0.00226 -0.00104 0.00122 -3.13919 D35 -3.12947 0.00004 -0.00074 0.00321 0.00247 -3.12700 D36 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D37 -0.04837 0.00015 0.00931 0.01794 0.02726 -0.02111 D38 2.08159 0.00008 0.00816 0.01743 0.02559 2.10717 D39 -2.20423 0.00012 0.00741 0.01760 0.02501 -2.17922 D40 -1.00859 0.00004 -0.00462 -0.00301 -0.00764 -1.01622 D41 1.02988 -0.00007 -0.00519 -0.00488 -0.01010 1.01978 D42 1.14395 0.00006 -0.00250 -0.00316 -0.00565 1.13830 D43 -3.10077 -0.00006 -0.00308 -0.00503 -0.00812 -3.10889 D44 -3.11920 0.00005 -0.00395 -0.00405 -0.00800 -3.12719 D45 -1.08074 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D46 -0.65493 0.00000 -0.00303 -0.00873 -0.01173 -0.66666 D47 1.30409 0.00001 -0.00098 -0.00860 -0.00958 1.29450 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058142 0.001800 NO RMS Displacement 0.013842 0.001200 NO Predicted change in Energy=-1.623163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603781 -0.049537 0.008621 2 6 0 -1.556749 0.872135 -0.027644 3 6 0 -0.313972 0.560772 0.545047 4 6 0 -0.122016 -0.698699 1.144410 5 6 0 -1.177454 -1.625312 1.168190 6 6 0 -2.413058 -1.299635 0.608336 7 1 0 0.717497 2.238540 1.431180 8 1 0 -3.565574 0.200996 -0.434930 9 1 0 -1.707210 1.839427 -0.506044 10 6 0 0.767890 1.600666 0.523275 11 6 0 1.200442 -1.046961 1.724431 12 1 0 -1.029281 -2.603703 1.621486 13 1 0 -3.228041 -2.021629 0.631982 14 1 0 1.302485 -2.127207 1.927474 15 16 0 2.513928 -0.510101 0.559786 16 8 0 2.270184 -1.183881 -0.710577 17 8 0 2.115571 1.112519 0.516062 18 1 0 1.362289 -0.532554 2.690194 19 1 0 0.710569 2.243120 -0.380078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395375 0.000000 3 C 2.429703 1.403359 0.000000 4 C 2.805457 2.428928 1.407960 0.000000 5 C 2.421173 2.794839 2.431639 1.404680 0.000000 6 C 1.399564 2.419570 2.805580 2.428451 1.395070 7 H 4.276664 3.027775 2.159645 3.068289 4.311537 8 H 1.088370 2.156777 3.415071 3.893824 3.407127 9 H 2.153347 1.089568 2.163529 3.417444 3.884342 10 C 3.788958 2.497642 1.500759 2.542601 3.821937 11 C 4.290801 3.788773 2.503838 1.485464 2.509638 12 H 3.406486 3.883207 3.418229 2.163278 1.088430 13 H 2.160423 3.406200 3.894631 3.414692 2.156269 14 H 4.822616 4.581895 3.427721 2.164030 2.641686 15 S 5.167867 4.338901 3.023906 2.706576 3.903863 16 O 5.055642 4.397615 3.361290 3.065778 3.951054 17 O 4.886732 3.720126 2.491575 2.946545 4.331858 18 H 4.811845 4.228543 2.933747 2.149468 3.156091 19 H 4.048738 2.672927 2.176197 3.416367 4.574552 6 7 8 9 10 6 C 0.000000 7 H 4.795428 0.000000 8 H 2.160692 5.096926 0.000000 9 H 3.404963 3.129110 2.478514 0.000000 10 C 4.305509 1.110728 4.653616 2.691212 0.000000 11 C 3.790368 3.333729 5.379140 4.664835 2.939354 12 H 2.154507 5.151191 4.304412 4.972662 4.702404 13 H 1.089051 5.861316 2.488431 4.302997 5.394469 14 H 4.028679 4.432637 5.890626 5.542062 4.019279 15 S 4.990081 3.397282 6.201247 4.947149 2.739584 16 O 4.866793 4.325613 6.004160 5.000188 3.396024 17 O 5.131810 2.014938 5.831867 4.023275 1.433382 18 H 4.379017 3.111244 5.881185 5.026336 3.098302 19 H 4.825465 1.811278 4.739059 2.454483 1.109991 11 12 13 14 15 11 C 0.000000 12 H 2.721344 0.000000 13 H 4.664213 2.480418 0.000000 14 H 1.103890 2.399543 4.713291 0.000000 15 S 1.835718 4.250259 5.938025 2.439917 0.000000 16 O 2.663148 4.282625 5.721430 2.964054 1.458497 17 O 2.638365 4.992230 6.196008 3.626158 1.671376 18 H 1.106123 3.339372 5.246400 1.768683 2.421861 19 H 3.936187 5.524946 5.892792 4.977441 3.422817 16 17 18 19 16 O 0.000000 17 O 2.608065 0.000000 18 H 3.579629 2.828524 0.000000 19 H 3.779677 2.013791 4.189949 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 2.961721 0.455099 0.435227 2 6 0 1.865236 1.302051 0.269501 3 6 0 0.639374 0.797841 -0.191422 4 6 0 0.515286 -0.576474 -0.471086 5 6 0 1.620488 -1.424799 -0.292205 6 6 0 2.838341 -0.910144 0.152973 7 1 0 -0.487336 2.159238 -1.432868 8 1 0 3.909893 0.854670 0.789997 9 1 0 1.963641 2.362010 0.501796 10 6 0 -0.498516 1.754145 -0.398707 11 6 0 -0.788112 -1.122438 -0.928996 12 1 0 1.525087 -2.489423 -0.497521 13 1 0 3.692091 -1.572748 0.287509 14 1 0 -0.830780 -2.223807 -0.867857 15 16 0 -2.124673 -0.394119 0.097171 16 8 0 -1.838707 -0.732132 1.486842 17 8 0 -1.816942 1.211013 -0.252617 18 1 0 -0.982215 -0.862112 -1.986380 19 1 0 -0.473328 2.595329 0.325072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851504 0.7817147 0.6543094 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 344.2784872399 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003197 0.001194 0.000247 Ang= 0.39 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) = -0.772476864631E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 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 0.000019327 0.000000259 -0.000065611 2 6 -0.000061098 0.000117435 0.000029390 3 6 0.000109342 -0.000338524 0.000338700 4 6 0.000015332 0.000244083 -0.000054966 5 6 -0.000043589 -0.000062888 0.000017139 6 6 0.000034300 -0.000079122 -0.000082267 7 1 0.000011134 0.000234101 0.000174130 8 1 -0.000000657 0.000004845 0.000004422 9 1 -0.000008476 0.000018673 -0.000010698 10 6 0.000064740 -0.000062042 -0.000392062 11 6 0.000190092 0.000197733 -0.000252717 12 1 -0.000009622 -0.000020240 0.000010111 13 1 -0.000006151 0.000006035 0.000021855 14 1 0.000041481 -0.000140985 -0.000087055 15 16 -0.000103206 -0.000117006 0.000013250 16 8 -0.000153063 -0.000113213 -0.000054307 17 8 0.000059587 0.000058275 0.000518502 18 1 -0.000031230 0.000032330 0.000137316 19 1 -0.000128243 0.000020251 -0.000265132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518502 RMS 0.000145823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307889 RMS 0.000085268 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -2.33D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6976D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10322 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21217 0.21716 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25807 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35602 0.38687 0.39689 0.40800 Eigenvalues --- 0.41478 0.44521 0.45348 0.45805 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47228452D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78696 -0.76238 -0.02458 Iteration 1 RMS(Cart)= 0.01693013 RMS(Int)= 0.00019065 Iteration 2 RMS(Cart)= 0.00022050 RMS(Int)= 0.00006086 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65196 0.00008 0.00007 0.00044 0.00050 2.65246 R5 2.05898 0.00002 0.00004 0.00008 0.00012 2.05910 R6 2.66066 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.83602 0.00008 -0.00004 0.00073 0.00065 2.83668 R8 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R9 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R10 2.63630 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R11 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R13 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R14 2.70870 0.00007 -0.00103 -0.00040 -0.00145 2.70724 R15 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R16 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08655 R17 3.46900 -0.00031 -0.00090 -0.00149 -0.00235 3.46665 R18 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R19 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R20 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 A1 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A2 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10289 -0.00002 0.00045 0.00027 0.00068 2.10358 A5 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08728 A6 2.09260 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A7 2.08625 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A8 2.07001 -0.00017 -0.00187 -0.00190 -0.00362 2.06639 A9 2.12672 0.00016 0.00201 0.00213 0.00394 2.13066 A10 2.08847 0.00003 -0.00034 -0.00016 -0.00048 2.08798 A11 2.09130 0.00002 0.00214 0.00128 0.00326 2.09456 A12 2.10326 -0.00005 -0.00172 -0.00112 -0.00272 2.10054 A13 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10059 A14 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09153 A15 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A16 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A18 2.09361 0.00000 0.00008 0.00005 0.00013 2.09375 A19 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A20 2.02848 -0.00015 0.00263 0.00084 0.00319 2.03167 A21 1.95587 -0.00010 -0.00021 -0.00094 -0.00109 1.95479 A22 1.81558 0.00001 -0.00126 -0.00132 -0.00250 1.81308 A23 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A24 1.81478 0.00016 0.00058 0.00126 0.00194 1.81672 A25 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A26 1.89728 -0.00007 0.00528 0.00138 0.00658 1.90385 A27 1.94137 0.00001 -0.00139 -0.00030 -0.00169 1.93968 A28 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A29 1.85561 0.00002 -0.00030 0.00019 -0.00013 1.85548 A30 1.88939 0.00009 -0.00195 0.00039 -0.00156 1.88783 A31 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87516 A32 1.70115 0.00012 0.00072 -0.00005 0.00051 1.70165 A33 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96366 A34 2.15865 -0.00008 0.00055 -0.00060 -0.00035 2.15831 D1 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D2 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D3 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D4 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00249 D6 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D7 3.13318 0.00001 -0.00114 0.00069 -0.00045 3.13272 D8 -0.00111 -0.00001 -0.00077 -0.00043 -0.00120 -0.00231 D9 0.01413 -0.00003 0.00263 0.00097 0.00361 0.01774 D10 -3.10581 -0.00010 0.00646 -0.00015 0.00629 -3.09951 D11 -3.12583 0.00001 0.00297 -0.00064 0.00234 -3.12349 D12 0.03742 -0.00005 0.00680 -0.00176 0.00503 0.04245 D13 -0.00561 0.00002 -0.00240 -0.00018 -0.00258 -0.00819 D14 3.11677 -0.00004 0.00182 -0.00061 0.00122 3.11798 D15 3.11360 0.00008 -0.00640 0.00092 -0.00547 3.10813 D16 -0.04721 0.00002 -0.00218 0.00049 -0.00167 -0.04888 D17 1.56691 0.00000 -0.01944 -0.01231 -0.03172 1.53518 D18 -2.65070 -0.00002 -0.02047 -0.01345 -0.03394 -2.68464 D19 -0.56757 -0.00001 -0.01792 -0.01188 -0.02983 -0.59741 D20 -1.55250 -0.00006 -0.01550 -0.01343 -0.02891 -1.58141 D21 0.51308 -0.00009 -0.01653 -0.01456 -0.03113 0.48195 D22 2.59621 -0.00007 -0.01397 -0.01300 -0.02702 2.56919 D23 -0.00625 0.00001 0.00042 -0.00074 -0.00033 -0.00658 D24 3.13047 -0.00001 -0.00013 0.00119 0.00105 3.13152 D25 -3.12849 0.00007 -0.00389 -0.00034 -0.00421 -3.13270 D26 0.00823 0.00004 -0.00444 0.00159 -0.00283 0.00540 D27 -2.88772 0.00009 0.01117 0.00719 0.01839 -2.86933 D28 -0.76353 -0.00003 0.01314 0.00641 0.01960 -0.74393 D29 1.31516 0.00005 0.01324 0.00759 0.02082 1.33598 D30 0.23449 0.00004 0.01545 0.00677 0.02224 0.25673 D31 2.35868 -0.00008 0.01742 0.00599 0.02345 2.38213 D32 -1.84582 0.00000 0.01752 0.00716 0.02467 -1.82114 D33 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D34 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D35 -3.12700 0.00000 0.00192 -0.00104 0.00089 -3.12611 D36 0.00728 0.00002 0.00156 0.00008 0.00164 0.00892 D37 -0.02111 0.00009 0.02166 0.02060 0.04227 0.02116 D38 2.10717 0.00011 0.02032 0.02016 0.04044 2.14762 D39 -2.17922 0.00019 0.01985 0.02032 0.04018 -2.13904 D40 -1.01622 0.00003 -0.00611 -0.00054 -0.00668 -1.02290 D41 1.01978 0.00004 -0.00807 -0.00137 -0.00950 1.01028 D42 1.13830 -0.00004 -0.00451 -0.00109 -0.00559 1.13271 D43 -3.10889 -0.00003 -0.00646 -0.00192 -0.00841 -3.11730 D44 -3.12719 0.00000 -0.00638 -0.00122 -0.00758 -3.13477 D45 -1.09120 0.00001 -0.00833 -0.00205 -0.01039 -1.10159 D46 -0.66666 -0.00007 -0.00930 -0.01266 -0.02190 -0.68856 D47 1.29450 -0.00022 -0.00756 -0.01302 -0.02059 1.27392 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056061 0.001800 NO RMS Displacement 0.016917 0.001200 NO Predicted change in Energy=-1.451648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607140 -0.046779 0.014981 2 6 0 -1.556695 0.870600 -0.028597 3 6 0 -0.312353 0.557164 0.540196 4 6 0 -0.121243 -0.702391 1.139414 5 6 0 -1.180191 -1.625250 1.169416 6 6 0 -2.418013 -1.296143 0.616611 7 1 0 0.697337 2.256779 1.407954 8 1 0 -3.570381 0.206821 -0.423629 9 1 0 -1.706027 1.837194 -0.508896 10 6 0 0.767143 1.599928 0.514812 11 6 0 1.200226 -1.057084 1.718040 12 1 0 -1.033256 -2.603533 1.623479 13 1 0 -3.235939 -2.014460 0.647890 14 1 0 1.302794 -2.140899 1.902396 15 16 0 2.523812 -0.499851 0.576595 16 8 0 2.299850 -1.156640 -0.706194 17 8 0 2.116843 1.120598 0.545324 18 1 0 1.354728 -0.559799 2.694347 19 1 0 0.722222 2.222702 -0.402936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395319 0.000000 3 C 2.430358 1.403622 0.000000 4 C 2.806040 2.428800 1.407857 0.000000 5 C 2.420842 2.793968 2.431459 1.404970 0.000000 6 C 1.399514 2.419284 2.806134 2.429201 1.395030 7 H 4.262197 3.010953 2.158975 3.082024 4.318815 8 H 1.088359 2.156753 3.415618 3.894396 3.406947 9 H 2.153092 1.089630 2.163654 3.417303 3.883524 10 C 3.787777 2.495483 1.501104 2.545590 3.823923 11 C 4.291522 3.790425 2.506194 1.485563 2.508024 12 H 3.406079 3.882389 3.418071 2.163430 1.088485 13 H 2.160493 3.406033 3.895150 3.415326 2.156287 14 H 4.820297 4.579797 3.426927 2.163176 2.639767 15 S 5.181443 4.346831 3.026953 2.711846 3.916325 16 O 5.082365 4.409283 3.363661 3.078036 3.980979 17 O 4.894900 3.726495 2.493688 2.947076 4.335851 18 H 4.810259 4.235192 2.944000 2.148637 3.144267 19 H 4.050908 2.676150 2.175745 3.412689 4.571456 6 7 8 9 10 6 C 0.000000 7 H 4.791126 0.000000 8 H 2.160776 5.076460 0.000000 9 H 3.404628 3.102665 2.478145 0.000000 10 C 4.306136 1.110869 4.651401 2.687163 0.000000 11 C 3.789716 3.366116 5.379860 4.667162 2.948734 12 H 2.154206 5.163723 4.304155 4.971892 4.705280 13 H 1.089018 5.855923 2.488794 4.302792 5.395013 14 H 4.026321 4.466612 5.888125 5.540087 4.025680 15 S 5.005729 3.409719 6.216030 4.952940 2.738390 16 O 4.901786 4.323089 6.033115 5.004900 3.382116 17 O 5.139128 2.012470 5.841093 4.029792 1.432612 18 H 4.369527 3.165451 5.879301 5.037318 3.124108 19 H 4.825228 1.811382 4.742431 2.460943 1.110013 11 12 13 14 15 11 C 0.000000 12 H 2.718251 0.000000 13 H 4.662762 2.480039 0.000000 14 H 1.104157 2.397698 4.710612 0.000000 15 S 1.834472 4.263118 5.955993 2.437554 0.000000 16 O 2.663831 4.316303 5.763190 2.961018 1.458450 17 O 2.637755 4.995467 6.204142 3.625146 1.671065 18 H 1.106498 3.320553 5.232422 1.769113 2.419758 19 H 3.934975 5.520925 5.892777 4.969169 3.408446 16 17 18 19 16 O 0.000000 17 O 2.604918 0.000000 18 H 3.579547 2.832465 0.000000 19 H 3.741768 2.014645 4.211359 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 2.968651 0.460484 0.427770 2 6 0 1.867697 1.302482 0.266973 3 6 0 0.640512 0.792963 -0.185310 4 6 0 0.518772 -0.583033 -0.457115 5 6 0 1.628596 -1.426572 -0.281980 6 6 0 2.848297 -0.906123 0.151114 7 1 0 -0.469000 2.172817 -1.420688 8 1 0 3.917976 0.865114 0.773577 9 1 0 1.963891 2.363560 0.495346 10 6 0 -0.496706 1.750377 -0.393650 11 6 0 -0.783103 -1.139085 -0.907476 12 1 0 1.535594 -2.492451 -0.482114 13 1 0 3.705794 -1.564972 0.279862 14 1 0 -0.824441 -2.239092 -0.821229 15 16 0 -2.130717 -0.393390 0.089100 16 8 0 -1.863213 -0.704968 1.488542 17 8 0 -1.816923 1.205537 -0.281606 18 1 0 -0.970622 -0.903586 -1.972236 19 1 0 -0.482925 2.579335 0.344433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943811 0.7779059 0.6512925 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 344.1477205607 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 0.001093 0.000053 Ang= 0.46 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) = -0.772707707106E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 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 0.000085736 0.000041052 -0.000100994 2 6 -0.000102802 0.000142365 0.000083067 3 6 0.000192120 -0.000409978 0.000451697 4 6 -0.000020401 0.000324622 -0.000177689 5 6 -0.000049438 -0.000031617 0.000018731 6 6 0.000111223 -0.000103308 -0.000060800 7 1 0.000041964 0.000283116 0.000193948 8 1 0.000004727 -0.000008943 -0.000019570 9 1 -0.000007126 0.000017082 0.000017389 10 6 -0.000100228 -0.000078200 -0.000460452 11 6 0.000200147 0.000212761 -0.000076012 12 1 0.000002387 -0.000004674 0.000002276 13 1 0.000006009 -0.000012990 -0.000024173 14 1 0.000017160 -0.000144719 -0.000040408 15 16 -0.000046475 -0.000051137 -0.000112327 16 8 -0.000238341 -0.000332423 -0.000193617 17 8 0.000166339 0.000135953 0.000737158 18 1 -0.000069347 0.000004536 0.000093492 19 1 -0.000193654 0.000016501 -0.000331717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737158 RMS 0.000190597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370721 RMS 0.000126991 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6833D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00062 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21482 0.21773 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26314 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35597 0.39245 0.40253 0.41469 Eigenvalues --- 0.41934 0.44719 0.45346 0.45805 0.46621 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15142872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93309 -0.26356 -0.94951 0.27998 Iteration 1 RMS(Cart)= 0.03152509 RMS(Int)= 0.00071946 Iteration 2 RMS(Cart)= 0.00082089 RMS(Int)= 0.00025867 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R4 2.65246 0.00005 0.00049 0.00043 0.00085 2.65331 R5 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R8 2.65501 0.00002 0.00054 0.00031 0.00080 2.65581 R9 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80771 R10 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R11 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R12 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R13 2.09924 0.00032 0.00020 0.00029 0.00049 2.09973 R14 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R15 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R16 2.08655 0.00014 0.00040 0.00066 0.00106 2.08761 R17 3.46665 -0.00025 -0.00311 -0.00110 -0.00404 3.46261 R18 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R19 2.75607 0.00036 -0.00026 0.00045 0.00019 2.75626 R20 3.15786 0.00026 -0.00097 0.00029 -0.00066 3.15720 A1 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A2 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A5 2.08728 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A6 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A7 2.08587 0.00002 -0.00048 -0.00025 -0.00056 2.08531 A8 2.06639 -0.00026 -0.00478 -0.00265 -0.00678 2.05961 A9 2.13066 0.00024 0.00517 0.00293 0.00727 2.13792 A10 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A11 2.09456 0.00007 0.00456 0.00175 0.00574 2.10030 A12 2.10054 -0.00012 -0.00381 -0.00160 -0.00491 2.09563 A13 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A14 2.09153 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A15 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A16 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A17 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A18 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A19 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A20 2.03167 -0.00023 0.00468 0.00123 0.00467 2.03634 A21 1.95479 -0.00017 -0.00134 -0.00147 -0.00256 1.95222 A22 1.81308 0.00003 -0.00301 -0.00225 -0.00494 1.80813 A23 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90757 A24 1.81672 0.00021 0.00229 0.00208 0.00483 1.82156 A25 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95987 A26 1.90385 -0.00021 0.00975 0.00153 0.01098 1.91483 A27 1.93968 0.00002 -0.00242 -0.00087 -0.00328 1.93640 A28 1.91243 -0.00004 -0.00249 -0.00040 -0.00272 1.90971 A29 1.85548 -0.00001 -0.00021 -0.00006 -0.00033 1.85515 A30 1.88783 0.00021 -0.00262 0.00046 -0.00216 1.88567 A31 1.87516 -0.00033 0.00285 0.00010 0.00300 1.87816 A32 1.70165 0.00014 0.00092 -0.00079 -0.00055 1.70111 A33 1.96366 0.00014 -0.00493 -0.00029 -0.00512 1.95854 A34 2.15831 -0.00015 0.00001 -0.00136 -0.00268 2.15563 D1 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01392 D2 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D3 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D4 -0.00643 -0.00002 -0.00256 0.00082 -0.00175 -0.00819 D5 -0.00249 0.00002 -0.00192 -0.00007 -0.00199 -0.00448 D6 -3.13752 0.00000 -0.00242 -0.00011 -0.00251 -3.14003 D7 3.13272 0.00001 -0.00129 0.00011 -0.00119 3.13153 D8 -0.00231 0.00000 -0.00179 0.00007 -0.00172 -0.00402 D9 0.01774 -0.00009 0.00470 -0.00026 0.00447 0.02221 D10 -3.09951 -0.00018 0.00903 -0.00149 0.00748 -3.09204 D11 -3.12349 0.00000 0.00491 -0.00099 0.00395 -3.11954 D12 0.04245 -0.00009 0.00924 -0.00222 0.00695 0.04940 D13 -0.00819 0.00004 -0.00405 0.00005 -0.00399 -0.01218 D14 3.11798 -0.00002 0.00165 0.00077 0.00243 3.12041 D15 3.10813 0.00012 -0.00866 0.00125 -0.00735 3.10079 D16 -0.04888 0.00006 -0.00296 0.00196 -0.00093 -0.04981 D17 1.53518 0.00004 -0.04300 -0.01893 -0.06179 1.47340 D18 -2.68464 0.00004 -0.04558 -0.02088 -0.06655 -2.75119 D19 -0.59741 0.00002 -0.04010 -0.01835 -0.05861 -0.65602 D20 -1.58141 -0.00005 -0.03848 -0.02014 -0.05856 -1.63997 D21 0.48195 -0.00004 -0.04106 -0.02209 -0.06332 0.41863 D22 2.56919 -0.00007 -0.03558 -0.01956 -0.05538 2.51380 D23 -0.00658 0.00005 0.00045 0.00015 0.00058 -0.00601 D24 3.13152 -0.00002 0.00033 0.00096 0.00126 3.13278 D25 -3.13270 0.00011 -0.00537 -0.00060 -0.00592 -3.13862 D26 0.00540 0.00003 -0.00550 0.00021 -0.00523 0.00017 D27 -2.86933 0.00005 0.02531 0.00801 0.03341 -2.83592 D28 -0.74393 -0.00013 0.02740 0.00813 0.03572 -0.70821 D29 1.33598 0.00002 0.02888 0.00914 0.03802 1.37400 D30 0.25673 -0.00001 0.03110 0.00874 0.03989 0.29663 D31 2.38213 -0.00019 0.03318 0.00887 0.04220 2.42434 D32 -1.82114 -0.00004 0.03466 0.00987 0.04450 -1.77664 D33 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D34 -3.13617 -0.00006 0.00305 -0.00010 0.00296 -3.13321 D35 -3.12611 0.00000 0.00267 -0.00095 0.00175 -3.12436 D36 0.00892 0.00001 0.00317 -0.00091 0.00227 0.01119 D37 0.02116 0.00006 0.05528 0.03091 0.08616 0.10733 D38 2.14762 0.00014 0.05276 0.03025 0.08282 2.23044 D39 -2.13904 0.00026 0.05232 0.03043 0.08275 -2.05629 D40 -1.02290 0.00000 -0.01015 -0.00056 -0.01077 -1.03366 D41 1.01028 0.00012 -0.01428 -0.00117 -0.01568 0.99460 D42 1.13271 -0.00011 -0.00835 -0.00065 -0.00897 1.12374 D43 -3.11730 0.00000 -0.01248 -0.00126 -0.01388 -3.13117 D44 -3.13477 -0.00003 -0.01140 -0.00068 -0.01198 3.13644 D45 -1.10159 0.00008 -0.01553 -0.00129 -0.01689 -1.11848 D46 -0.68856 -0.00012 -0.02750 -0.01926 -0.04651 -0.73507 D47 1.27392 -0.00037 -0.02537 -0.01963 -0.04501 1.22890 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108377 0.001800 NO RMS Displacement 0.031453 0.001200 NO Predicted change in Energy=-2.516846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612754 -0.041447 0.027100 2 6 0 -1.556922 0.868806 -0.027827 3 6 0 -0.309591 0.550966 0.533031 4 6 0 -0.119936 -0.708782 1.131229 5 6 0 -1.184867 -1.624962 1.172139 6 6 0 -2.426132 -1.290028 0.631089 7 1 0 0.661081 2.292165 1.359808 8 1 0 -3.578137 0.217273 -0.403690 9 1 0 -1.704333 1.834464 -0.510795 10 6 0 0.766276 1.597835 0.498738 11 6 0 1.199978 -1.075296 1.706582 12 1 0 -1.039708 -2.603403 1.626605 13 1 0 -3.248457 -2.002612 0.673781 14 1 0 1.303813 -2.164865 1.856438 15 16 0 2.539929 -0.481168 0.607038 16 8 0 2.349241 -1.104719 -0.697641 17 8 0 2.116608 1.135025 0.602674 18 1 0 1.341091 -0.610151 2.701250 19 1 0 0.746541 2.179854 -0.446345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395120 0.000000 3 C 2.431354 1.404072 0.000000 4 C 2.806881 2.428400 1.407400 0.000000 5 C 2.420227 2.792351 2.430891 1.405396 0.000000 6 C 1.399494 2.418731 2.806888 2.430335 1.394868 7 H 4.235547 2.978426 2.158134 3.109328 4.334355 8 H 1.088338 2.156636 3.416459 3.895216 3.406584 9 H 2.152581 1.089717 2.163849 3.416820 3.881977 10 C 3.785173 2.491186 1.501533 2.550667 3.827121 11 C 4.292602 3.793179 2.510129 1.485778 2.505044 12 H 3.405364 3.880836 3.417458 2.163554 1.088556 13 H 2.160666 3.405669 3.895832 3.416270 2.156243 14 H 4.816106 4.575743 3.424940 2.161751 2.636909 15 S 5.203828 4.360009 3.031591 2.720564 3.937221 16 O 5.126129 4.427365 3.365298 3.098123 4.031954 17 O 4.907366 3.736740 2.496480 2.946374 4.340686 18 H 4.807015 4.246605 2.962114 2.146927 3.122256 19 H 4.055021 2.683272 2.174366 3.403490 4.563601 6 7 8 9 10 6 C 0.000000 7 H 4.784770 0.000000 8 H 2.160981 5.038460 0.000000 9 H 3.404019 3.050218 2.477483 0.000000 10 C 4.306825 1.111127 4.646962 2.679377 0.000000 11 C 3.788333 3.427894 5.380926 4.671026 2.965234 12 H 2.153642 5.189456 4.303711 4.970399 4.709996 13 H 1.088952 5.848096 2.489482 4.302405 5.395548 14 H 4.022351 4.530438 5.883553 5.536006 4.036113 15 S 5.031560 3.433383 6.240202 4.962405 2.734928 16 O 4.960247 4.315299 6.080122 5.010506 3.352745 17 O 5.149580 2.007682 5.855353 4.040868 1.431220 18 H 4.351984 3.268841 5.875720 5.056479 3.171226 19 H 4.823567 1.811659 4.749356 2.475930 1.110098 11 12 13 14 15 11 C 0.000000 12 H 2.712508 0.000000 13 H 4.659954 2.479394 0.000000 14 H 1.104717 2.395252 4.706184 0.000000 15 S 1.832335 4.284530 5.985370 2.433890 0.000000 16 O 2.664950 4.374146 5.832773 2.956375 1.458548 17 O 2.635211 4.998660 6.215604 3.622407 1.670718 18 H 1.107086 3.285745 5.207065 1.769812 2.416522 19 H 3.928957 5.510658 5.891325 4.948732 3.377410 16 17 18 19 16 O 0.000000 17 O 2.600267 0.000000 18 H 3.579585 2.837443 0.000000 19 H 3.663361 2.017224 4.247938 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 2.979977 0.470502 0.413555 2 6 0 1.871531 1.303754 0.260591 3 6 0 0.641864 0.784377 -0.174822 4 6 0 0.524513 -0.594280 -0.432326 5 6 0 1.642494 -1.429201 -0.264507 6 6 0 2.864940 -0.898660 0.147570 7 1 0 -0.437739 2.202354 -1.391926 8 1 0 3.930899 0.883937 0.744161 9 1 0 1.963679 2.366845 0.481564 10 6 0 -0.494966 1.743240 -0.381707 11 6 0 -0.774764 -1.168446 -0.867927 12 1 0 1.553560 -2.497311 -0.454733 13 1 0 3.728464 -1.551125 0.267707 14 1 0 -0.813669 -2.264611 -0.736355 15 16 0 -2.140606 -0.392775 0.075610 16 8 0 -1.903746 -0.654696 1.490763 17 8 0 -1.815581 1.193416 -0.336283 18 1 0 -0.950468 -0.978412 -1.944335 19 1 0 -0.503954 2.545265 0.385752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111260 0.7717619 0.6464624 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 343.9603673378 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006948 0.001805 -0.000008 Ang= 0.82 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) = -0.773077620016E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 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 0.000143407 0.000070465 -0.000149802 2 6 -0.000200226 0.000163242 0.000038221 3 6 0.000217968 -0.000411334 0.000645344 4 6 0.000009361 0.000395670 -0.000248452 5 6 -0.000088088 -0.000108321 -0.000053395 6 6 0.000185614 -0.000135779 -0.000059067 7 1 0.000091744 0.000374908 0.000214358 8 1 0.000000142 -0.000025546 -0.000030761 9 1 -0.000017385 0.000037536 0.000086868 10 6 -0.000301233 0.000030533 -0.000635879 11 6 0.000206449 0.000070903 0.000189483 12 1 0.000004797 0.000014645 0.000027807 13 1 0.000007283 -0.000029488 -0.000069130 14 1 -0.000014954 -0.000104346 0.000013680 15 16 0.000081548 -0.000041072 -0.000263451 16 8 -0.000341338 -0.000616346 -0.000387771 17 8 0.000350163 0.000333899 0.001080719 18 1 -0.000083409 -0.000021299 0.000035408 19 1 -0.000251845 0.000001730 -0.000434179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080719 RMS 0.000272640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654985 RMS 0.000198330 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.70D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1946D-01 7.2598D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02241 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08802 0.09672 0.10478 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17566 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26296 0.31468 0.32517 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35177 0.39261 0.40626 0.41461 Eigenvalues --- 0.43587 0.44793 0.45440 0.45816 0.47067 Eigenvalues --- 0.94764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40248970D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.79973 9.20985 -2.68125 -2.77623 1.04736 Iteration 1 RMS(Cart)= 0.05423876 RMS(Int)= 0.00241040 Iteration 2 RMS(Cart)= 0.00269386 RMS(Int)= 0.00100859 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00100859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63739 R2 2.64466 0.00007 -0.00037 0.00006 0.00011 2.64477 R3 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R4 2.65331 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R5 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R6 2.65960 -0.00021 0.00292 -0.00200 0.00020 2.65980 R7 2.83749 0.00003 -0.00117 -0.00089 -0.00275 2.83473 R8 2.65581 0.00004 -0.00142 -0.00023 -0.00182 2.65399 R9 2.80771 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R10 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R11 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 2.09973 0.00039 -0.00106 0.00054 -0.00052 2.09921 R14 2.70461 0.00046 0.00477 -0.00171 0.00254 2.70716 R15 2.09778 0.00038 -0.00107 0.00082 -0.00024 2.09754 R16 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R17 3.46261 -0.00015 0.00646 -0.00196 0.00521 3.46783 R18 2.09209 0.00001 -0.00160 0.00055 -0.00106 2.09103 R19 2.75626 0.00065 -0.00172 0.00042 -0.00130 2.75496 R20 3.15720 0.00058 -0.00043 -0.00120 -0.00146 3.15574 A1 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A2 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A3 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A4 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A5 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A6 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A7 2.08531 0.00000 0.00075 0.00024 0.00165 2.08697 A8 2.05961 -0.00034 0.01316 -0.00240 0.01327 2.07287 A9 2.13792 0.00035 -0.01388 0.00208 -0.01500 2.12292 A10 2.08722 0.00005 0.00107 0.00010 0.00135 2.08857 A11 2.10030 0.00017 -0.00959 0.00019 -0.01159 2.08871 A12 2.09563 -0.00022 0.00850 -0.00028 0.01015 2.10578 A13 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A14 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A15 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A16 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A17 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A18 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A19 1.92851 0.00028 0.00031 0.00034 0.00173 1.93024 A20 2.03634 -0.00035 -0.00450 -0.00016 -0.00947 2.02687 A21 1.95222 -0.00024 0.00651 -0.00151 0.00600 1.95823 A22 1.80813 0.00004 0.01137 -0.00174 0.01080 1.81894 A23 1.90757 0.00001 -0.00038 0.00061 -0.00007 1.90750 A24 1.82156 0.00029 -0.01342 0.00260 -0.00894 1.81261 A25 1.95987 0.00008 0.00460 -0.00061 0.00450 1.96437 A26 1.91483 -0.00040 -0.01529 0.00036 -0.01600 1.89883 A27 1.93640 0.00007 0.00649 -0.00110 0.00540 1.94180 A28 1.90971 -0.00001 0.00284 -0.00100 0.00252 1.91223 A29 1.85515 -0.00005 0.00095 0.00024 0.00100 1.85614 A30 1.88567 0.00033 0.00099 0.00221 0.00315 1.88882 A31 1.87816 -0.00053 -0.00387 0.00017 -0.00350 1.87466 A32 1.70111 0.00024 0.00582 -0.00202 0.00124 1.70235 A33 1.95854 0.00028 0.00565 -0.00042 0.00559 1.96413 A34 2.15563 -0.00026 0.01206 -0.00192 0.00485 2.16048 D1 -0.01392 0.00010 -0.00013 0.00108 0.00086 -0.01306 D2 3.12783 -0.00002 -0.00182 0.00144 -0.00048 3.12735 D3 3.13325 0.00011 0.00062 0.00087 0.00147 3.13472 D4 -0.00819 -0.00001 -0.00107 0.00122 0.00012 -0.00806 D5 -0.00448 0.00004 0.00234 -0.00088 0.00146 -0.00301 D6 -3.14003 0.00002 0.00194 -0.00024 0.00177 -3.13827 D7 3.13153 0.00003 0.00159 -0.00066 0.00086 3.13239 D8 -0.00402 0.00001 0.00119 -0.00003 0.00116 -0.00286 D9 0.02221 -0.00016 -0.00305 -0.00042 -0.00337 0.01884 D10 -3.09204 -0.00030 -0.00249 0.00264 -0.00010 -3.09214 D11 -3.11954 -0.00003 -0.00136 -0.00077 -0.00202 -3.12156 D12 0.04940 -0.00017 -0.00079 0.00228 0.00125 0.05065 D13 -0.01218 0.00007 0.00397 -0.00044 0.00353 -0.00864 D14 3.12041 -0.00001 -0.00607 0.00186 -0.00424 3.11617 D15 3.10079 0.00020 0.00399 -0.00371 0.00064 3.10143 D16 -0.04981 0.00012 -0.00604 -0.00141 -0.00713 -0.05694 D17 1.47340 0.00009 0.12547 -0.01469 0.11133 1.58472 D18 -2.75119 0.00011 0.13761 -0.01682 0.12029 -2.63090 D19 -0.65602 0.00004 0.12130 -0.01467 0.10601 -0.55001 D20 -1.63997 -0.00005 0.12569 -0.01151 0.11438 -1.52559 D21 0.41863 -0.00003 0.13783 -0.01364 0.12334 0.54197 D22 2.51380 -0.00010 0.12152 -0.01149 0.10905 2.62286 D23 -0.00601 0.00008 -0.00181 0.00064 -0.00126 -0.00727 D24 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D25 -3.13862 0.00015 0.00814 -0.00166 0.00670 -3.13192 D26 0.00017 0.00005 0.00624 -0.00105 0.00541 0.00558 D27 -2.83592 0.00000 -0.05964 0.00728 -0.05202 -2.88794 D28 -0.70821 -0.00024 -0.06370 0.00585 -0.05704 -0.76525 D29 1.37400 -0.00003 -0.06820 0.00813 -0.06001 1.31399 D30 0.29663 -0.00008 -0.06971 0.00960 -0.05991 0.23671 D31 2.42434 -0.00031 -0.07376 0.00816 -0.06493 2.35940 D32 -1.77664 -0.00011 -0.07826 0.01044 -0.06791 -1.84455 D33 0.01442 -0.00013 -0.00138 0.00002 -0.00126 0.01316 D34 -3.13321 -0.00011 -0.00098 -0.00062 -0.00156 -3.13477 D35 -3.12436 -0.00003 0.00052 -0.00059 0.00003 -3.12434 D36 0.01119 0.00000 0.00092 -0.00122 -0.00028 0.01092 D37 0.10733 0.00002 -0.18903 0.02371 -0.16524 -0.05791 D38 2.23044 0.00020 -0.18283 0.02276 -0.16075 2.06969 D39 -2.05629 0.00033 -0.18391 0.02375 -0.16009 -2.21638 D40 -1.03366 -0.00004 0.01349 0.00324 0.01648 -1.01719 D41 0.99460 0.00021 0.02092 0.00199 0.02204 1.01664 D42 1.12374 -0.00021 0.01103 0.00205 0.01324 1.13699 D43 -3.13117 0.00004 0.01846 0.00080 0.01880 -3.11237 D44 3.13644 -0.00009 0.01408 0.00301 0.01749 -3.12926 D45 -1.11848 0.00016 0.02152 0.00176 0.02305 -1.09543 D46 -0.73507 -0.00019 0.10932 -0.01736 0.09283 -0.64224 D47 1.22890 -0.00057 0.10966 -0.01829 0.09127 1.32017 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.194493 0.001800 NO RMS Displacement 0.054439 0.001200 NO Predicted change in Energy=-1.654208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603917 -0.050611 0.005501 2 6 0 -1.554959 0.869049 -0.036167 3 6 0 -0.313693 0.558563 0.539074 4 6 0 -0.122292 -0.699065 1.141410 5 6 0 -1.178357 -1.624479 1.169130 6 6 0 -2.414877 -1.298236 0.610851 7 1 0 0.721661 2.217921 1.450724 8 1 0 -3.565864 0.200326 -0.437453 9 1 0 -1.703508 1.833774 -0.520472 10 6 0 0.766921 1.598951 0.529408 11 6 0 1.200742 -1.042375 1.722290 12 1 0 -1.030905 -2.602008 1.624615 13 1 0 -3.231793 -2.017779 0.641159 14 1 0 1.305182 -2.121887 1.928917 15 16 0 2.514336 -0.509947 0.556717 16 8 0 2.274849 -1.189773 -0.710501 17 8 0 2.113170 1.110094 0.499753 18 1 0 1.362452 -0.523662 2.686233 19 1 0 0.704568 2.260100 -0.359987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.429181 1.402870 0.000000 4 C 2.805217 2.428621 1.407505 0.000000 5 C 2.421428 2.795040 2.431108 1.404434 0.000000 6 C 1.399555 2.419756 2.804966 2.428260 1.395382 7 H 4.277193 3.035342 2.157900 3.052333 4.295742 8 H 1.088356 2.156840 3.414463 3.893572 3.407523 9 H 2.153669 1.089638 2.163419 3.417216 3.884591 10 C 3.789206 2.498751 1.500076 2.538921 3.818881 11 C 4.290266 3.786766 2.501303 1.485160 2.510964 12 H 3.406687 3.883434 3.417894 2.163390 1.088472 13 H 2.160564 3.406511 3.894004 3.414419 2.156395 14 H 4.823979 4.581229 3.425965 2.163856 2.644363 15 S 5.168302 4.337315 3.023206 2.707294 3.905537 16 O 5.060900 4.400103 3.364323 3.068657 3.955580 17 O 4.882872 3.714900 2.489056 2.946535 4.331294 18 H 4.810633 4.226393 2.931035 2.149816 3.157390 19 H 4.052041 2.673077 2.177244 3.419729 4.579690 6 7 8 9 10 6 C 0.000000 7 H 4.786086 0.000000 8 H 2.160880 5.100860 0.000000 9 H 3.405206 3.148750 2.478591 0.000000 10 C 4.303971 1.110853 4.654460 2.694514 0.000000 11 C 3.791235 3.306478 5.378598 4.662282 2.930489 12 H 2.154742 5.131612 4.304789 4.972921 4.698905 13 H 1.089041 5.850329 2.488974 4.303428 5.392860 14 H 4.031692 4.404895 5.892323 5.540666 4.011607 15 S 4.992142 3.384405 6.201750 4.944044 2.738915 16 O 4.873527 4.323849 6.010063 5.000527 3.404145 17 O 5.129874 2.016910 5.827303 4.016416 1.432567 18 H 4.378972 3.074635 5.879615 5.024000 3.084159 19 H 4.830654 1.811283 4.741862 2.450783 1.109969 11 12 13 14 15 11 C 0.000000 12 H 2.724379 0.000000 13 H 4.665578 2.480406 0.000000 14 H 1.104061 2.404251 4.717341 0.000000 15 S 1.835095 4.252748 5.941270 2.437897 0.000000 16 O 2.663439 4.286629 5.730243 2.962367 1.457861 17 O 2.638228 4.993018 6.194531 3.625060 1.669943 18 H 1.106526 3.342860 5.246123 1.769500 2.421129 19 H 3.935531 5.530877 5.898938 4.980124 3.433478 16 17 18 19 16 O 0.000000 17 O 2.603890 0.000000 18 H 3.579661 2.830801 0.000000 19 H 3.806609 2.011424 4.178709 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 2.961757 0.454623 0.437988 2 6 0 1.863854 1.300916 0.276056 3 6 0 0.639725 0.796822 -0.188099 4 6 0 0.515964 -0.576676 -0.469626 5 6 0 1.621324 -1.424837 -0.292892 6 6 0 2.839793 -0.909774 0.151109 7 1 0 -0.488449 2.132928 -1.452448 8 1 0 3.909846 0.854607 0.792473 9 1 0 1.960586 2.359940 0.513593 10 6 0 -0.496542 1.750839 -0.409405 11 6 0 -0.788019 -1.118255 -0.930085 12 1 0 1.526488 -2.489321 -0.499409 13 1 0 3.695016 -1.571565 0.280094 14 1 0 -0.833483 -2.219814 -0.871330 15 16 0 -2.125169 -0.392476 0.095998 16 8 0 -1.844473 -0.735800 1.484773 17 8 0 -1.813703 1.212983 -0.241940 18 1 0 -0.981194 -0.854481 -1.987206 19 1 0 -0.467831 2.607902 0.295328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871201 0.7813164 0.6543077 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 344.3120384456 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011061 -0.002654 0.000101 Ang= -1.30 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) = -0.772017741227E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9978 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 0.000120799 0.000003398 -0.000083802 2 6 -0.000388417 0.000122089 -0.000161074 3 6 -0.000225091 0.000101757 0.000509893 4 6 0.000010769 -0.000123047 0.000174400 5 6 -0.000173461 -0.000199642 -0.000045392 6 6 0.000192653 -0.000042858 -0.000044911 7 1 0.000085930 0.000263345 0.000138655 8 1 0.000009741 -0.000036531 -0.000022156 9 1 -0.000017144 0.000013229 0.000069878 10 6 -0.000168247 0.000375555 -0.000642779 11 6 0.000285744 -0.000276126 0.000181730 12 1 -0.000004194 0.000029594 0.000022029 13 1 0.000014495 -0.000007046 -0.000050478 14 1 -0.000055492 -0.000117390 0.000022542 15 16 0.000180785 -0.000180344 0.000018166 16 8 -0.000240528 -0.000541128 -0.000420957 17 8 0.000681471 0.000673590 0.000612445 18 1 -0.000125704 -0.000099833 -0.000002488 19 1 -0.000184109 0.000041388 -0.000275701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681471 RMS 0.000251844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908763 RMS 0.000208382 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00747 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06455 0.07112 Eigenvalues --- 0.07606 0.09512 0.10380 0.12303 0.12440 Eigenvalues --- 0.14633 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24729 0.32347 0.32504 0.32883 Eigenvalues --- 0.33129 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37450 0.39718 0.41453 Eigenvalues --- 0.43782 0.45079 0.45795 0.46228 0.57844 Eigenvalues --- 0.92278 Eigenvalue 1 is 6.06D-05 Eigenvector: D37 D38 D39 D21 D18 1 0.37910 0.37399 0.37115 -0.27475 -0.26479 D20 D17 D22 D19 D46 1 -0.25732 -0.24735 -0.24424 -0.23427 -0.22888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94909840D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.131D+01 DidBck=T Rises=F En-DIIS coefs: 0.33044 0.00000 0.00000 0.00000 0.66956 Iteration 1 RMS(Cart)= 0.11428421 RMS(Int)= 0.24429428 Iteration 2 RMS(Cart)= 0.09659265 RMS(Int)= 0.17450464 Iteration 3 RMS(Cart)= 0.06953920 RMS(Int)= 0.11036977 Iteration 4 RMS(Cart)= 0.06654109 RMS(Int)= 0.05581833 Iteration 5 RMS(Cart)= 0.03832199 RMS(Int)= 0.03371380 Iteration 6 RMS(Cart)= 0.00729532 RMS(Int)= 0.03327059 Iteration 7 RMS(Cart)= 0.00024899 RMS(Int)= 0.03327017 Iteration 8 RMS(Cart)= 0.00001082 RMS(Int)= 0.03327017 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.03327017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R2 2.64477 0.00003 0.00011 -0.00044 0.01249 2.65726 R3 2.05670 -0.00001 0.00002 0.00008 0.00011 2.05680 R4 2.65104 0.00033 0.00056 0.01709 0.00916 2.66020 R5 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R6 2.65980 0.00056 0.00063 -0.00398 -0.01120 2.64860 R7 2.83473 0.00058 0.00090 0.01976 -0.00663 2.82811 R8 2.65399 0.00011 0.00025 0.01346 0.00954 2.66354 R9 2.80655 0.00011 0.00055 0.00527 0.03849 2.84504 R10 2.63689 -0.00014 -0.00036 -0.00867 -0.00051 2.63638 R11 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R12 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R13 2.09921 0.00026 0.00009 0.00285 0.00294 2.10215 R14 2.70716 0.00072 0.00190 -0.00973 -0.03736 2.66980 R15 2.09754 0.00026 0.00045 0.00230 0.00276 2.10029 R16 2.08637 0.00011 -0.00013 0.00573 0.00560 2.09197 R17 3.46783 0.00014 0.00156 -0.03629 -0.00853 3.45930 R18 2.09103 -0.00007 -0.00071 0.00425 0.00354 2.09457 R19 2.75496 0.00066 0.00102 0.01327 0.01428 2.76924 R20 3.15574 0.00091 0.00233 0.01812 0.00758 3.16332 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A2 2.09465 -0.00003 0.00014 0.00439 0.00356 2.09821 A3 2.09550 -0.00007 -0.00037 0.00083 -0.00051 2.09499 A4 2.10242 -0.00005 -0.00006 0.01826 -0.00153 2.10089 A5 2.08773 0.00003 0.00015 -0.00780 0.00221 2.08993 A6 2.09304 0.00002 -0.00009 -0.01045 -0.00070 2.09234 A7 2.08697 -0.00014 -0.00031 -0.01460 0.00985 2.09682 A8 2.07287 -0.00011 -0.00034 -0.10415 -0.02405 2.04882 A9 2.12292 0.00025 0.00085 0.11969 0.01451 2.13744 A10 2.08857 -0.00001 0.00021 -0.00732 -0.00932 2.07925 A11 2.08871 0.00019 -0.00006 0.08328 0.03768 2.12638 A12 2.10578 -0.00018 -0.00024 -0.07532 -0.02850 2.07728 A13 2.09947 -0.00002 -0.00020 0.01721 0.00586 2.10533 A14 2.09227 0.00000 -0.00010 -0.01041 -0.00495 2.08732 A15 2.09144 0.00002 0.00031 -0.00678 -0.00092 2.09052 A16 2.09574 0.00012 0.00021 -0.00810 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09274 A18 2.09337 -0.00005 0.00009 0.00600 0.00298 2.09635 A19 1.93024 0.00020 0.00248 -0.00353 0.05635 1.98659 A20 2.02687 -0.00027 -0.00112 0.08328 -0.08369 1.94318 A21 1.95823 -0.00013 -0.00139 -0.05651 -0.04093 1.91729 A22 1.81894 -0.00001 -0.00120 -0.08523 -0.02993 1.78901 A23 1.90750 -0.00002 0.00024 0.00030 -0.00783 1.89967 A24 1.81261 0.00024 0.00096 0.06089 0.11167 1.92428 A25 1.96437 0.00007 0.00093 -0.02673 -0.01175 1.95262 A26 1.89883 -0.00032 -0.00547 0.08468 0.05919 1.95802 A27 1.94180 -0.00001 0.00087 -0.03061 -0.03401 1.90779 A28 1.91223 0.00009 0.00205 -0.00903 0.00179 1.91403 A29 1.85614 -0.00005 -0.00012 -0.00585 -0.00871 1.84743 A30 1.88882 0.00025 0.00200 -0.01497 -0.00963 1.87920 A31 1.87466 -0.00040 -0.00252 0.01475 0.00170 1.87637 A32 1.70235 0.00044 -0.00141 -0.02005 -0.11293 1.58942 A33 1.96413 0.00011 0.00408 -0.02130 -0.00628 1.95785 A34 2.16048 -0.00031 -0.00168 -0.02441 -0.18495 1.97552 D1 -0.01306 0.00006 0.00222 0.00939 0.01185 -0.00121 D2 3.12735 -0.00003 0.00229 0.01870 0.02028 -3.13556 D3 3.13472 0.00008 0.00291 0.00623 0.00967 -3.13880 D4 -0.00806 -0.00001 0.00298 0.01555 0.01810 0.01004 D5 -0.00301 0.00002 0.00217 0.00212 0.00499 0.00198 D6 -3.13827 0.00002 0.00251 -0.00040 0.00210 -3.13616 D7 3.13239 0.00000 0.00149 0.00529 0.00718 3.13957 D8 -0.00286 0.00000 0.00183 0.00277 0.00430 0.00144 D9 0.01884 -0.00008 -0.00533 -0.01080 -0.01754 0.00130 D10 -3.09214 -0.00028 -0.01449 -0.04709 -0.06332 3.12773 D11 -3.12156 0.00001 -0.00540 -0.02015 -0.02599 3.13564 D12 0.05065 -0.00018 -0.01456 -0.05644 -0.07177 -0.02112 D13 -0.00864 0.00003 0.00405 0.00079 0.00653 -0.00212 D14 3.11617 -0.00008 -0.00108 0.04320 0.04844 -3.11857 D15 3.10143 0.00022 0.01347 0.03403 0.05401 -3.12775 D16 -0.05694 0.00011 0.00834 0.07644 0.09592 0.03898 D17 1.58472 0.00009 0.00440 -0.78962 -0.76716 0.81756 D18 -2.63090 0.00004 0.00392 -0.84638 -0.82327 2.82901 D19 -0.55001 0.00006 0.00328 -0.74775 -0.76749 -1.31750 D20 -1.52559 -0.00010 -0.00495 -0.82413 -0.81398 -2.33958 D21 0.54197 -0.00015 -0.00542 -0.88089 -0.87009 -0.32812 D22 2.62286 -0.00013 -0.00606 -0.78226 -0.81431 1.80855 D23 -0.00727 0.00005 0.00030 0.01081 0.01018 0.00291 D24 3.13023 -0.00002 0.00031 0.01751 0.01788 -3.13507 D25 -3.13192 0.00016 0.00548 -0.03358 -0.03119 3.12007 D26 0.00558 0.00008 0.00549 -0.02688 -0.02349 -0.01791 D27 -2.88794 0.00004 -0.00927 0.30888 0.29883 -2.58910 D28 -0.76525 -0.00002 -0.00988 0.33897 0.33578 -0.42947 D29 1.31399 0.00007 -0.01036 0.35573 0.33969 1.65368 D30 0.23671 -0.00007 -0.01444 0.35240 0.34089 0.57761 D31 2.35940 -0.00013 -0.01506 0.38249 0.37783 2.73724 D32 -1.84455 -0.00004 -0.01553 0.39924 0.38175 -1.46280 D33 0.01316 -0.00007 -0.00343 -0.01221 -0.01601 -0.00285 D34 -3.13477 -0.00007 -0.00377 -0.00971 -0.01313 3.13529 D35 -3.12434 0.00000 -0.00344 -0.01890 -0.02372 3.13513 D36 0.01092 0.00000 -0.00378 -0.01640 -0.02084 -0.00992 D37 -0.05791 0.00007 0.00639 1.21526 1.16585 1.10794 D38 2.06969 0.00015 0.00797 1.19838 1.16858 -3.04492 D39 -2.21638 0.00022 0.00814 1.18958 1.19168 -1.02470 D40 -1.01719 -0.00012 0.00576 -0.04938 -0.04862 -1.06581 D41 1.01664 0.00006 0.00886 -0.07649 -0.09824 0.91840 D42 1.13699 -0.00019 0.00466 -0.03327 -0.02174 1.11525 D43 -3.11237 -0.00001 0.00777 -0.06037 -0.07136 3.09946 D44 -3.12926 -0.00007 0.00674 -0.05330 -0.03637 3.11756 D45 -1.09543 0.00011 0.00984 -0.08041 -0.08599 -1.18142 D46 -0.64224 -0.00011 -0.00849 -0.73366 -0.68056 -1.32280 D47 1.32017 -0.00030 -0.01077 -0.73382 -0.73320 0.58697 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460848 0.001800 NO RMS Displacement 0.347874 0.001200 NO Predicted change in Energy=-8.146754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662366 0.014822 0.141158 2 6 0 -1.587587 0.895824 0.042973 3 6 0 -0.314155 0.519981 0.510707 4 6 0 -0.118449 -0.746563 1.078142 5 6 0 -1.211238 -1.631513 1.174668 6 6 0 -2.472157 -1.257181 0.709599 7 1 0 0.527459 2.541332 0.677677 8 1 0 -3.645302 0.307037 -0.223657 9 1 0 -1.736308 1.883794 -0.392451 10 6 0 0.796405 1.511099 0.355588 11 6 0 1.219813 -1.177132 1.616919 12 1 0 -1.069045 -2.615094 1.619782 13 1 0 -3.309070 -1.949559 0.782981 14 1 0 1.379371 -2.266612 1.502569 15 16 0 2.603913 -0.266722 0.838174 16 8 0 2.571049 -0.558407 -0.597547 17 8 0 1.884501 1.200445 1.201485 18 1 0 1.257302 -0.978423 2.706715 19 1 0 1.129581 1.541828 -0.704279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.430195 1.407715 0.000000 4 C 2.815876 2.434620 1.401576 0.000000 5 C 2.425764 2.794603 2.423743 1.409483 0.000000 6 C 1.406163 2.421215 2.802648 2.436493 1.395110 7 H 4.104399 2.753900 2.195918 3.374585 4.547824 8 H 1.088413 2.156839 3.417774 3.904286 3.411445 9 H 2.152993 1.089861 2.167533 3.420364 3.884449 10 C 3.774641 2.481875 1.496569 2.540881 3.818053 11 C 4.320872 3.828308 2.541054 1.505528 2.512380 12 H 3.411958 3.883524 3.410074 2.165275 1.088934 13 H 2.165399 3.406952 3.891308 3.422628 2.157654 14 H 4.836736 4.575397 3.408360 2.175811 2.687401 15 S 5.319661 4.421824 3.039943 2.774722 4.065865 16 O 5.316287 4.451888 3.273461 3.174387 4.312539 17 O 4.817053 3.672920 2.402976 2.796044 4.195749 18 H 4.788780 4.324548 3.088227 2.144458 2.977816 19 H 4.174370 2.891143 2.145864 3.157742 4.368062 6 7 8 9 10 6 C 0.000000 7 H 4.840188 0.000000 8 H 2.166567 4.818341 0.000000 9 H 3.409062 2.588855 2.481715 0.000000 10 C 4.297929 1.112409 4.638324 2.667039 0.000000 11 C 3.802667 3.897243 5.409235 4.705899 2.999469 12 H 2.154318 5.479518 4.309782 4.973360 4.701442 13 H 1.088667 5.907465 2.493712 4.306949 5.386440 14 H 4.059806 4.952023 5.903462 5.524892 3.990804 15 S 5.173396 3.496082 6.364697 4.997667 2.580818 16 O 5.256505 3.925664 6.287432 4.955778 2.888024 17 O 5.026167 1.978362 5.779959 4.014705 1.412799 18 H 4.239699 4.127753 5.854487 5.172893 3.455133 19 H 4.775564 1.808691 4.955321 2.903015 1.111427 11 12 13 14 15 11 C 0.000000 12 H 2.703075 0.000000 13 H 4.669355 2.482113 0.000000 14 H 1.107024 2.475868 4.753926 0.000000 15 S 1.830580 4.429039 6.148036 2.437311 0.000000 16 O 2.666931 4.732525 6.198141 2.957795 1.465420 17 O 2.503452 4.843217 6.088584 3.516574 1.673956 18 H 1.108398 3.044997 5.049318 1.767569 2.410669 19 H 3.576149 5.245495 5.839806 4.408717 2.797082 16 17 18 19 16 O 0.000000 17 O 2.607955 0.000000 18 H 3.580572 2.721500 0.000000 19 H 2.549550 2.078072 4.242977 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 3.029829 0.564036 0.263717 2 6 0 1.876294 1.336266 0.145505 3 6 0 0.633209 0.725092 -0.105226 4 6 0 0.547506 -0.667705 -0.236331 5 6 0 1.719395 -1.441611 -0.116382 6 6 0 2.950107 -0.833770 0.133036 7 1 0 -0.409394 2.510684 -0.844614 8 1 0 3.989243 1.038978 0.460178 9 1 0 1.939016 2.420106 0.241176 10 6 0 -0.565163 1.616336 -0.201705 11 6 0 -0.756725 -1.358564 -0.533502 12 1 0 1.662446 -2.523816 -0.222997 13 1 0 3.849066 -1.440126 0.229984 14 1 0 -0.803940 -2.365320 -0.075556 15 16 0 -2.200769 -0.369518 0.002734 16 8 0 -2.096801 -0.188150 1.453166 17 8 0 -1.641529 0.962861 -0.842336 18 1 0 -0.845866 -1.518742 -1.626636 19 1 0 -0.868345 1.952364 0.813399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708759 0.7489695 0.6346131 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 344.9162965926 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997178 0.074048 0.012245 -0.001812 Ang= 8.61 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) = -0.740986550272E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9978 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 0.000842426 -0.004219449 0.001441427 2 6 -0.000195050 -0.001989655 0.001281082 3 6 -0.009246940 0.001304395 -0.000797162 4 6 0.006087255 -0.005849203 0.003666021 5 6 0.000103328 0.001012650 -0.000141167 6 6 0.001630875 0.003643265 -0.001396178 7 1 -0.001901658 -0.001106572 -0.000217538 8 1 0.000257371 -0.000261496 0.000314275 9 1 0.000314385 -0.000552495 -0.000101272 10 6 -0.007662867 0.009678341 -0.003732077 11 6 -0.006466594 -0.005008816 -0.003269580 12 1 -0.000107889 0.000213051 -0.000448931 13 1 0.000227987 0.000303915 0.000094518 14 1 -0.001403079 0.001218665 -0.000934830 15 16 0.002911865 -0.017557268 0.006931220 16 8 0.000731951 0.003131252 -0.000166163 17 8 0.012302345 0.014058237 -0.000954860 18 1 0.000082681 0.000600201 -0.000134349 19 1 0.001491607 0.001380979 -0.001434436 ------------------------------------------------------------------- Cartesian Forces: Max 0.017557268 RMS 0.004595042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014055159 RMS 0.002975576 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.21D-03 DEPred=-8.15D-03 R=-3.94D-01 Trust test=-3.94D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51994. Iteration 1 RMS(Cart)= 0.09266778 RMS(Int)= 0.06940458 Iteration 2 RMS(Cart)= 0.06311698 RMS(Int)= 0.01345562 Iteration 3 RMS(Cart)= 0.01330896 RMS(Int)= 0.00617116 Iteration 4 RMS(Cart)= 0.00022885 RMS(Int)= 0.00616812 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00616812 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R2 2.65726 -0.00503 -0.00655 0.00000 -0.00881 2.64845 R3 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R4 2.66020 -0.00147 -0.00358 0.00000 -0.00213 2.65806 R5 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64860 0.00680 0.00572 0.00000 0.00736 2.65595 R7 2.82811 0.00997 0.00488 0.00000 0.00926 2.83736 R8 2.66354 -0.00232 -0.00402 0.00000 -0.00324 2.66029 R9 2.84504 -0.00606 -0.01941 0.00000 -0.02457 2.82047 R10 2.63638 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R11 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 2.10215 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R14 2.66980 0.01398 0.01810 0.00000 0.02330 2.69311 R15 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09899 R16 2.09197 -0.00131 -0.00227 0.00000 -0.00227 2.08971 R17 3.45930 0.00133 0.00172 0.00000 -0.00211 3.45718 R18 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R19 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R20 3.16332 0.01406 -0.00318 0.00000 -0.00222 3.16110 A1 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A2 2.09821 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A3 2.09499 -0.00065 0.00041 0.00000 0.00059 2.09558 A4 2.10089 0.00063 0.00198 0.00000 0.00539 2.10629 A5 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A6 2.09234 -0.00049 -0.00024 0.00000 -0.00195 2.09039 A7 2.09682 -0.00252 -0.00598 0.00000 -0.01013 2.08668 A8 2.04882 0.00231 0.00561 0.00000 -0.00843 2.04039 A9 2.13744 0.00021 0.00025 0.00000 0.01864 2.15608 A10 2.07925 -0.00060 0.00414 0.00000 0.00427 2.08352 A11 2.12638 0.00497 -0.01356 0.00000 -0.00489 2.12149 A12 2.07728 -0.00438 0.00954 0.00000 0.00087 2.07815 A13 2.10533 0.00062 -0.00179 0.00000 0.00027 2.10561 A14 2.08732 -0.00018 0.00192 0.00000 0.00089 2.08821 A15 2.09052 -0.00044 -0.00012 0.00000 -0.00115 2.08937 A16 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A17 2.09274 -0.00055 0.00088 0.00000 0.00140 2.09414 A18 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A19 1.98659 0.00106 -0.03020 0.00000 -0.03843 1.94816 A20 1.94318 -0.00359 0.04843 0.00000 0.07974 2.02293 A21 1.91729 0.00012 0.01816 0.00000 0.01176 1.92905 A22 1.78901 0.00216 0.00994 0.00000 -0.00041 1.78860 A23 1.89967 -0.00031 0.00411 0.00000 0.00613 1.90581 A24 1.92428 0.00071 -0.05341 0.00000 -0.06295 1.86132 A25 1.95262 -0.00092 0.00377 0.00000 0.00147 1.95409 A26 1.95802 0.00145 -0.02246 0.00000 -0.01891 1.93911 A27 1.90779 -0.00093 0.01487 0.00000 0.01542 1.92322 A28 1.91403 0.00049 -0.00224 0.00000 -0.00472 1.90931 A29 1.84743 0.00078 0.00401 0.00000 0.00444 1.85187 A30 1.87920 -0.00093 0.00337 0.00000 0.00376 1.88296 A31 1.87637 0.00013 0.00093 0.00000 0.00200 1.87837 A32 1.58942 0.00324 0.05807 0.00000 0.07490 1.66432 A33 1.95785 -0.00413 0.00036 0.00000 -0.00143 1.95641 A34 1.97552 0.00053 0.09365 0.00000 0.12731 2.10283 D1 -0.00121 -0.00008 -0.00661 0.00000 -0.00645 -0.00766 D2 -3.13556 -0.00036 -0.01030 0.00000 -0.00970 3.13793 D3 -3.13880 -0.00004 -0.00579 0.00000 -0.00592 3.13847 D4 0.01004 -0.00032 -0.00947 0.00000 -0.00917 0.00086 D5 0.00198 -0.00004 -0.00336 0.00000 -0.00364 -0.00166 D6 -3.13616 0.00000 -0.00201 0.00000 -0.00215 -3.13831 D7 3.13957 -0.00008 -0.00418 0.00000 -0.00417 3.13541 D8 0.00144 -0.00004 -0.00284 0.00000 -0.00268 -0.00125 D9 0.00130 0.00017 0.01087 0.00000 0.01121 0.01251 D10 3.12773 -0.00075 0.03298 0.00000 0.03442 -3.12104 D11 3.13564 0.00045 0.01456 0.00000 0.01446 -3.13309 D12 -0.02112 -0.00047 0.03667 0.00000 0.03767 0.01656 D13 -0.00212 -0.00013 -0.00523 0.00000 -0.00590 -0.00802 D14 -3.11857 -0.00015 -0.02298 0.00000 -0.02414 3.14048 D15 -3.12775 0.00082 -0.02841 0.00000 -0.03047 3.12496 D16 0.03898 0.00080 -0.04617 0.00000 -0.04871 -0.00973 D17 0.81756 -0.00028 0.34100 0.00000 0.33676 1.15432 D18 2.82901 0.00071 0.36551 0.00000 0.36389 -3.09028 D19 -1.31750 -0.00073 0.34393 0.00000 0.34709 -0.97041 D20 -2.33958 -0.00125 0.36376 0.00000 0.36070 -1.97887 D21 -0.32812 -0.00025 0.38827 0.00000 0.38783 0.05971 D22 1.80855 -0.00169 0.36669 0.00000 0.37103 2.17958 D23 0.00291 0.00001 -0.00463 0.00000 -0.00408 -0.00118 D24 -3.13507 -0.00014 -0.00797 0.00000 -0.00784 3.14027 D25 3.12007 0.00016 0.01274 0.00000 0.01361 3.13369 D26 -0.01791 0.00001 0.00940 0.00000 0.00985 -0.00806 D27 -2.58910 -0.00020 -0.12833 0.00000 -0.12887 -2.71797 D28 -0.42947 0.00084 -0.14493 0.00000 -0.14795 -0.57742 D29 1.65368 -0.00003 -0.14542 0.00000 -0.14513 1.50855 D30 0.57761 -0.00028 -0.14609 0.00000 -0.14710 0.43050 D31 2.73724 0.00077 -0.16269 0.00000 -0.16618 2.57106 D32 -1.46280 -0.00010 -0.16318 0.00000 -0.16336 -1.62616 D33 -0.00285 0.00007 0.00898 0.00000 0.00891 0.00607 D34 3.13529 0.00003 0.00764 0.00000 0.00743 -3.14047 D35 3.13513 0.00023 0.01232 0.00000 0.01268 -3.13537 D36 -0.00992 0.00018 0.01098 0.00000 0.01120 0.00128 D37 1.10794 -0.00575 -0.52026 0.00000 -0.51551 0.59243 D38 -3.04492 -0.00501 -0.52401 0.00000 -0.51993 2.71833 D39 -1.02470 -0.00395 -0.53637 0.00000 -0.53852 -1.56322 D40 -1.06581 0.00042 0.01671 0.00000 0.01793 -1.04787 D41 0.91840 -0.00280 0.03962 0.00000 0.04479 0.96319 D42 1.11525 0.00064 0.00442 0.00000 0.00309 1.11834 D43 3.09946 -0.00258 0.02733 0.00000 0.02994 3.12940 D44 3.11756 0.00131 0.00982 0.00000 0.00792 3.12547 D45 -1.18142 -0.00191 0.03273 0.00000 0.03477 -1.14665 D46 -1.32280 0.00474 0.30559 0.00000 0.29635 -1.02645 D47 0.58697 0.00562 0.33377 0.00000 0.33235 0.91932 Item Value Threshold Converged? Maximum Force 0.014055 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.713240 0.001800 NO RMS Displacement 0.158988 0.001200 NO Predicted change in Energy=-3.841367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634399 -0.015737 0.083933 2 6 0 -1.568517 0.879237 0.009609 3 6 0 -0.305887 0.536107 0.525861 4 6 0 -0.115520 -0.728537 1.108771 5 6 0 -1.196252 -1.628234 1.174883 6 6 0 -2.446978 -1.274797 0.670317 7 1 0 0.549185 2.462053 1.055107 8 1 0 -3.608405 0.260105 -0.315793 9 1 0 -1.717874 1.855878 -0.450280 10 6 0 0.774299 1.574115 0.425138 11 6 0 1.205461 -1.139484 1.668924 12 1 0 -1.053354 -2.609495 1.624388 13 1 0 -3.276708 -1.977523 0.727257 14 1 0 1.322538 -2.238925 1.688160 15 16 0 2.582715 -0.398366 0.719795 16 8 0 2.469832 -0.864587 -0.661107 17 8 0 2.061060 1.181290 0.895177 18 1 0 1.296587 -0.802338 2.720143 19 1 0 0.905935 1.898197 -0.629081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393774 0.000000 3 C 2.433474 1.406587 0.000000 4 C 2.811249 2.429875 1.405471 0.000000 5 C 2.420450 2.789955 2.428652 1.407767 0.000000 6 C 1.401501 2.418283 2.807937 2.434407 1.394209 7 H 4.149437 2.843067 2.172675 3.259536 4.448746 8 H 1.088374 2.156468 3.419237 3.899620 3.406819 9 H 2.151359 1.089786 2.165261 3.417218 3.879726 10 C 3.776675 2.478771 1.501469 2.561511 3.834088 11 C 4.303432 3.810973 2.529501 1.492528 2.500236 12 H 3.405919 3.878680 3.414716 2.164116 1.088738 13 H 2.162182 3.404998 3.896752 3.420326 2.156541 14 H 4.813882 4.571506 3.421040 2.164481 2.642102 15 S 5.269630 4.401063 3.042182 2.746049 4.000034 16 O 5.227695 4.449611 3.327981 3.136084 4.170634 17 O 4.913076 3.748238 2.480946 2.903543 4.310654 18 H 4.798019 4.287599 3.028900 2.143832 3.046995 19 H 4.087235 2.751202 2.158169 3.311077 4.484327 6 7 8 9 10 6 C 0.000000 7 H 4.805112 0.000000 8 H 2.162695 4.900357 0.000000 9 H 3.404182 2.788045 2.477637 0.000000 10 C 4.307324 1.111742 4.635051 2.656440 0.000000 11 C 3.788910 3.711945 5.391777 4.691387 3.016044 12 H 2.152640 5.349095 4.304323 4.968440 4.720287 13 H 1.088815 5.869819 2.490974 4.302501 5.395931 14 H 4.021790 4.806041 5.880066 5.530321 4.054019 15 S 5.105721 3.525574 6.311576 4.994572 2.692187 16 O 5.110379 4.207233 6.191053 4.998225 3.162598 17 O 5.138611 1.987887 5.870082 4.067636 1.425132 18 H 4.294098 3.739947 5.865547 5.119050 3.344752 19 H 4.795659 1.811544 4.812563 2.630234 1.110736 11 12 13 14 15 11 C 0.000000 12 H 2.695397 0.000000 13 H 4.656060 2.479423 0.000000 14 H 1.105825 2.405463 4.705819 0.000000 15 S 1.829461 4.350676 6.068495 2.431756 0.000000 16 O 2.665192 4.547640 6.015721 2.953667 1.461847 17 O 2.591664 4.959977 6.204681 3.587772 1.672780 18 H 1.107716 3.160493 5.125201 1.769024 2.412201 19 H 3.820739 5.407053 5.861345 4.760141 3.147262 16 17 18 19 16 O 0.000000 17 O 2.602831 0.000000 18 H 3.579558 2.801732 0.000000 19 H 3.174867 2.042457 4.320047 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 3.011359 0.511335 0.343986 2 6 0 1.881636 1.316158 0.207639 3 6 0 0.639880 0.756557 -0.143609 4 6 0 0.536377 -0.630696 -0.344019 5 6 0 1.681414 -1.436725 -0.199052 6 6 0 2.910304 -0.871343 0.138575 7 1 0 -0.369424 2.393846 -1.154106 8 1 0 3.968437 0.954108 0.613267 9 1 0 1.964079 2.390372 0.371656 10 6 0 -0.514573 1.704753 -0.293843 11 6 0 -0.759151 -1.271527 -0.716287 12 1 0 1.605950 -2.512011 -0.352066 13 1 0 3.790210 -1.503378 0.247273 14 1 0 -0.792092 -2.337645 -0.424474 15 16 0 -2.171776 -0.390214 0.041806 16 8 0 -1.998733 -0.441976 1.492452 17 8 0 -1.775752 1.108865 -0.585984 18 1 0 -0.894699 -1.249491 -1.815458 19 1 0 -0.651635 2.301440 0.632933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759110 0.7572667 0.6365455 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 343.9029403292 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 Lowest energy guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004424 -0.000691 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 -0.034283 -0.005757 0.001008 Ang= -3.99 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) = -0.776493153608E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9977 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 0.000334613 -0.001157375 0.000253026 2 6 0.000023190 -0.000356422 0.000568544 3 6 -0.001929881 -0.000569373 0.002076498 4 6 0.001828071 -0.001050029 0.000619890 5 6 0.000024297 0.000318991 -0.000126888 6 6 0.000530661 0.000886597 -0.000443470 7 1 -0.000285736 -0.000200328 0.000245904 8 1 0.000077878 -0.000059451 0.000081479 9 1 0.000105509 -0.000120280 -0.000074724 10 6 -0.000702304 0.001543237 -0.002177973 11 6 -0.002010888 -0.000664580 -0.001302158 12 1 -0.000031418 0.000015985 -0.000136499 13 1 0.000068749 0.000080471 0.000028715 14 1 -0.000372717 0.000264355 -0.000349213 15 16 -0.000530949 -0.004161917 0.001276887 16 8 0.000214029 0.000610509 -0.000109031 17 8 0.002231828 0.003903281 0.000231999 18 1 0.000069780 0.000291311 0.000070829 19 1 0.000355291 0.000425018 -0.000733815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161917 RMS 0.001122378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612496 RMS 0.000725104 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01595 0.01620 0.01720 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02514 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07567 0.09836 0.10701 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21728 0.22001 0.22683 0.23063 Eigenvalues --- 0.24277 0.24713 0.32492 0.32535 0.32887 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38364 0.39550 0.41448 Eigenvalues --- 0.43921 0.45746 0.46104 0.46435 0.50108 Eigenvalues --- 0.91980 RFO step: Lambda=-1.86707349D-04 EMin= 2.77757620D-04 Quartic linear search produced a step of -0.10521. Iteration 1 RMS(Cart)= 0.01800119 RMS(Int)= 0.00054267 Iteration 2 RMS(Cart)= 0.00027480 RMS(Int)= 0.00050069 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00050069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00206 2.64640 R3 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R4 2.65806 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R6 2.65595 0.00042 0.00038 -0.00253 -0.00205 2.65391 R7 2.83736 0.00249 0.00001 0.00323 0.00358 2.84095 R8 2.66029 -0.00066 -0.00047 -0.00040 -0.00081 2.65948 R9 2.82047 -0.00284 -0.00134 -0.00424 -0.00603 2.81444 R10 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63310 R11 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R13 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R14 2.69311 0.00235 0.00121 0.00110 0.00276 2.69587 R15 2.09899 0.00086 -0.00013 0.00235 0.00222 2.10121 R16 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R17 3.45718 -0.00032 0.00057 -0.00260 -0.00236 3.45482 R18 2.09328 0.00016 -0.00013 0.00080 0.00067 2.09395 R19 2.76249 -0.00011 -0.00066 0.00107 0.00041 2.76290 R20 3.16110 0.00361 -0.00041 0.00730 0.00703 3.16813 A1 2.09082 0.00014 0.00015 -0.00033 -0.00020 2.09062 A2 2.09677 -0.00002 -0.00018 0.00052 0.00036 2.09713 A3 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A4 2.10629 0.00020 -0.00017 0.00083 0.00095 2.10723 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09039 -0.00016 0.00016 -0.00089 -0.00088 2.08951 A7 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08548 A8 2.04039 -0.00012 0.00202 -0.00348 -0.00262 2.03777 A9 2.15608 0.00081 -0.00191 0.00433 0.00382 2.15990 A10 2.08352 0.00015 0.00039 0.00000 0.00043 2.08395 A11 2.12149 0.00085 -0.00223 0.00550 0.00391 2.12541 A12 2.07815 -0.00100 0.00184 -0.00553 -0.00436 2.07378 A13 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10614 A14 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A15 2.08937 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A16 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09292 A17 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00045 0.00032 2.09597 A19 1.94816 -0.00011 -0.00207 0.00198 -0.00079 1.94737 A20 2.02293 -0.00096 0.00141 -0.00823 -0.00429 2.01864 A21 1.92905 0.00050 0.00244 -0.00052 0.00144 1.93049 A22 1.78860 0.00003 0.00205 -0.00395 -0.00272 1.78588 A23 1.90581 0.00003 0.00019 0.00154 0.00187 1.90767 A24 1.86132 0.00054 -0.00418 0.00967 0.00468 1.86600 A25 1.95409 -0.00040 0.00061 -0.00325 -0.00283 1.95126 A26 1.93911 0.00004 -0.00255 0.00629 0.00401 1.94312 A27 1.92322 0.00011 0.00139 -0.00282 -0.00137 1.92185 A28 1.90931 0.00028 0.00004 0.00035 0.00024 1.90955 A29 1.85187 0.00023 0.00034 0.00162 0.00200 1.85387 A30 1.88296 -0.00024 0.00029 -0.00243 -0.00214 1.88081 A31 1.87837 0.00017 -0.00002 0.00122 0.00126 1.87963 A32 1.66432 0.00129 0.00387 -0.00108 0.00419 1.66851 A33 1.95641 -0.00078 0.00022 -0.00442 -0.00436 1.95205 A34 2.10283 -0.00162 0.00556 -0.01724 -0.00891 2.09392 D1 -0.00766 0.00000 -0.00066 0.00258 0.00194 -0.00572 D2 3.13793 -0.00018 -0.00106 -0.00347 -0.00449 3.13344 D3 3.13847 0.00003 -0.00055 0.00285 0.00230 3.14076 D4 0.00086 -0.00015 -0.00095 -0.00320 -0.00413 -0.00327 D5 -0.00166 -0.00003 -0.00030 0.00156 0.00125 -0.00041 D6 -3.13831 0.00001 -0.00018 0.00024 0.00005 -3.13827 D7 3.13541 -0.00005 -0.00041 0.00129 0.00089 3.13630 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 0.01251 0.00003 0.00102 -0.00488 -0.00385 0.00866 D10 -3.12104 -0.00047 0.00305 -0.02442 -0.02127 3.14088 D11 -3.13309 0.00021 0.00143 0.00119 0.00259 -3.13049 D12 0.01656 -0.00029 0.00346 -0.01836 -0.01483 0.00173 D13 -0.00802 -0.00005 -0.00044 0.00303 0.00256 -0.00546 D14 3.14048 -0.00032 -0.00211 0.00826 0.00608 -3.13663 D15 3.12496 0.00048 -0.00254 0.02390 0.02124 -3.13698 D16 -0.00973 0.00022 -0.00422 0.02913 0.02476 0.01503 D17 1.15432 0.00017 0.03357 -0.06109 -0.02783 1.12649 D18 -3.09028 -0.00055 0.03567 -0.07045 -0.03489 -3.12517 D19 -0.97041 -0.00014 0.03308 -0.06404 -0.03067 -1.00108 D20 -1.97887 -0.00035 0.03566 -0.08146 -0.04604 -2.02491 D21 0.05971 -0.00107 0.03776 -0.09082 -0.05310 0.00661 D22 2.17958 -0.00066 0.03516 -0.08441 -0.04888 2.13070 D23 -0.00118 0.00003 -0.00051 0.00108 0.00060 -0.00058 D24 3.14027 -0.00010 -0.00079 0.00039 -0.00039 3.13987 D25 3.13369 0.00030 0.00114 -0.00398 -0.00279 3.13090 D26 -0.00806 0.00016 0.00086 -0.00467 -0.00378 -0.01183 D27 -2.71797 0.00024 -0.01241 0.02022 0.00779 -2.71018 D28 -0.57742 0.00034 -0.01376 0.02292 0.00897 -0.56845 D29 1.50855 0.00014 -0.01416 0.02208 0.00797 1.51651 D30 0.43050 -0.00003 -0.01408 0.02542 0.01128 0.44178 D31 2.57106 0.00007 -0.01544 0.02811 0.01246 2.58351 D32 -1.62616 -0.00013 -0.01583 0.02727 0.01145 -1.61471 D33 0.00607 0.00001 0.00088 -0.00339 -0.00252 0.00355 D34 -3.14047 -0.00003 0.00076 -0.00207 -0.00132 3.14140 D35 -3.13537 0.00015 0.00116 -0.00270 -0.00152 -3.13690 D36 0.00128 0.00010 0.00104 -0.00138 -0.00032 0.00095 D37 0.59243 -0.00018 -0.05104 0.09275 0.04212 0.63454 D38 2.71833 -0.00084 -0.05133 0.08779 0.03684 2.75517 D39 -1.56322 -0.00060 -0.05188 0.09148 0.03952 -1.52370 D40 -1.04787 0.00027 0.00149 -0.01267 -0.01109 -1.05897 D41 0.96319 -0.00002 0.00331 -0.01756 -0.01382 0.94937 D42 1.11834 -0.00001 0.00057 -0.01224 -0.01178 1.10656 D43 3.12940 -0.00030 0.00238 -0.01713 -0.01450 3.11489 D44 3.12547 0.00027 0.00115 -0.01146 -0.01045 3.11502 D45 -1.14665 -0.00002 0.00296 -0.01634 -0.01318 -1.15983 D46 -1.02645 0.00044 0.03066 -0.04124 -0.01133 -1.03778 D47 0.91932 0.00104 0.03257 -0.04156 -0.00909 0.91023 Item Value Threshold Converged? Maximum Force 0.003612 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.084986 0.001800 NO RMS Displacement 0.017983 0.001200 NO Predicted change in Energy=-9.293926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637009 -0.012917 0.094881 2 6 0 -1.572638 0.883675 0.024882 3 6 0 -0.307722 0.538587 0.532912 4 6 0 -0.115587 -0.728484 1.107297 5 6 0 -1.195021 -1.629270 1.170532 6 6 0 -2.446567 -1.275130 0.670821 7 1 0 0.546065 2.479941 1.010134 8 1 0 -3.612247 0.264276 -0.300595 9 1 0 -1.723218 1.861925 -0.430977 10 6 0 0.776279 1.572935 0.409736 11 6 0 1.200573 -1.144773 1.666366 12 1 0 -1.049972 -2.613124 1.613535 13 1 0 -3.275000 -1.979482 0.724488 14 1 0 1.316266 -2.244191 1.668986 15 16 0 2.584938 -0.390416 0.740707 16 8 0 2.493395 -0.846324 -0.645438 17 8 0 2.055004 1.190697 0.913640 18 1 0 1.284933 -0.822177 2.723077 19 1 0 0.921245 1.863209 -0.653782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.433436 1.406127 0.000000 4 C 2.809731 2.427690 1.404387 0.000000 5 C 2.418460 2.787472 2.427646 1.407335 0.000000 6 C 1.400413 2.416904 2.807712 2.433680 1.393374 7 H 4.145358 2.829787 2.173833 3.277380 4.465728 8 H 1.088267 2.156291 3.419045 3.897994 3.404807 9 H 2.150947 1.089704 2.164240 3.414818 3.877147 10 C 3.776850 2.478024 1.503364 2.564867 3.836529 11 C 4.298570 3.807857 2.528512 1.489340 2.493885 12 H 3.403832 3.876158 3.413497 2.163613 1.088696 13 H 2.161207 3.403697 3.896423 3.419565 2.155902 14 H 4.804662 4.564252 3.416410 2.159414 2.633087 15 S 5.275257 4.406944 3.045276 2.746182 4.000950 16 O 5.250113 4.469323 3.339572 3.145275 4.185112 17 O 4.912641 3.747525 2.480458 2.903829 4.310554 18 H 4.789984 4.284379 3.030685 2.140322 3.035123 19 H 4.091640 2.763969 2.161764 3.300499 4.472596 6 7 8 9 10 6 C 0.000000 7 H 4.813683 0.000000 8 H 2.161534 4.890679 0.000000 9 H 3.402691 2.758331 2.477481 0.000000 10 C 4.308871 1.111818 4.634255 2.652885 0.000000 11 C 3.782821 3.741334 5.386798 4.689097 3.024083 12 H 2.151607 5.371288 4.302159 4.965818 4.723072 13 H 1.088712 5.879506 2.489775 4.301109 5.397369 14 H 4.011773 4.831638 5.870425 5.523450 4.055582 15 S 5.109172 3.531083 6.318072 5.000609 2.689895 16 O 5.130266 4.194884 6.215400 5.016017 3.148760 17 O 5.138424 1.987048 5.869442 4.066141 1.426591 18 H 4.282640 3.792636 5.857076 5.118733 3.368506 19 H 4.790188 1.813763 4.820153 2.653832 1.111910 11 12 13 14 15 11 C 0.000000 12 H 2.687713 0.000000 13 H 4.649154 2.478438 0.000000 14 H 1.105492 2.395469 4.694877 0.000000 15 S 1.828213 4.349118 6.071595 2.430579 0.000000 16 O 2.665501 4.558507 6.036151 2.948936 1.462064 17 O 2.598282 4.959816 6.204414 3.593708 1.676501 18 H 1.108072 3.144894 5.111429 1.770371 2.409609 19 H 3.809077 5.391102 5.854432 4.735191 3.129106 16 17 18 19 16 O 0.000000 17 O 2.602377 0.000000 18 H 3.578806 2.814024 0.000000 19 H 3.132618 2.048047 4.329751 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 3.015285 0.512072 0.335323 2 6 0 1.886057 1.316417 0.195546 3 6 0 0.642223 0.755966 -0.144991 4 6 0 0.538042 -0.631531 -0.335520 5 6 0 1.682740 -1.436950 -0.188690 6 6 0 2.912383 -0.871094 0.141880 7 1 0 -0.368727 2.421368 -1.109337 8 1 0 3.973476 0.955896 0.598409 9 1 0 1.968963 2.391279 0.354456 10 6 0 -0.516245 1.705754 -0.271320 11 6 0 -0.752325 -1.278015 -0.703142 12 1 0 1.606030 -2.513184 -0.333925 13 1 0 3.791817 -1.503140 0.253268 14 1 0 -0.782338 -2.339206 -0.394783 15 16 0 -2.173034 -0.391722 0.030639 16 8 0 -2.019749 -0.432651 1.484069 17 8 0 -1.770880 1.109944 -0.596996 18 1 0 -0.881768 -1.271714 -1.803609 19 1 0 -0.662845 2.272198 0.674193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818272 0.7561838 0.6347784 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 343.8698575505 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000907 0.000905 0.000081 Ang= 0.15 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) = -0.777913300087E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 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 -0.000175774 -0.000360830 -0.000014482 2 6 -0.000103879 0.000104100 -0.000060639 3 6 -0.000918713 0.000625699 0.000427349 4 6 0.000732561 -0.000680919 0.000557525 5 6 -0.000181479 -0.000351743 0.000161529 6 6 -0.000116717 0.000212178 -0.000173974 7 1 -0.000241925 -0.000154515 -0.000000338 8 1 -0.000014265 0.000039143 0.000031991 9 1 -0.000024001 0.000042726 0.000024852 10 6 -0.000370608 0.000751553 -0.001042725 11 6 -0.000163439 -0.000507785 -0.000618805 12 1 -0.000023805 -0.000089378 -0.000085633 13 1 -0.000014591 -0.000036379 0.000006340 14 1 0.000032464 -0.000104538 -0.000172746 15 16 0.000028157 -0.003186466 0.001149335 16 8 0.000064509 0.000626166 -0.000072476 17 8 0.001134555 0.002958353 -0.000399539 18 1 0.000138009 0.000131064 0.000222358 19 1 0.000218940 -0.000018430 0.000060079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186466 RMS 0.000700940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625875 RMS 0.000418356 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.29D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.6045D-01 4.1362D-01 Trust test= 1.53D+00 RLast= 1.38D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00844 0.01159 0.01614 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04461 0.05921 0.06312 0.06744 Eigenvalues --- 0.07102 0.09928 0.10723 0.12135 0.12338 Eigenvalues --- 0.14937 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19915 0.21150 0.22000 0.22701 0.22961 Eigenvalues --- 0.24432 0.24701 0.31945 0.32500 0.32652 Eigenvalues --- 0.33169 0.33299 0.33810 0.34867 0.34936 Eigenvalues --- 0.34998 0.35039 0.37177 0.39710 0.41558 Eigenvalues --- 0.42612 0.44726 0.45814 0.46173 0.54799 Eigenvalues --- 0.91979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.54553011D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97840 -0.97840 Iteration 1 RMS(Cart)= 0.03997488 RMS(Int)= 0.00105698 Iteration 2 RMS(Cart)= 0.00126754 RMS(Int)= 0.00032947 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00032946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00063 0.00105 0.00048 2.63370 R2 2.64640 -0.00011 -0.00201 0.00149 -0.00039 2.64601 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65720 0.00029 -0.00085 0.00164 0.00071 2.65791 R5 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65391 0.00132 -0.00200 0.00230 0.00002 2.65392 R7 2.84095 0.00128 0.00350 0.00075 0.00393 2.84487 R8 2.65948 0.00048 -0.00080 0.00323 0.00237 2.66185 R9 2.81444 -0.00014 -0.00590 0.00409 -0.00162 2.81282 R10 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R11 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R12 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R13 2.10103 -0.00008 0.00014 0.00012 0.00026 2.10129 R14 2.69587 0.00130 0.00270 0.00081 0.00332 2.69919 R15 2.10121 -0.00003 0.00217 -0.00113 0.00104 2.10224 R16 2.08908 0.00011 -0.00062 0.00147 0.00085 2.08993 R17 3.45482 -0.00019 -0.00231 -0.00305 -0.00507 3.44975 R18 2.09395 0.00026 0.00066 0.00198 0.00264 2.09659 R19 2.76290 -0.00013 0.00040 0.00012 0.00052 2.76342 R20 3.16813 0.00263 0.00688 0.00775 0.01472 3.18285 A1 2.09062 0.00013 -0.00020 -0.00023 -0.00041 2.09021 A2 2.09713 -0.00009 0.00035 -0.00039 -0.00004 2.09708 A3 2.09543 -0.00005 -0.00015 0.00061 0.00045 2.09588 A4 2.10723 0.00010 0.00093 0.00040 0.00111 2.10834 A5 2.08644 -0.00006 -0.00006 -0.00044 -0.00041 2.08603 A6 2.08951 -0.00004 -0.00086 0.00004 -0.00072 2.08879 A7 2.08548 -0.00025 -0.00118 0.00069 -0.00028 2.08520 A8 2.03777 0.00005 -0.00257 -0.00214 -0.00388 2.03388 A9 2.15990 0.00020 0.00373 0.00140 0.00374 2.16364 A10 2.08395 -0.00015 0.00042 -0.00157 -0.00108 2.08287 A11 2.12541 0.00034 0.00383 0.00316 0.00627 2.13167 A12 2.07378 -0.00019 -0.00427 -0.00161 -0.00524 2.06854 A13 2.10614 0.00002 0.00053 0.00061 0.00097 2.10712 A14 2.08808 0.00005 -0.00013 0.00019 0.00014 2.08822 A15 2.08896 -0.00007 -0.00040 -0.00081 -0.00112 2.08784 A16 2.09292 0.00015 -0.00046 0.00012 -0.00029 2.09262 A17 2.09429 -0.00006 0.00014 0.00016 0.00029 2.09457 A18 2.09597 -0.00009 0.00032 -0.00028 0.00001 2.09599 A19 1.94737 -0.00012 -0.00078 0.00020 -0.00007 1.94730 A20 2.01864 -0.00015 -0.00419 -0.00102 -0.00690 2.01175 A21 1.93049 0.00011 0.00141 -0.00265 -0.00100 1.92950 A22 1.78588 -0.00003 -0.00266 0.00117 -0.00105 1.78483 A23 1.90767 0.00006 0.00182 0.00149 0.00321 1.91088 A24 1.86600 0.00013 0.00458 0.00128 0.00646 1.87246 A25 1.95126 -0.00003 -0.00277 0.00014 -0.00254 1.94872 A26 1.94312 0.00000 0.00392 0.00731 0.01082 1.95394 A27 1.92185 0.00011 -0.00134 -0.00070 -0.00190 1.91995 A28 1.90955 0.00007 0.00023 -0.00366 -0.00316 1.90639 A29 1.85387 0.00007 0.00195 -0.00010 0.00180 1.85567 A30 1.88081 -0.00022 -0.00210 -0.00352 -0.00564 1.87517 A31 1.87963 0.00019 0.00124 0.00095 0.00219 1.88182 A32 1.66851 0.00082 0.00410 0.00473 0.00809 1.67660 A33 1.95205 -0.00077 -0.00427 -0.01038 -0.01444 1.93761 A34 2.09392 -0.00079 -0.00872 -0.00724 -0.01708 2.07684 D1 -0.00572 -0.00005 0.00190 -0.00105 0.00084 -0.00488 D2 3.13344 -0.00005 -0.00439 0.00021 -0.00420 3.12924 D3 3.14076 -0.00003 0.00225 -0.00086 0.00139 -3.14103 D4 -0.00327 -0.00003 -0.00404 0.00040 -0.00365 -0.00692 D5 -0.00041 0.00001 0.00122 0.00378 0.00500 0.00459 D6 -3.13827 0.00004 0.00005 0.00244 0.00250 -3.13576 D7 3.13630 -0.00001 0.00087 0.00358 0.00445 3.14075 D8 -0.00156 0.00003 -0.00030 0.00225 0.00195 0.00039 D9 0.00866 0.00005 -0.00377 -0.00368 -0.00745 0.00121 D10 3.14088 -0.00019 -0.02081 -0.00853 -0.02935 3.11153 D11 -3.13049 0.00004 0.00254 -0.00494 -0.00241 -3.13290 D12 0.00173 -0.00020 -0.01451 -0.00979 -0.02431 -0.02258 D13 -0.00546 -0.00001 0.00251 0.00564 0.00817 0.00271 D14 -3.13663 -0.00020 0.00595 0.00753 0.01344 -3.12318 D15 -3.13698 0.00025 0.02078 0.01087 0.03184 -3.10514 D16 0.01503 0.00006 0.02422 0.01275 0.03712 0.05215 D17 1.12649 -0.00010 -0.02723 -0.04415 -0.07120 1.05529 D18 -3.12517 -0.00032 -0.03414 -0.04317 -0.07728 3.08074 D19 -1.00108 -0.00017 -0.03001 -0.04433 -0.07456 -1.07564 D20 -2.02491 -0.00035 -0.04504 -0.04922 -0.09422 -2.11913 D21 0.00661 -0.00057 -0.05196 -0.04825 -0.10029 -0.09369 D22 2.13070 -0.00042 -0.04782 -0.04941 -0.09757 2.03312 D23 -0.00058 -0.00003 0.00058 -0.00297 -0.00241 -0.00299 D24 3.13987 -0.00010 -0.00039 -0.00536 -0.00578 3.13409 D25 3.13090 0.00016 -0.00273 -0.00477 -0.00743 3.12347 D26 -0.01183 0.00009 -0.00370 -0.00716 -0.01080 -0.02263 D27 -2.71018 0.00026 0.00763 0.02133 0.02913 -2.68105 D28 -0.56845 0.00032 0.00878 0.02199 0.03106 -0.53738 D29 1.51651 0.00012 0.00780 0.02182 0.02969 1.54620 D30 0.44178 0.00006 0.01103 0.02320 0.03434 0.47612 D31 2.58351 0.00012 0.01219 0.02387 0.03627 2.61978 D32 -1.61471 -0.00008 0.01120 0.02369 0.03490 -1.57981 D33 0.00355 0.00003 -0.00246 -0.00177 -0.00421 -0.00066 D34 3.14140 0.00000 -0.00129 -0.00043 -0.00171 3.13969 D35 -3.13690 0.00010 -0.00149 0.00062 -0.00085 -3.13775 D36 0.00095 0.00007 -0.00032 0.00196 0.00165 0.00260 D37 0.63454 -0.00026 0.04121 0.04155 0.08229 0.71683 D38 2.75517 -0.00051 0.03604 0.04205 0.07771 2.83288 D39 -1.52370 -0.00041 0.03866 0.04470 0.08330 -1.44040 D40 -1.05897 0.00023 -0.01085 -0.01342 -0.02426 -1.08323 D41 0.94937 -0.00023 -0.01352 -0.02251 -0.03608 0.91329 D42 1.10656 0.00023 -0.01153 -0.01080 -0.02228 1.08428 D43 3.11489 -0.00023 -0.01419 -0.01989 -0.03410 3.08079 D44 3.11502 0.00024 -0.01023 -0.01471 -0.02480 3.09021 D45 -1.15983 -0.00023 -0.01289 -0.02380 -0.03662 -1.19645 D46 -1.03778 0.00032 -0.01108 -0.00874 -0.01938 -1.05716 D47 0.91023 0.00071 -0.00889 -0.00821 -0.01705 0.89318 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.186384 0.001800 NO RMS Displacement 0.039889 0.001200 NO Predicted change in Energy=-1.000427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646649 -0.003897 0.117204 2 6 0 -1.581618 0.892386 0.048200 3 6 0 -0.311126 0.540256 0.538204 4 6 0 -0.115980 -0.731118 1.101989 5 6 0 -1.196877 -1.632249 1.163277 6 6 0 -2.451755 -1.273262 0.675155 7 1 0 0.532765 2.510594 0.911504 8 1 0 -3.625224 0.279363 -0.265645 9 1 0 -1.734784 1.875119 -0.397378 10 6 0 0.779125 1.566090 0.378907 11 6 0 1.196917 -1.157163 1.659094 12 1 0 -1.049408 -2.621851 1.592989 13 1 0 -3.279600 -1.978651 0.726161 14 1 0 1.318575 -2.255788 1.622553 15 16 0 2.595283 -0.368219 0.790360 16 8 0 2.553087 -0.796747 -0.607146 17 8 0 2.037633 1.212575 0.954552 18 1 0 1.266095 -0.871210 2.728842 19 1 0 0.957257 1.782728 -0.697616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393691 0.000000 3 C 2.434751 1.406503 0.000000 4 C 2.811217 2.427825 1.404396 0.000000 5 C 2.418189 2.786612 2.427972 1.408592 0.000000 6 C 1.400208 2.416660 2.808897 2.435561 1.393504 7 H 4.130648 2.799019 2.175715 3.311473 4.496465 8 H 1.088310 2.156530 3.420159 3.899525 3.404842 9 H 2.151045 1.089845 2.164249 3.414836 3.876418 10 C 3.777469 2.477166 1.505442 2.569285 3.840468 11 C 4.298889 3.809973 2.532157 1.488482 2.490340 12 H 3.403352 3.875497 3.414169 2.165003 1.088904 13 H 2.161275 3.403766 3.897699 3.421415 2.156107 14 H 4.802092 4.560779 3.413151 2.157209 2.631964 15 S 5.297521 4.425656 3.055507 2.753136 4.014638 16 O 5.309477 4.514248 3.362011 3.170073 4.230212 17 O 4.911563 3.744726 2.478311 2.904777 4.312614 18 H 4.783560 4.290173 3.046105 2.139253 3.016024 19 H 4.104157 2.791924 2.163281 3.272589 4.445817 6 7 8 9 10 6 C 0.000000 7 H 4.825018 0.000000 8 H 2.161661 4.863430 0.000000 9 H 3.402452 2.694212 2.477409 0.000000 10 C 4.311412 1.111954 4.633509 2.649123 0.000000 11 C 3.780797 3.801636 5.387140 4.692407 3.038015 12 H 2.151206 5.413842 4.301905 4.965283 4.728253 13 H 1.088807 5.892521 2.490333 4.301202 5.399909 14 H 4.009777 4.882774 5.868000 5.519738 4.055171 15 S 5.128838 3.543476 6.342651 5.019240 2.685009 16 O 5.188431 4.162511 6.280618 5.056551 3.114842 17 O 5.139266 1.987797 5.867514 4.061749 1.428350 18 H 4.266343 3.908592 5.849425 5.130384 3.420492 19 H 4.779639 1.816384 4.842091 2.710307 1.112459 11 12 13 14 15 11 C 0.000000 12 H 2.682472 0.000000 13 H 4.645903 2.477671 0.000000 14 H 1.105944 2.396292 4.692924 0.000000 15 S 1.825530 4.359684 6.091951 2.425994 0.000000 16 O 2.665509 4.598866 6.098757 2.936729 1.462340 17 O 2.611291 4.963893 6.205566 3.604554 1.684292 18 H 1.109466 3.117123 5.089253 1.773044 2.403633 19 H 3.775510 5.354800 5.841752 4.671547 3.086061 16 17 18 19 16 O 0.000000 17 O 2.596529 0.000000 18 H 3.576409 2.843507 0.000000 19 H 3.034559 2.054738 4.345041 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 3.028783 0.516390 0.312951 2 6 0 1.897236 1.317885 0.173016 3 6 0 0.648207 0.752110 -0.140158 4 6 0 0.542736 -0.637745 -0.311938 5 6 0 1.690659 -1.440555 -0.163947 6 6 0 2.923536 -0.869861 0.146181 7 1 0 -0.359056 2.469453 -1.017593 8 1 0 3.989985 0.965224 0.555966 9 1 0 1.981300 2.395157 0.315072 10 6 0 -0.516793 1.701435 -0.229108 11 6 0 -0.744156 -1.296305 -0.666599 12 1 0 1.613183 -2.519462 -0.289112 13 1 0 3.803841 -1.500435 0.259937 14 1 0 -0.776569 -2.344488 -0.315352 15 16 0 -2.181086 -0.392516 0.004933 16 8 0 -2.072915 -0.400150 1.463247 17 8 0 -1.755717 1.110728 -0.624478 18 1 0 -0.860338 -1.333266 -1.769346 19 1 0 -0.687162 2.203320 0.748977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0978073 0.7512743 0.6292427 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 343.6299707988 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003651 0.002136 0.000558 Ang= 0.49 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) = -0.779163473557E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9977 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 0.000083764 0.000051809 0.000051431 2 6 -0.000130990 -0.000198249 -0.000224120 3 6 -0.000378307 0.000755834 -0.000955203 4 6 -0.000637651 -0.000574773 0.000417783 5 6 0.000059881 0.000120673 -0.000049819 6 6 0.000115274 0.000144291 0.000212977 7 1 0.000097127 -0.000275432 -0.000243209 8 1 0.000019456 0.000022469 0.000036582 9 1 -0.000062533 0.000013442 0.000139857 10 6 0.000230897 -0.000344093 0.000548437 11 6 0.000637476 0.000018855 -0.000036514 12 1 0.000004419 0.000101728 -0.000009250 13 1 0.000047470 -0.000015914 -0.000037928 14 1 0.000044364 -0.000159392 -0.000029186 15 16 0.000127612 -0.000802137 0.000816965 16 8 -0.000002505 0.000324906 -0.000264334 17 8 -0.000130735 0.001134176 -0.000849100 18 1 -0.000157814 -0.000191865 -0.000041883 19 1 0.000032795 -0.000126328 0.000516513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134176 RMS 0.000368145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653894 RMS 0.000189769 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 4.3802D-01 8.6480D-01 Trust test= 1.25D+00 RLast= 2.88D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00668 0.01230 0.01610 0.01741 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04424 0.05687 0.05954 0.06786 Eigenvalues --- 0.07118 0.10055 0.10782 0.12156 0.12310 Eigenvalues --- 0.14747 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19659 0.21343 0.22000 0.22726 0.23086 Eigenvalues --- 0.24532 0.24663 0.31692 0.32506 0.32751 Eigenvalues --- 0.33174 0.33448 0.34789 0.34877 0.34933 Eigenvalues --- 0.35005 0.35037 0.38003 0.41424 0.41537 Eigenvalues --- 0.42633 0.44539 0.45834 0.46280 0.55597 Eigenvalues --- 0.92019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.81562391D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37476 -0.44690 0.07214 Iteration 1 RMS(Cart)= 0.02668236 RMS(Int)= 0.00046138 Iteration 2 RMS(Cart)= 0.00053883 RMS(Int)= 0.00016885 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 -0.00017 0.00023 -0.00090 -0.00064 2.63306 R2 2.64601 -0.00001 0.00000 -0.00062 -0.00053 2.64548 R3 2.05661 -0.00002 0.00005 -0.00019 -0.00015 2.05646 R4 2.65791 0.00002 0.00033 -0.00052 -0.00024 2.65767 R5 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R6 2.65392 0.00065 0.00015 -0.00039 -0.00038 2.65354 R7 2.84487 0.00003 0.00121 -0.00040 0.00068 2.84555 R8 2.66185 -0.00035 0.00095 -0.00174 -0.00082 2.66103 R9 2.81282 0.00059 -0.00017 0.00022 0.00012 2.81294 R10 2.63334 -0.00014 0.00021 -0.00109 -0.00084 2.63250 R11 2.05773 -0.00010 0.00015 -0.00039 -0.00024 2.05749 R12 2.05755 -0.00003 0.00008 -0.00024 -0.00015 2.05739 R13 2.10129 -0.00037 0.00009 -0.00058 -0.00050 2.10079 R14 2.69919 -0.00037 0.00105 -0.00200 -0.00103 2.69816 R15 2.10224 -0.00052 0.00023 -0.00074 -0.00051 2.10173 R16 2.08993 0.00016 0.00037 0.00074 0.00110 2.09103 R17 3.44975 0.00004 -0.00173 -0.00135 -0.00296 3.44680 R18 2.09659 -0.00010 0.00094 0.00007 0.00101 2.09760 R19 2.76342 0.00016 0.00017 0.00033 0.00050 2.76392 R20 3.18285 0.00054 0.00501 0.00168 0.00674 3.18959 A1 2.09021 0.00005 -0.00014 -0.00011 -0.00024 2.08996 A2 2.09708 -0.00004 -0.00004 -0.00004 -0.00009 2.09700 A3 2.09588 0.00000 0.00018 0.00016 0.00034 2.09622 A4 2.10834 -0.00007 0.00035 -0.00032 -0.00009 2.10825 A5 2.08603 0.00000 -0.00015 0.00001 -0.00008 2.08595 A6 2.08879 0.00007 -0.00021 0.00033 0.00018 2.08897 A7 2.08520 -0.00004 -0.00002 0.00019 0.00029 2.08550 A8 2.03388 0.00038 -0.00127 0.00057 -0.00022 2.03366 A9 2.16364 -0.00033 0.00113 -0.00066 -0.00018 2.16346 A10 2.08287 -0.00006 -0.00044 -0.00012 -0.00052 2.08234 A11 2.13167 -0.00001 0.00207 0.00156 0.00323 2.13490 A12 2.06854 0.00008 -0.00165 -0.00146 -0.00275 2.06579 A13 2.10712 0.00000 0.00033 0.00013 0.00037 2.10749 A14 2.08822 -0.00003 0.00006 -0.00027 -0.00017 2.08806 A15 2.08784 0.00002 -0.00039 0.00014 -0.00020 2.08763 A16 2.09262 0.00013 -0.00008 0.00023 0.00017 2.09280 A17 2.09457 -0.00004 0.00010 0.00009 0.00017 2.09475 A18 2.09599 -0.00009 -0.00002 -0.00032 -0.00035 2.09564 A19 1.94730 -0.00002 0.00003 0.00117 0.00145 1.94875 A20 2.01175 0.00056 -0.00228 0.00025 -0.00286 2.00888 A21 1.92950 -0.00012 -0.00048 -0.00146 -0.00181 1.92769 A22 1.78483 -0.00024 -0.00020 -0.00059 -0.00056 1.78428 A23 1.91088 0.00001 0.00107 -0.00018 0.00083 1.91172 A24 1.87246 -0.00021 0.00208 0.00088 0.00326 1.87571 A25 1.94872 0.00000 -0.00075 -0.00215 -0.00281 1.94591 A26 1.95394 0.00004 0.00377 0.00519 0.00864 1.96258 A27 1.91995 -0.00010 -0.00061 -0.00251 -0.00304 1.91691 A28 1.90639 0.00006 -0.00120 -0.00133 -0.00237 1.90401 A29 1.85567 -0.00004 0.00053 -0.00059 -0.00011 1.85556 A30 1.87517 0.00004 -0.00196 0.00121 -0.00072 1.87445 A31 1.88182 0.00014 0.00073 0.00072 0.00142 1.88324 A32 1.67660 0.00017 0.00273 0.00223 0.00454 1.68115 A33 1.93761 -0.00042 -0.00510 -0.00573 -0.01072 1.92689 A34 2.07684 -0.00016 -0.00576 -0.00448 -0.01079 2.06605 D1 -0.00488 -0.00006 0.00017 -0.00046 -0.00030 -0.00518 D2 3.12924 0.00008 -0.00125 0.00256 0.00129 3.13053 D3 -3.14103 -0.00008 0.00035 -0.00178 -0.00142 3.14073 D4 -0.00692 0.00007 -0.00107 0.00124 0.00017 -0.00675 D5 0.00459 0.00000 0.00178 -0.00047 0.00132 0.00591 D6 -3.13576 0.00004 0.00093 0.00040 0.00134 -3.13443 D7 3.14075 0.00001 0.00160 0.00085 0.00244 -3.13999 D8 0.00039 0.00005 0.00075 0.00171 0.00247 0.00286 D9 0.00121 0.00006 -0.00251 0.00033 -0.00218 -0.00097 D10 3.11153 0.00011 -0.00946 0.00369 -0.00581 3.10572 D11 -3.13290 -0.00008 -0.00109 -0.00269 -0.00377 -3.13667 D12 -0.02258 -0.00003 -0.00804 0.00067 -0.00740 -0.02998 D13 0.00271 0.00001 0.00288 0.00071 0.00359 0.00630 D14 -3.12318 -0.00004 0.00460 0.00246 0.00704 -3.11614 D15 -3.10514 -0.00006 0.01040 -0.00294 0.00751 -3.09764 D16 0.05215 -0.00011 0.01212 -0.00119 0.01096 0.06311 D17 1.05529 -0.00018 -0.02468 -0.02443 -0.04903 1.00626 D18 3.08074 -0.00013 -0.02644 -0.02418 -0.05063 3.03011 D19 -1.07564 -0.00009 -0.02573 -0.02398 -0.04983 -1.12547 D20 -2.11913 -0.00013 -0.03199 -0.02088 -0.05283 -2.17196 D21 -0.09369 -0.00007 -0.03376 -0.02064 -0.05443 -0.14811 D22 2.03312 -0.00004 -0.03304 -0.02044 -0.05363 1.97949 D23 -0.00299 -0.00007 -0.00095 -0.00164 -0.00261 -0.00560 D24 3.13409 -0.00001 -0.00214 -0.00015 -0.00230 3.13180 D25 3.12347 -0.00003 -0.00258 -0.00331 -0.00587 3.11760 D26 -0.02263 0.00003 -0.00377 -0.00181 -0.00556 -0.02819 D27 -2.68105 0.00011 0.01035 0.01782 0.02826 -2.65279 D28 -0.53738 0.00022 0.01099 0.01831 0.02943 -0.50796 D29 1.54620 0.00022 0.01055 0.02150 0.03206 1.57827 D30 0.47612 0.00006 0.01205 0.01955 0.03167 0.50778 D31 2.61978 0.00017 0.01270 0.02004 0.03283 2.65261 D32 -1.57981 0.00018 0.01225 0.02323 0.03547 -1.54435 D33 -0.00066 0.00008 -0.00140 0.00153 0.00014 -0.00052 D34 3.13969 0.00003 -0.00055 0.00066 0.00012 3.13981 D35 -3.13775 0.00001 -0.00021 0.00003 -0.00017 -3.13792 D36 0.00260 -0.00003 0.00064 -0.00083 -0.00019 0.00241 D37 0.71683 -0.00012 0.02780 0.02063 0.04824 0.76507 D38 2.83288 0.00000 0.02647 0.02181 0.04810 2.88098 D39 -1.44040 -0.00018 0.02837 0.02168 0.05004 -1.39036 D40 -1.08323 0.00013 -0.00829 -0.00944 -0.01771 -1.10094 D41 0.91329 -0.00022 -0.01253 -0.01456 -0.02712 0.88616 D42 1.08428 0.00020 -0.00750 -0.00954 -0.01703 1.06725 D43 3.08079 -0.00015 -0.01173 -0.01467 -0.02644 3.05435 D44 3.09021 0.00020 -0.00854 -0.01028 -0.01874 3.07148 D45 -1.19645 -0.00015 -0.01277 -0.01540 -0.02815 -1.22461 D46 -1.05716 0.00025 -0.00645 -0.00323 -0.00937 -1.06653 D47 0.89318 0.00037 -0.00573 -0.00295 -0.00863 0.88454 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.113648 0.001800 NO RMS Displacement 0.026645 0.001200 NO Predicted change in Energy=-2.699023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652600 0.001646 0.130457 2 6 0 -1.586096 0.895158 0.055335 3 6 0 -0.312801 0.538380 0.534212 4 6 0 -0.116830 -0.733791 1.095404 5 6 0 -1.199022 -1.632374 1.161126 6 6 0 -2.456165 -1.269502 0.683075 7 1 0 0.522725 2.523339 0.851364 8 1 0 -3.633682 0.288989 -0.242587 9 1 0 -1.740723 1.879981 -0.385040 10 6 0 0.780691 1.559158 0.361809 11 6 0 1.195352 -1.165449 1.650033 12 1 0 -1.050809 -2.623461 1.586822 13 1 0 -3.284758 -1.973600 0.737875 14 1 0 1.322693 -2.262576 1.582951 15 16 0 2.602605 -0.349939 0.824543 16 8 0 2.596774 -0.756487 -0.580412 17 8 0 2.022609 1.227182 0.983140 18 1 0 1.250349 -0.910534 2.728965 19 1 0 0.983407 1.732837 -0.717868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393355 0.000000 3 C 2.434288 1.406376 0.000000 4 C 2.811071 2.427748 1.404194 0.000000 5 C 2.417682 2.785860 2.427052 1.408159 0.000000 6 C 1.399925 2.415954 2.807954 2.435054 1.393060 7 H 4.118413 2.780604 2.176867 3.328285 4.508915 8 H 1.088233 2.156109 3.419629 3.899301 3.404352 9 H 2.150674 1.089824 2.164227 3.414755 3.875656 10 C 3.777148 2.477196 1.505800 2.569303 3.839797 11 C 4.298600 3.811249 2.534288 1.488545 2.487987 12 H 3.402634 3.874619 3.413193 2.164408 1.088779 13 H 2.161059 3.403100 3.896672 3.420632 2.155428 14 H 4.799936 4.556967 3.408819 2.155716 2.633275 15 S 5.312490 4.437022 3.061535 2.759717 4.026202 16 O 5.351263 4.541861 3.374121 3.189438 4.267106 17 O 4.907808 3.740830 2.475909 2.904344 4.311339 18 H 4.776748 4.295840 3.059368 2.137508 2.996430 19 H 4.115485 2.811030 2.162079 3.253110 4.429250 6 7 8 9 10 6 C 0.000000 7 H 4.825738 0.000000 8 H 2.161549 4.844044 0.000000 9 H 3.401760 2.658158 2.476861 0.000000 10 C 4.310657 1.111690 4.633067 2.649196 0.000000 11 C 3.778811 3.833726 5.386740 4.694327 3.042194 12 H 2.150579 5.431985 4.301202 4.964395 4.727510 13 H 1.088726 5.893409 2.490455 4.300590 5.399044 14 H 4.009456 4.907153 5.865895 5.515278 4.048531 15 S 5.143614 3.547161 6.359110 5.029925 2.679206 16 O 5.233715 4.136293 6.326589 5.079667 3.090008 17 O 5.136427 1.986716 5.863125 4.057183 1.427803 18 H 4.248855 3.980741 5.841467 5.141062 3.453025 19 H 4.775702 1.816483 4.860874 2.748329 1.112188 11 12 13 14 15 11 C 0.000000 12 H 2.678626 0.000000 13 H 4.642901 2.476602 0.000000 14 H 1.106527 2.400784 4.693214 0.000000 15 S 1.823965 4.370058 6.107768 2.423126 0.000000 16 O 2.665730 4.635445 6.149118 2.927751 1.462605 17 O 2.617973 4.963646 6.202685 3.609441 1.687856 18 H 1.110001 3.087708 5.065742 1.773866 2.402017 19 H 3.748591 5.331694 5.837302 4.623008 3.055944 16 17 18 19 16 O 0.000000 17 O 2.590231 0.000000 18 H 3.576110 2.866028 0.000000 19 H 2.969609 2.056467 4.351933 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 3.037224 0.521049 0.297763 2 6 0 1.902900 1.318987 0.163439 3 6 0 0.651742 0.748104 -0.130820 4 6 0 0.547311 -0.642911 -0.291854 5 6 0 1.697918 -1.441830 -0.147832 6 6 0 2.932461 -0.866530 0.144657 7 1 0 -0.352303 2.489839 -0.965686 8 1 0 4.000325 0.973973 0.524797 9 1 0 1.986803 2.397747 0.293642 10 6 0 -0.517521 1.693823 -0.207454 11 6 0 -0.738318 -1.310054 -0.635141 12 1 0 1.621291 -2.521838 -0.262499 13 1 0 3.814651 -1.494883 0.255278 14 1 0 -0.773038 -2.346423 -0.248959 15 16 0 -2.186857 -0.392716 -0.012988 16 8 0 -2.112262 -0.371576 1.447561 17 8 0 -1.743039 1.107421 -0.646607 18 1 0 -0.841208 -1.384569 -1.737848 19 1 0 -0.706704 2.159011 0.784903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1128389 0.7477009 0.6257057 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 343.5413079811 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003471 0.001618 0.000236 Ang= 0.44 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) = -0.779562675399E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9977 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 -0.000226376 0.000100228 0.000011384 2 6 0.000001052 0.000061768 -0.000210046 3 6 -0.000153047 0.000942704 -0.000994398 4 6 -0.000282404 -0.000215661 0.000265886 5 6 0.000029199 -0.000274624 0.000159058 6 6 -0.000296596 -0.000052530 0.000092162 7 1 0.000101670 -0.000199170 -0.000221033 8 1 -0.000039840 -0.000002234 -0.000020023 9 1 -0.000019074 0.000021019 0.000065562 10 6 0.000096417 -0.000303555 0.000665100 11 6 0.000749705 -0.000088129 0.000212922 12 1 -0.000011818 -0.000003601 0.000068737 13 1 -0.000042010 -0.000040392 -0.000034306 14 1 0.000064292 -0.000109169 0.000008290 15 16 0.000116433 0.000222126 0.000681014 16 8 0.000002569 0.000021412 -0.000352648 17 8 0.000039820 0.000129265 -0.000537522 18 1 -0.000105171 -0.000238677 -0.000144003 19 1 -0.000024821 0.000029219 0.000283865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994398 RMS 0.000291038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869486 RMS 0.000180998 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.99D-05 DEPred=-2.70D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 7.3666D-01 5.4908D-01 Trust test= 1.48D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00361 0.01379 0.01610 0.01734 Eigenvalues --- 0.02016 0.02103 0.02119 0.02121 0.02139 Eigenvalues --- 0.02551 0.04231 0.05507 0.06005 0.06809 Eigenvalues --- 0.07155 0.10123 0.10839 0.12090 0.12300 Eigenvalues --- 0.14853 0.15989 0.16001 0.16003 0.16018 Eigenvalues --- 0.19608 0.21462 0.22000 0.22752 0.23100 Eigenvalues --- 0.24139 0.24663 0.31708 0.32566 0.32786 Eigenvalues --- 0.33193 0.33638 0.34857 0.34918 0.34997 Eigenvalues --- 0.35024 0.35587 0.38225 0.40598 0.41508 Eigenvalues --- 0.42715 0.44295 0.45841 0.46418 0.58354 Eigenvalues --- 0.92219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.04111706D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73202 -0.53989 -0.57936 0.38723 Iteration 1 RMS(Cart)= 0.01684986 RMS(Int)= 0.00016920 Iteration 2 RMS(Cart)= 0.00019445 RMS(Int)= 0.00004485 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00029 -0.00012 0.00073 0.00061 2.63367 R2 2.64548 0.00029 0.00033 -0.00064 -0.00029 2.64519 R3 2.05646 0.00004 -0.00001 0.00007 0.00006 2.05652 R4 2.65767 0.00022 0.00030 -0.00031 -0.00002 2.65764 R5 2.05947 0.00000 0.00008 -0.00008 0.00000 2.05947 R6 2.65354 0.00080 0.00052 0.00115 0.00165 2.65519 R7 2.84555 -0.00007 -0.00014 0.00056 0.00049 2.84604 R8 2.66103 0.00035 0.00017 0.00011 0.00027 2.66130 R9 2.81294 0.00087 0.00211 -0.00127 0.00078 2.81372 R10 2.63250 0.00040 0.00004 0.00051 0.00056 2.63306 R11 2.05749 0.00003 -0.00007 0.00008 0.00002 2.05751 R12 2.05739 0.00006 0.00000 0.00014 0.00014 2.05753 R13 2.10079 -0.00029 -0.00037 -0.00054 -0.00091 2.09988 R14 2.69816 -0.00014 -0.00119 0.00116 0.00003 2.69819 R15 2.10173 -0.00028 -0.00104 0.00038 -0.00065 2.10108 R16 2.09103 0.00012 0.00122 0.00009 0.00130 2.09234 R17 3.44680 0.00013 -0.00223 -0.00071 -0.00300 3.44379 R18 2.09760 -0.00020 0.00098 -0.00073 0.00025 2.09785 R19 2.76392 0.00033 0.00031 -0.00007 0.00024 2.76416 R20 3.18959 -0.00011 0.00504 -0.00116 0.00389 3.19347 A1 2.08996 0.00006 -0.00018 0.00011 -0.00007 2.08990 A2 2.09700 -0.00002 -0.00021 0.00010 -0.00012 2.09688 A3 2.09622 -0.00004 0.00039 -0.00020 0.00019 2.09641 A4 2.10825 0.00001 -0.00022 0.00062 0.00038 2.10864 A5 2.08595 -0.00001 -0.00011 -0.00020 -0.00030 2.08565 A6 2.08897 0.00000 0.00033 -0.00042 -0.00007 2.08889 A7 2.08550 -0.00001 0.00063 -0.00091 -0.00027 2.08523 A8 2.03366 0.00041 0.00011 0.00067 0.00086 2.03452 A9 2.16346 -0.00040 -0.00089 0.00042 -0.00043 2.16303 A10 2.08234 -0.00008 -0.00076 0.00033 -0.00040 2.08194 A11 2.13490 -0.00007 0.00205 0.00058 0.00251 2.13741 A12 2.06579 0.00014 -0.00133 -0.00092 -0.00215 2.06364 A13 2.10749 -0.00003 0.00025 0.00010 0.00032 2.10781 A14 2.08806 0.00002 -0.00004 0.00009 0.00006 2.08812 A15 2.08763 0.00002 -0.00021 -0.00018 -0.00038 2.08725 A16 2.09280 0.00005 0.00025 -0.00022 0.00003 2.09283 A17 2.09475 -0.00004 0.00013 0.00004 0.00016 2.09491 A18 2.09564 -0.00001 -0.00038 0.00018 -0.00020 2.09544 A19 1.94875 -0.00002 0.00136 -0.00315 -0.00181 1.94694 A20 2.00888 0.00045 -0.00176 0.00593 0.00421 2.01309 A21 1.92769 -0.00008 -0.00207 0.00172 -0.00035 1.92734 A22 1.78428 -0.00014 0.00044 -0.00039 0.00006 1.78434 A23 1.91172 -0.00005 0.00051 -0.00097 -0.00047 1.91125 A24 1.87571 -0.00018 0.00181 -0.00354 -0.00175 1.87396 A25 1.94591 0.00006 -0.00145 -0.00149 -0.00284 1.94307 A26 1.96258 0.00003 0.00685 0.00181 0.00843 1.97101 A27 1.91691 -0.00009 -0.00206 0.00001 -0.00203 1.91489 A28 1.90401 0.00003 -0.00244 -0.00107 -0.00344 1.90057 A29 1.85556 -0.00007 -0.00051 -0.00053 -0.00108 1.85448 A30 1.87445 0.00003 -0.00078 0.00124 0.00053 1.87497 A31 1.88324 0.00002 0.00097 0.00014 0.00112 1.88436 A32 1.68115 0.00006 0.00326 0.00691 0.01001 1.69116 A33 1.92689 -0.00017 -0.00894 -0.00147 -0.01040 1.91649 A34 2.06605 0.00013 -0.00773 0.00818 0.00043 2.06648 D1 -0.00518 -0.00004 -0.00081 0.00006 -0.00076 -0.00593 D2 3.13053 0.00005 0.00188 -0.00032 0.00155 3.13209 D3 3.14073 -0.00003 -0.00167 -0.00008 -0.00175 3.13898 D4 -0.00675 0.00006 0.00102 -0.00045 0.00056 -0.00619 D5 0.00591 -0.00001 0.00144 -0.00189 -0.00044 0.00546 D6 -3.13443 0.00002 0.00144 -0.00114 0.00031 -3.13412 D7 -3.13999 -0.00001 0.00230 -0.00175 0.00054 -3.13945 D8 0.00286 0.00002 0.00230 -0.00100 0.00130 0.00416 D9 -0.00097 0.00004 -0.00153 0.00256 0.00104 0.00007 D10 3.10572 0.00011 -0.00165 0.00815 0.00647 3.11219 D11 -3.13667 -0.00004 -0.00423 0.00294 -0.00128 -3.13795 D12 -0.02998 0.00003 -0.00434 0.00853 0.00416 -0.02583 D13 0.00630 -0.00001 0.00320 -0.00332 -0.00012 0.00618 D14 -3.11614 0.00000 0.00538 -0.00294 0.00244 -3.11370 D15 -3.09764 -0.00011 0.00339 -0.00936 -0.00601 -3.10364 D16 0.06311 -0.00009 0.00557 -0.00897 -0.00344 0.05966 D17 1.00626 -0.00013 -0.03879 0.01818 -0.02062 0.98564 D18 3.03011 -0.00002 -0.03840 0.01940 -0.01902 3.01109 D19 -1.12547 0.00001 -0.03893 0.02039 -0.01853 -1.14400 D20 -2.17196 -0.00005 -0.03895 0.02402 -0.01491 -2.18687 D21 -0.14811 0.00006 -0.03855 0.02523 -0.01331 -0.16142 D22 1.97949 0.00009 -0.03908 0.02623 -0.01282 1.96667 D23 -0.00560 -0.00003 -0.00260 0.00152 -0.00108 -0.00668 D24 3.13180 0.00003 -0.00264 0.00195 -0.00069 3.13111 D25 3.11760 -0.00004 -0.00465 0.00117 -0.00348 3.11412 D26 -0.02819 0.00002 -0.00468 0.00159 -0.00309 -0.03128 D27 -2.65279 0.00005 0.02327 0.00248 0.02575 -2.62704 D28 -0.50796 0.00016 0.02403 0.00129 0.02532 -0.48264 D29 1.57827 0.00015 0.02609 0.00404 0.03009 1.60835 D30 0.50778 0.00006 0.02541 0.00284 0.02827 0.53605 D31 2.65261 0.00017 0.02618 0.00166 0.02784 2.68045 D32 -1.54435 0.00017 0.02823 0.00440 0.03260 -1.51174 D33 -0.00052 0.00004 0.00027 0.00109 0.00137 0.00085 D34 3.13981 0.00002 0.00027 0.00034 0.00062 3.14043 D35 -3.13792 -0.00002 0.00030 0.00067 0.00098 -3.13694 D36 0.00241 -0.00005 0.00030 -0.00008 0.00023 0.00264 D37 0.76507 -0.00003 0.03481 -0.03388 0.00099 0.76606 D38 2.88098 0.00009 0.03588 -0.03482 0.00108 2.88206 D39 -1.39036 -0.00011 0.03734 -0.03746 -0.00010 -1.39045 D40 -1.10094 -0.00003 -0.01333 -0.00812 -0.02145 -1.12239 D41 0.88616 -0.00019 -0.02144 -0.00690 -0.02839 0.85777 D42 1.06725 0.00010 -0.01218 -0.00956 -0.02176 1.04549 D43 3.05435 -0.00006 -0.02029 -0.00834 -0.02870 3.02565 D44 3.07148 0.00005 -0.01444 -0.01007 -0.02448 3.04700 D45 -1.22461 -0.00011 -0.02254 -0.00885 -0.03142 -1.25603 D46 -1.06653 0.00013 -0.00620 0.02479 0.01872 -1.04781 D47 0.88454 0.00013 -0.00608 0.02762 0.02154 0.90608 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.079260 0.001800 NO RMS Displacement 0.016835 0.001200 NO Predicted change in Energy=-2.060023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657623 0.004323 0.137333 2 6 0 -1.588879 0.894885 0.053492 3 6 0 -0.313723 0.536572 0.526196 4 6 0 -0.117512 -0.735626 1.089426 5 6 0 -1.201856 -1.631244 1.162787 6 6 0 -2.461283 -1.265836 0.691869 7 1 0 0.514391 2.525420 0.828217 8 1 0 -3.640350 0.293930 -0.229668 9 1 0 -1.744116 1.879508 -0.387117 10 6 0 0.780294 1.556972 0.352627 11 6 0 1.194747 -1.171419 1.641747 12 1 0 -1.053945 -2.622099 1.589151 13 1 0 -3.291306 -1.967810 0.753300 14 1 0 1.326359 -2.266978 1.550336 15 16 0 2.609779 -0.339006 0.850656 16 8 0 2.638716 -0.737654 -0.556407 17 8 0 2.019248 1.238503 0.986847 18 1 0 1.238788 -0.942666 2.727163 19 1 0 0.991991 1.719182 -0.726754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393680 0.000000 3 C 2.434825 1.406364 0.000000 4 C 2.811791 2.428301 1.405068 0.000000 5 C 2.417828 2.785973 2.427643 1.408302 0.000000 6 C 1.399773 2.416056 2.808582 2.435659 1.393356 7 H 4.110344 2.771748 2.175432 3.331959 4.509467 8 H 1.088262 2.156353 3.420037 3.900049 3.404626 9 H 2.150782 1.089825 2.164173 3.415399 3.875774 10 C 3.778405 2.478068 1.506060 2.570007 3.840573 11 C 4.299580 3.813232 2.537158 1.488959 2.486875 12 H 3.402595 3.874736 3.413943 2.164581 1.088788 13 H 2.161083 3.403382 3.897372 3.421144 2.155634 14 H 4.798698 4.553738 3.405675 2.154586 2.635569 15 S 5.326559 4.448223 3.069003 2.766304 4.036814 16 O 5.392867 4.572715 3.393019 3.210229 4.301642 17 O 4.911008 3.742700 2.479448 2.910919 4.317628 18 H 4.773472 4.303581 3.072896 2.136492 2.979623 19 H 4.123963 2.819422 2.161791 3.248937 4.428169 6 7 8 9 10 6 C 0.000000 7 H 4.821498 0.000000 8 H 2.161550 4.833275 0.000000 9 H 3.401724 2.644824 2.476803 0.000000 10 C 4.311745 1.111206 4.634268 2.650263 0.000000 11 C 3.778589 3.845950 5.387727 4.696953 3.045935 12 H 2.150620 5.434671 4.301258 4.964518 4.728431 13 H 1.088798 5.888808 2.490688 4.300722 5.400237 14 H 4.010670 4.914044 5.864713 5.511342 4.044168 15 S 5.157509 3.549097 6.374310 5.040862 2.681377 16 O 5.277041 4.132504 6.371625 5.107584 3.089561 17 O 5.141389 1.986432 5.865422 4.057287 1.427818 18 H 4.235255 4.019747 5.837637 5.153749 3.478050 19 H 4.779949 1.815504 4.872065 2.761764 1.111842 11 12 13 14 15 11 C 0.000000 12 H 2.676538 0.000000 13 H 4.642009 2.476394 0.000000 14 H 1.107216 2.406961 4.695487 0.000000 15 S 1.822376 4.379585 6.122523 2.419463 0.000000 16 O 2.665536 4.668008 6.196272 2.915387 1.462731 17 O 2.629909 4.971069 6.207815 3.617459 1.689913 18 H 1.110133 3.061404 5.046663 1.773807 2.401105 19 H 3.742523 5.328789 5.842183 4.602870 3.056402 16 17 18 19 16 O 0.000000 17 O 2.582744 0.000000 18 H 3.575424 2.897467 0.000000 19 H 2.962561 2.054930 4.367595 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 3.045857 0.522277 0.289474 2 6 0 1.909343 1.318867 0.162488 3 6 0 0.656327 0.746493 -0.120705 4 6 0 0.551749 -0.645935 -0.276988 5 6 0 1.704501 -1.443128 -0.139292 6 6 0 2.941211 -0.865649 0.140904 7 1 0 -0.342053 2.492727 -0.949202 8 1 0 4.010473 0.977016 0.506367 9 1 0 1.993772 2.398171 0.287760 10 6 0 -0.513784 1.691467 -0.198688 11 6 0 -0.733894 -1.318297 -0.611722 12 1 0 1.628266 -2.523637 -0.249503 13 1 0 3.824823 -1.493065 0.246063 14 1 0 -0.771458 -2.344484 -0.197649 15 16 0 -2.191790 -0.393069 -0.029013 16 8 0 -2.150160 -0.359414 1.432738 17 8 0 -1.738332 1.111948 -0.649582 18 1 0 -0.825567 -1.424057 -1.712997 19 1 0 -0.709551 2.149585 0.795291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1221319 0.7437167 0.6216050 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 343.3117682906 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001594 0.001383 0.000347 Ang= 0.25 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) = -0.779719394062E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 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 -0.000015895 0.000174746 0.000012552 2 6 0.000072572 -0.000035580 -0.000072432 3 6 0.000294042 0.000204321 -0.000180698 4 6 -0.000340709 0.000397261 -0.000108971 5 6 0.000035699 -0.000066829 0.000039441 6 6 -0.000098373 -0.000119768 0.000026170 7 1 0.000157867 0.000060347 -0.000061361 8 1 -0.000008948 -0.000013363 -0.000043523 9 1 0.000000939 0.000004919 0.000011714 10 6 0.000178819 -0.000524361 0.000238862 11 6 0.000355868 -0.000042609 0.000281822 12 1 -0.000018231 0.000019665 0.000088586 13 1 -0.000015992 -0.000003453 -0.000008807 14 1 0.000027258 -0.000052206 0.000020359 15 16 -0.000039036 0.001675695 -0.000093066 16 8 -0.000009951 -0.000469530 -0.000313639 17 8 -0.000449496 -0.001075610 0.000321656 18 1 -0.000041933 -0.000178634 -0.000152818 19 1 -0.000084502 0.000044988 -0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675695 RMS 0.000319166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023623 RMS 0.000169752 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.57D-05 DEPred=-2.06D-05 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 9.2344D-01 3.2908D-01 Trust test= 7.61D-01 RLast= 1.10D-01 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00503 0.01508 0.01616 0.01772 Eigenvalues --- 0.02017 0.02113 0.02120 0.02122 0.02134 Eigenvalues --- 0.02525 0.04360 0.05797 0.06531 0.06951 Eigenvalues --- 0.07256 0.10181 0.10901 0.12079 0.12342 Eigenvalues --- 0.15381 0.15994 0.16002 0.16003 0.16020 Eigenvalues --- 0.19685 0.21522 0.22001 0.22759 0.22942 Eigenvalues --- 0.24061 0.24666 0.32200 0.32588 0.32858 Eigenvalues --- 0.33192 0.33623 0.34859 0.34924 0.34998 Eigenvalues --- 0.35024 0.36691 0.38338 0.39986 0.41607 Eigenvalues --- 0.43802 0.45147 0.45848 0.46442 0.56399 Eigenvalues --- 0.92250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.72602539D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35479 1.61645 -0.89955 -0.45772 0.38603 Iteration 1 RMS(Cart)= 0.02145399 RMS(Int)= 0.00033724 Iteration 2 RMS(Cart)= 0.00040413 RMS(Int)= 0.00007799 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00001 -0.00073 0.00079 0.00008 2.63375 R2 2.64519 0.00016 0.00043 0.00006 0.00054 2.64573 R3 2.05652 0.00002 -0.00009 0.00011 0.00001 2.05653 R4 2.65764 -0.00004 0.00017 -0.00014 0.00001 2.65765 R5 2.05947 0.00000 0.00004 -0.00006 -0.00002 2.05945 R6 2.65519 -0.00019 -0.00065 0.00031 -0.00039 2.65480 R7 2.84604 -0.00051 -0.00076 0.00008 -0.00066 2.84538 R8 2.66130 0.00010 -0.00048 0.00082 0.00032 2.66162 R9 2.81372 0.00042 0.00182 0.00038 0.00216 2.81589 R10 2.63306 0.00013 -0.00055 0.00079 0.00026 2.63333 R11 2.05751 0.00001 -0.00018 0.00022 0.00004 2.05755 R12 2.05753 0.00001 -0.00015 0.00016 0.00001 2.05754 R13 2.09988 -0.00001 0.00007 -0.00034 -0.00027 2.09961 R14 2.69819 -0.00048 -0.00185 -0.00021 -0.00203 2.69615 R15 2.10108 0.00000 -0.00086 0.00105 0.00020 2.10127 R16 2.09234 0.00005 0.00054 0.00005 0.00059 2.09292 R17 3.44379 0.00013 -0.00039 -0.00021 -0.00063 3.44316 R18 2.09785 -0.00019 0.00075 -0.00068 0.00007 2.09791 R19 2.76416 0.00043 0.00021 0.00069 0.00090 2.76506 R20 3.19347 -0.00102 0.00237 -0.00074 0.00167 3.19514 A1 2.08990 -0.00001 -0.00014 0.00003 -0.00010 2.08979 A2 2.09688 0.00001 -0.00015 0.00032 0.00016 2.09704 A3 2.09641 0.00000 0.00030 -0.00035 -0.00006 2.09635 A4 2.10864 0.00000 -0.00062 0.00035 -0.00032 2.10832 A5 2.08565 0.00000 0.00011 0.00013 0.00027 2.08592 A6 2.08889 0.00000 0.00051 -0.00048 0.00006 2.08895 A7 2.08523 0.00008 0.00090 -0.00017 0.00079 2.08601 A8 2.03452 0.00004 -0.00004 0.00106 0.00126 2.03578 A9 2.16303 -0.00011 -0.00111 -0.00088 -0.00209 2.16094 A10 2.08194 0.00003 -0.00049 0.00000 -0.00046 2.08148 A11 2.13741 -0.00014 0.00045 0.00140 0.00161 2.13902 A12 2.06364 0.00011 0.00002 -0.00143 -0.00120 2.06244 A13 2.10781 -0.00004 0.00001 0.00012 0.00008 2.10789 A14 2.08812 0.00002 -0.00014 0.00007 -0.00005 2.08807 A15 2.08725 0.00002 0.00012 -0.00018 -0.00004 2.08722 A16 2.09283 -0.00005 0.00031 -0.00030 0.00002 2.09285 A17 2.09491 0.00001 0.00003 -0.00011 -0.00009 2.09482 A18 2.09544 0.00004 -0.00034 0.00041 0.00007 2.09551 A19 1.94694 0.00004 0.00288 0.00041 0.00332 1.95026 A20 2.01309 0.00017 -0.00434 -0.00178 -0.00633 2.00676 A21 1.92734 -0.00001 -0.00216 0.00070 -0.00138 1.92597 A22 1.78434 -0.00010 0.00039 -0.00108 -0.00059 1.78374 A23 1.91125 -0.00007 0.00062 -0.00136 -0.00075 1.91049 A24 1.87396 -0.00005 0.00295 0.00303 0.00603 1.88000 A25 1.94307 0.00009 0.00001 -0.00161 -0.00148 1.94159 A26 1.97101 -0.00009 0.00219 0.00312 0.00497 1.97597 A27 1.91489 -0.00004 -0.00125 -0.00111 -0.00230 1.91258 A28 1.90057 0.00002 -0.00040 -0.00040 -0.00070 1.89987 A29 1.85448 -0.00007 -0.00005 -0.00069 -0.00079 1.85369 A30 1.87497 0.00008 -0.00062 0.00053 0.00001 1.87498 A31 1.88436 -0.00019 0.00033 -0.00033 -0.00008 1.88428 A32 1.69116 -0.00016 -0.00308 0.00069 -0.00262 1.68854 A33 1.91649 0.00032 -0.00305 -0.00018 -0.00319 1.91329 A34 2.06648 0.00022 -0.00854 -0.00269 -0.01141 2.05508 D1 -0.00593 0.00001 -0.00049 0.00112 0.00063 -0.00531 D2 3.13209 0.00002 0.00169 -0.00042 0.00125 3.13334 D3 3.13898 0.00002 -0.00104 0.00136 0.00031 3.13929 D4 -0.00619 0.00003 0.00113 -0.00019 0.00094 -0.00525 D5 0.00546 -0.00001 0.00144 -0.00151 -0.00007 0.00540 D6 -3.13412 -0.00001 0.00126 -0.00109 0.00018 -3.13394 D7 -3.13945 -0.00001 0.00200 -0.00175 0.00025 -3.13920 D8 0.00416 -0.00002 0.00182 -0.00133 0.00049 0.00464 D9 0.00007 0.00000 -0.00183 0.00124 -0.00059 -0.00052 D10 3.11219 0.00004 -0.00371 0.00150 -0.00225 3.10994 D11 -3.13795 -0.00001 -0.00401 0.00279 -0.00121 -3.13916 D12 -0.02583 0.00003 -0.00589 0.00304 -0.00288 -0.02870 D13 0.00618 -0.00002 0.00316 -0.00318 -0.00002 0.00616 D14 -3.11370 0.00001 0.00388 -0.00152 0.00236 -3.11134 D15 -3.10364 -0.00007 0.00525 -0.00349 0.00171 -3.10193 D16 0.05966 -0.00003 0.00597 -0.00183 0.00409 0.06375 D17 0.98564 0.00004 -0.02868 -0.01325 -0.04189 0.94375 D18 3.01109 0.00005 -0.02897 -0.01555 -0.04453 2.96657 D19 -1.14400 0.00010 -0.02994 -0.01228 -0.04225 -1.18625 D20 -2.18687 0.00008 -0.03067 -0.01297 -0.04358 -2.23045 D21 -0.16142 0.00010 -0.03097 -0.01527 -0.04622 -0.20764 D22 1.96667 0.00015 -0.03194 -0.01200 -0.04393 1.92274 D23 -0.00668 0.00002 -0.00224 0.00282 0.00058 -0.00610 D24 3.13111 0.00006 -0.00205 0.00312 0.00107 3.13218 D25 3.11412 -0.00001 -0.00291 0.00127 -0.00166 3.11246 D26 -0.03128 0.00002 -0.00272 0.00157 -0.00116 -0.03245 D27 -2.62704 -0.00001 0.00991 0.01404 0.02398 -2.60306 D28 -0.48264 0.00003 0.01101 0.01460 0.02561 -0.45703 D29 1.60835 0.00004 0.01078 0.01655 0.02728 1.63563 D30 0.53605 0.00002 0.01062 0.01566 0.02632 0.56237 D31 2.68045 0.00006 0.01172 0.01623 0.02796 2.70841 D32 -1.51174 0.00007 0.01149 0.01817 0.02962 -1.48212 D33 0.00085 -0.00001 -0.00007 -0.00047 -0.00054 0.00031 D34 3.14043 0.00000 0.00011 -0.00089 -0.00078 3.13965 D35 -3.13694 -0.00004 -0.00027 -0.00077 -0.00103 -3.13798 D36 0.00264 -0.00004 -0.00009 -0.00119 -0.00128 0.00136 D37 0.76606 0.00021 0.03585 0.01743 0.05335 0.81941 D38 2.88206 0.00029 0.03737 0.01623 0.05361 2.93567 D39 -1.39045 0.00015 0.03938 0.01539 0.05485 -1.33561 D40 -1.12239 -0.00022 -0.00082 -0.01076 -0.01155 -1.13395 D41 0.85777 0.00001 -0.00528 -0.01077 -0.01610 0.84167 D42 1.04549 -0.00015 0.00045 -0.01094 -0.01050 1.03499 D43 3.02565 0.00009 -0.00401 -0.01095 -0.01504 3.01061 D44 3.04700 -0.00017 -0.00015 -0.01167 -0.01177 3.03523 D45 -1.25603 0.00006 -0.00461 -0.01168 -0.01632 -1.27234 D46 -1.04781 -0.00017 -0.01820 -0.00464 -0.02258 -1.07039 D47 0.90608 -0.00036 -0.01999 -0.00476 -0.02467 0.88141 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.091917 0.001800 NO RMS Displacement 0.021474 0.001200 NO Predicted change in Energy=-2.268713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662063 0.008411 0.145909 2 6 0 -1.591746 0.896640 0.056866 3 6 0 -0.315004 0.534702 0.522484 4 6 0 -0.118170 -0.737749 1.084409 5 6 0 -1.204414 -1.630815 1.163717 6 6 0 -2.465573 -1.262538 0.699303 7 1 0 0.508737 2.533793 0.779577 8 1 0 -3.646119 0.300241 -0.215750 9 1 0 -1.747004 1.882196 -0.381616 10 6 0 0.782306 1.549840 0.342013 11 6 0 1.195666 -1.177665 1.632782 12 1 0 -1.056730 -2.621755 1.590013 13 1 0 -3.296790 -1.962751 0.764627 14 1 0 1.333169 -2.270524 1.517149 15 16 0 2.613741 -0.322141 0.873187 16 8 0 2.664756 -0.699977 -0.539475 17 8 0 2.000790 1.246826 1.019564 18 1 0 1.230322 -0.974684 2.723686 19 1 0 1.017845 1.676909 -0.737244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393721 0.000000 3 C 2.434641 1.406367 0.000000 4 C 2.812282 2.428682 1.404862 0.000000 5 C 2.418210 2.786247 2.427282 1.408468 0.000000 6 C 1.400058 2.416267 2.808252 2.435982 1.393496 7 H 4.102812 2.759458 2.177386 3.344985 4.519559 8 H 1.088268 2.156493 3.419983 3.900546 3.404971 9 H 2.150973 1.089813 2.164200 3.415617 3.876043 10 C 3.778642 2.478729 1.505710 2.568087 3.839117 11 C 4.301121 3.815222 2.539112 1.490102 2.487117 12 H 3.402985 3.875034 3.413649 2.164719 1.088807 13 H 2.161289 3.403560 3.897044 3.421478 2.155804 14 H 4.799554 4.551755 3.402224 2.154773 2.640732 15 S 5.335946 4.453979 3.071600 2.771405 4.046647 16 O 5.417247 4.585042 3.395756 3.222282 4.328718 17 O 4.902973 3.735737 2.473280 2.903917 4.309865 18 H 4.770962 4.310203 3.084084 2.135837 2.965122 19 H 4.135888 2.837145 2.160564 3.231025 4.415102 6 7 8 9 10 6 C 0.000000 7 H 4.823390 0.000000 8 H 2.161779 4.821023 0.000000 9 H 3.402069 2.619411 2.477242 0.000000 10 C 4.311129 1.111065 4.635034 2.651699 0.000000 11 C 3.779320 3.869723 5.389264 4.698921 3.045691 12 H 2.150738 5.448594 4.301602 4.964814 4.726707 13 H 1.088802 5.890770 2.490844 4.301085 5.399622 14 H 4.014392 4.930027 5.865584 5.507981 4.034796 15 S 5.168560 3.549108 6.384277 5.044773 2.672193 16 O 5.307666 4.104338 6.397842 5.114310 3.063057 17 O 5.133017 1.984969 5.857440 4.051292 1.426744 18 H 4.223816 4.075495 5.834843 5.164217 3.499472 19 H 4.778934 1.814989 4.890780 2.795175 1.111945 11 12 13 14 15 11 C 0.000000 12 H 2.675913 0.000000 13 H 4.642436 2.476574 0.000000 14 H 1.107528 2.416669 4.700801 0.000000 15 S 1.822044 4.390265 6.134963 2.418832 0.000000 16 O 2.665542 4.698660 6.231798 2.910231 1.463208 17 O 2.627245 4.963845 6.199252 3.614562 1.690796 18 H 1.110168 3.037871 5.030798 1.773558 2.400835 19 H 3.714464 5.310226 5.841131 4.556747 3.022677 16 17 18 19 16 O 0.000000 17 O 2.580988 0.000000 18 H 3.575092 2.903921 0.000000 19 H 2.898451 2.058526 4.365104 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 3.050612 0.527751 0.278520 2 6 0 1.910961 1.320712 0.156586 3 6 0 0.657317 0.743125 -0.112928 4 6 0 0.554581 -0.650093 -0.261334 5 6 0 1.710784 -1.443569 -0.129522 6 6 0 2.948331 -0.861455 0.137786 7 1 0 -0.341922 2.507143 -0.907139 8 1 0 4.015840 0.986001 0.485089 9 1 0 1.993418 2.400987 0.274485 10 6 0 -0.517518 1.682217 -0.183863 11 6 0 -0.731658 -1.329378 -0.584703 12 1 0 1.636678 -2.524756 -0.234604 13 1 0 3.834395 -1.486029 0.239216 14 1 0 -0.771519 -2.344371 -0.143320 15 16 0 -2.195834 -0.392134 -0.039172 16 8 0 -2.174179 -0.331968 1.422638 17 8 0 -1.724206 1.101451 -0.676011 18 1 0 -0.814507 -1.465744 -1.683344 19 1 0 -0.732416 2.109195 0.820094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1348051 0.7414723 0.6199160 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 343.3193403447 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003446 0.001048 -0.000009 Ang= 0.41 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) = -0.779881252147E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9977 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 0.000061846 -0.000023954 0.000094356 2 6 0.000021608 -0.000169822 -0.000009849 3 6 -0.000098968 0.000218368 -0.000181253 4 6 0.000015082 0.000114354 0.000111408 5 6 0.000011443 0.000010347 0.000027328 6 6 0.000040140 0.000057113 -0.000067801 7 1 0.000026475 0.000063727 -0.000046444 8 1 0.000011854 -0.000020917 -0.000029943 9 1 0.000006398 -0.000020879 -0.000002831 10 6 -0.000287535 0.000032259 0.000069397 11 6 -0.000121983 -0.000316966 0.000100803 12 1 -0.000024546 0.000037383 0.000059360 13 1 0.000003039 0.000020433 0.000012230 14 1 -0.000036224 0.000027912 -0.000042383 15 16 -0.000027169 0.001210926 0.000255224 16 8 0.000019420 -0.000376221 -0.000269054 17 8 0.000322898 -0.000858026 0.000096327 18 1 0.000024552 -0.000118156 -0.000141079 19 1 0.000031669 0.000112118 -0.000035797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210926 RMS 0.000231233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611043 RMS 0.000104675 Search for a local minimum. Step number 13 out of a maximum of 111 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 DE= -1.62D-05 DEPred=-2.27D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 9.2344D-01 4.9427D-01 Trust test= 7.13D-01 RLast= 1.65D-01 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00446 0.01413 0.01615 0.01769 Eigenvalues --- 0.02009 0.02112 0.02120 0.02124 0.02126 Eigenvalues --- 0.02481 0.04331 0.05879 0.06540 0.06939 Eigenvalues --- 0.07191 0.10181 0.11003 0.12001 0.12345 Eigenvalues --- 0.15558 0.16000 0.16002 0.16009 0.16020 Eigenvalues --- 0.19670 0.21321 0.22001 0.22605 0.22772 Eigenvalues --- 0.23918 0.24693 0.32103 0.32603 0.32843 Eigenvalues --- 0.33188 0.33549 0.34838 0.34909 0.34988 Eigenvalues --- 0.35000 0.35922 0.37233 0.40526 0.41769 Eigenvalues --- 0.43676 0.45524 0.45844 0.46445 0.56460 Eigenvalues --- 0.91999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.51437665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13153 0.06751 -0.23722 -0.07279 0.11097 Iteration 1 RMS(Cart)= 0.00676530 RMS(Int)= 0.00009552 Iteration 2 RMS(Cart)= 0.00003066 RMS(Int)= 0.00009203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00007 0.00010 -0.00022 -0.00014 2.63362 R2 2.64573 -0.00011 0.00008 -0.00036 -0.00032 2.64540 R3 2.05653 -0.00001 0.00001 -0.00003 -0.00002 2.05651 R4 2.65765 -0.00010 -0.00007 -0.00034 -0.00038 2.65726 R5 2.05945 -0.00002 -0.00003 -0.00003 -0.00006 2.05939 R6 2.65480 0.00009 0.00029 0.00004 0.00040 2.65520 R7 2.84538 -0.00005 -0.00045 -0.00037 -0.00073 2.84465 R8 2.66162 -0.00005 -0.00014 -0.00009 -0.00022 2.66140 R9 2.81589 0.00000 0.00062 0.00012 0.00067 2.81656 R10 2.63333 -0.00007 0.00015 -0.00018 -0.00006 2.63327 R11 2.05755 -0.00001 -0.00003 -0.00003 -0.00006 2.05749 R12 2.05754 -0.00001 0.00001 -0.00005 -0.00004 2.05750 R13 2.09961 0.00003 -0.00023 0.00017 -0.00006 2.09955 R14 2.69615 0.00027 -0.00059 0.00027 -0.00025 2.69590 R15 2.10127 0.00005 -0.00020 0.00020 0.00000 2.10127 R16 2.09292 -0.00003 0.00020 0.00013 0.00033 2.09326 R17 3.44316 0.00019 0.00000 0.00022 0.00013 3.44330 R18 2.09791 -0.00016 -0.00027 -0.00020 -0.00047 2.09744 R19 2.76506 0.00036 0.00009 0.00039 0.00048 2.76554 R20 3.19514 -0.00061 -0.00090 -0.00088 -0.00179 3.19335 A1 2.08979 0.00003 0.00003 -0.00005 -0.00002 2.08977 A2 2.09704 -0.00001 0.00001 -0.00001 -0.00001 2.09703 A3 2.09635 -0.00002 -0.00003 0.00006 0.00003 2.09638 A4 2.10832 0.00003 -0.00009 0.00019 0.00017 2.10848 A5 2.08592 -0.00001 0.00002 -0.00012 -0.00012 2.08579 A6 2.08895 -0.00001 0.00007 -0.00007 -0.00004 2.08891 A7 2.08601 -0.00006 0.00007 -0.00006 -0.00007 2.08595 A8 2.03578 0.00015 0.00078 0.00018 0.00070 2.03648 A9 2.16094 -0.00009 -0.00077 -0.00013 -0.00054 2.16040 A10 2.08148 0.00001 0.00000 -0.00019 -0.00020 2.08128 A11 2.13902 0.00010 -0.00011 0.00148 0.00156 2.14058 A12 2.06244 -0.00010 0.00010 -0.00126 -0.00133 2.06111 A13 2.10789 -0.00001 -0.00005 0.00016 0.00015 2.10804 A14 2.08807 0.00001 0.00000 0.00003 0.00000 2.08807 A15 2.08722 0.00000 0.00005 -0.00018 -0.00015 2.08707 A16 2.09285 0.00001 0.00003 -0.00004 -0.00002 2.09283 A17 2.09482 -0.00001 -0.00002 0.00004 0.00003 2.09485 A18 2.09551 0.00000 -0.00002 0.00001 -0.00001 2.09550 A19 1.95026 0.00005 0.00003 0.00039 0.00028 1.95053 A20 2.00676 -0.00007 0.00088 -0.00131 0.00006 2.00682 A21 1.92597 0.00009 -0.00007 0.00072 0.00058 1.92654 A22 1.78374 0.00007 0.00007 0.00021 0.00015 1.78389 A23 1.91049 -0.00009 -0.00058 -0.00050 -0.00105 1.90944 A24 1.88000 -0.00007 -0.00040 0.00043 -0.00013 1.87986 A25 1.94159 0.00005 -0.00037 -0.00091 -0.00130 1.94029 A26 1.97597 -0.00006 0.00080 0.00149 0.00239 1.97837 A27 1.91258 -0.00001 -0.00038 0.00030 -0.00013 1.91245 A28 1.89987 0.00006 -0.00034 -0.00044 -0.00084 1.89904 A29 1.85369 -0.00002 -0.00051 -0.00016 -0.00065 1.85304 A30 1.87498 0.00000 0.00076 -0.00036 0.00040 1.87537 A31 1.88428 -0.00021 -0.00008 -0.00112 -0.00119 1.88309 A32 1.68854 -0.00001 0.00058 0.00128 0.00204 1.69058 A33 1.91329 0.00019 -0.00048 0.00099 0.00046 1.91375 A34 2.05508 0.00019 0.00089 0.00010 0.00133 2.05640 D1 -0.00531 0.00001 -0.00015 -0.00004 -0.00018 -0.00549 D2 3.13334 0.00000 0.00089 0.00015 0.00105 3.13439 D3 3.13929 0.00001 -0.00041 0.00018 -0.00022 3.13907 D4 -0.00525 0.00001 0.00063 0.00037 0.00101 -0.00424 D5 0.00540 -0.00001 -0.00070 -0.00045 -0.00116 0.00424 D6 -3.13394 -0.00002 -0.00024 -0.00079 -0.00104 -3.13498 D7 -3.13920 -0.00001 -0.00045 -0.00068 -0.00112 -3.14032 D8 0.00464 -0.00003 0.00001 -0.00101 -0.00100 0.00365 D9 -0.00052 0.00001 0.00104 0.00114 0.00217 0.00165 D10 3.10994 0.00001 0.00447 0.00084 0.00533 3.11527 D11 -3.13916 0.00001 0.00000 0.00095 0.00094 -3.13822 D12 -0.02870 0.00002 0.00343 0.00066 0.00411 -0.02460 D13 0.00616 -0.00003 -0.00107 -0.00173 -0.00280 0.00336 D14 -3.11134 -0.00001 -0.00096 -0.00340 -0.00436 -3.11570 D15 -3.10193 -0.00004 -0.00479 -0.00141 -0.00622 -3.10815 D16 0.06375 -0.00002 -0.00468 -0.00309 -0.00778 0.05597 D17 0.94375 0.00004 0.00016 -0.00465 -0.00454 0.93921 D18 2.96657 0.00012 0.00087 -0.00497 -0.00411 2.96245 D19 -1.18625 0.00005 0.00093 -0.00480 -0.00380 -1.19004 D20 -2.23045 0.00004 0.00377 -0.00496 -0.00122 -2.23168 D21 -0.20764 0.00012 0.00448 -0.00528 -0.00079 -0.20843 D22 1.92274 0.00005 0.00454 -0.00510 -0.00048 1.92226 D23 -0.00610 0.00003 0.00023 0.00126 0.00149 -0.00461 D24 3.13218 0.00005 0.00073 0.00134 0.00208 3.13426 D25 3.11246 0.00001 0.00014 0.00290 0.00303 3.11548 D26 -0.03245 0.00003 0.00064 0.00298 0.00361 -0.02884 D27 -2.60306 0.00001 0.00397 0.01021 0.01414 -2.58892 D28 -0.45703 0.00007 0.00384 0.01003 0.01382 -0.44321 D29 1.63563 0.00001 0.00506 0.01076 0.01581 1.65143 D30 0.56237 0.00002 0.00407 0.00854 0.01258 0.57496 D31 2.70841 0.00009 0.00394 0.00836 0.01226 2.72066 D32 -1.48212 0.00003 0.00516 0.00909 0.01425 -1.46788 D33 0.00031 -0.00001 0.00066 -0.00016 0.00050 0.00081 D34 3.13965 0.00000 0.00021 0.00018 0.00038 3.14003 D35 -3.13798 -0.00003 0.00016 -0.00024 -0.00009 -3.13806 D36 0.00136 -0.00002 -0.00030 0.00009 -0.00020 0.00116 D37 0.81941 0.00001 -0.00376 0.00608 0.00245 0.82186 D38 2.93567 0.00008 -0.00319 0.00601 0.00292 2.93859 D39 -1.33561 -0.00001 -0.00396 0.00572 0.00176 -1.33385 D40 -1.13395 -0.00021 -0.00242 -0.00964 -0.01207 -1.14602 D41 0.84167 -0.00006 -0.00273 -0.00835 -0.01107 0.83060 D42 1.03499 -0.00015 -0.00259 -0.01010 -0.01271 1.02229 D43 3.01061 0.00000 -0.00290 -0.00881 -0.01170 2.99891 D44 3.03523 -0.00015 -0.00295 -0.01070 -0.01369 3.02154 D45 -1.27234 0.00000 -0.00326 -0.00940 -0.01268 -1.28503 D46 -1.07039 -0.00002 0.00326 0.00022 0.00334 -1.06705 D47 0.88141 -0.00020 0.00326 -0.00019 0.00304 0.88445 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.031713 0.001800 NO RMS Displacement 0.006766 0.001200 NO Predicted change in Energy=-5.493479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663110 0.008507 0.146312 2 6 0 -1.592124 0.895406 0.053263 3 6 0 -0.315482 0.534313 0.519196 4 6 0 -0.118620 -0.737369 1.083374 5 6 0 -1.205790 -1.628696 1.167395 6 6 0 -2.467306 -1.260486 0.703985 7 1 0 0.505352 2.534528 0.775415 8 1 0 -3.647194 0.299958 -0.215551 9 1 0 -1.747205 1.879851 -0.387698 10 6 0 0.781296 1.549862 0.341041 11 6 0 1.196052 -1.180565 1.628057 12 1 0 -1.058792 -2.618216 1.597131 13 1 0 -3.299276 -1.959385 0.773369 14 1 0 1.334498 -2.272139 1.500368 15 16 0 2.615725 -0.316972 0.880503 16 8 0 2.678480 -0.694224 -0.532105 17 8 0 1.997479 1.249207 1.023480 18 1 0 1.228840 -0.990581 2.721103 19 1 0 1.020897 1.675957 -0.737435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393649 0.000000 3 C 2.434517 1.406164 0.000000 4 C 2.812267 2.428641 1.405071 0.000000 5 C 2.418021 2.785971 2.427224 1.408354 0.000000 6 C 1.399887 2.416041 2.808166 2.435962 1.393466 7 H 4.100696 2.758193 2.177218 3.345070 4.518196 8 H 1.088259 2.156416 3.419806 3.900523 3.404804 9 H 2.150808 1.089784 2.163969 3.415579 3.875738 10 C 3.778575 2.478760 1.505324 2.567554 3.838568 11 C 4.301465 3.816223 2.540692 1.490458 2.486339 12 H 3.402703 3.874727 3.413633 2.164591 1.088775 13 H 2.161136 3.403345 3.896943 3.421403 2.155759 14 H 4.797467 4.548909 3.400192 2.154288 2.641582 15 S 5.339576 4.456476 3.073630 2.773902 4.050544 16 O 5.430162 4.594304 3.402696 3.230387 4.341554 17 O 4.902025 3.735203 2.472886 2.903093 4.308593 18 H 4.772316 4.316498 3.091703 2.135865 2.957807 19 H 4.139239 2.839426 2.160644 3.230788 4.416700 6 7 8 9 10 6 C 0.000000 7 H 4.821196 0.000000 8 H 2.161635 4.818605 0.000000 9 H 3.401769 2.618291 2.477025 0.000000 10 C 4.310824 1.111033 4.635037 2.652031 0.000000 11 C 3.778954 3.873756 5.389607 4.700232 3.046911 12 H 2.150593 5.447250 4.301322 4.964480 4.726157 13 H 1.088783 5.888163 2.490711 4.300783 5.399333 14 H 4.013899 4.931237 5.863217 5.504608 4.032092 15 S 5.172869 3.549053 6.387964 5.046734 2.672306 16 O 5.322375 4.105720 6.411142 5.121855 3.065552 17 O 5.131758 1.984951 5.856500 4.051147 1.426610 18 H 4.219373 4.090909 5.836534 5.173091 3.509821 19 H 4.782044 1.814289 4.894569 2.797548 1.111944 11 12 13 14 15 11 C 0.000000 12 H 2.674345 0.000000 13 H 4.641663 2.476371 0.000000 14 H 1.107703 2.420118 4.700873 0.000000 15 S 1.822114 4.394468 6.139726 2.418357 0.000000 16 O 2.664661 4.711962 6.248077 2.902938 1.463461 17 O 2.628990 4.962542 6.197841 3.614809 1.689849 18 H 1.109918 3.024197 5.023553 1.773063 2.401043 19 H 3.712944 5.311800 5.844839 4.549019 3.022080 16 17 18 19 16 O 0.000000 17 O 2.580801 0.000000 18 H 3.573884 2.913654 0.000000 19 H 2.899569 2.058313 4.372088 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 3.052709 0.527814 0.277832 2 6 0 1.912478 1.320315 0.159201 3 6 0 0.658789 0.742803 -0.109203 4 6 0 0.555979 -0.650650 -0.257337 5 6 0 1.712968 -1.443450 -0.129644 6 6 0 2.950908 -0.861046 0.135040 7 1 0 -0.338193 2.506774 -0.905894 8 1 0 4.018049 0.986256 0.483398 9 1 0 1.994861 2.400494 0.277749 10 6 0 -0.515754 1.681366 -0.183698 11 6 0 -0.730781 -1.332745 -0.574294 12 1 0 1.639394 -2.524477 -0.236412 13 1 0 3.837608 -1.485250 0.232919 14 1 0 -0.771028 -2.342130 -0.119842 15 16 0 -2.197436 -0.390721 -0.043623 16 8 0 -2.186847 -0.328148 1.418461 17 8 0 -1.720661 1.100488 -0.679681 18 1 0 -0.811212 -1.484034 -1.670908 19 1 0 -0.734213 2.108733 0.819324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380376 0.7402461 0.6188248 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 343.2648115241 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000668 0.000478 0.000150 Ang= 0.10 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) = -0.779973949768E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9977 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 -0.000035925 -0.000021115 -0.000000131 2 6 -0.000013013 -0.000001543 0.000020567 3 6 0.000021924 -0.000100512 0.000183337 4 6 0.000261927 0.000172144 -0.000017735 5 6 -0.000021027 -0.000049487 0.000061841 6 6 -0.000012317 -0.000029178 -0.000051236 7 1 0.000010665 0.000071933 0.000021088 8 1 -0.000003818 -0.000010861 -0.000030266 9 1 0.000008891 0.000006856 -0.000032676 10 6 -0.000189971 0.000160705 -0.000246311 11 6 -0.000297879 -0.000235278 0.000056248 12 1 -0.000015959 -0.000003054 0.000042279 13 1 -0.000009292 0.000003435 0.000013704 14 1 -0.000030793 0.000035937 -0.000072197 15 16 -0.000061603 0.000952620 0.000051260 16 8 0.000001838 -0.000306062 -0.000109900 17 8 0.000308556 -0.000685014 0.000249347 18 1 0.000051369 -0.000044906 -0.000058425 19 1 0.000026427 0.000083381 -0.000080793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952620 RMS 0.000192471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476280 RMS 0.000085771 Search for a local minimum. Step number 14 out of a maximum of 111 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= -9.27D-06 DEPred=-5.49D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 9.2344D-01 1.4700D-01 Trust test= 1.69D+00 RLast= 4.90D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00339 0.01366 0.01616 0.01731 Eigenvalues --- 0.01982 0.02085 0.02118 0.02123 0.02130 Eigenvalues --- 0.02558 0.04479 0.05760 0.06125 0.06758 Eigenvalues --- 0.07123 0.10255 0.10979 0.11981 0.12112 Eigenvalues --- 0.14358 0.15991 0.16001 0.16004 0.16021 Eigenvalues --- 0.19601 0.21568 0.22001 0.22622 0.22784 Eigenvalues --- 0.24352 0.24612 0.32186 0.32368 0.32676 Eigenvalues --- 0.33013 0.33214 0.34466 0.34879 0.34936 Eigenvalues --- 0.34999 0.35073 0.37968 0.41504 0.42216 Eigenvalues --- 0.44916 0.45507 0.45866 0.47095 0.56913 Eigenvalues --- 0.91245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.05458820D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29694 -1.15311 -0.23244 0.10891 -0.02029 Iteration 1 RMS(Cart)= 0.01501835 RMS(Int)= 0.00013809 Iteration 2 RMS(Cart)= 0.00016193 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00006 -0.00023 0.00047 0.00025 2.63386 R2 2.64540 0.00000 -0.00033 0.00031 0.00001 2.64541 R3 2.05651 0.00001 -0.00003 0.00010 0.00007 2.05658 R4 2.65726 0.00005 -0.00050 0.00047 -0.00004 2.65723 R5 2.05939 0.00002 -0.00008 0.00017 0.00009 2.05948 R6 2.65520 -0.00004 0.00030 -0.00009 0.00018 2.65538 R7 2.84465 0.00010 -0.00107 0.00056 -0.00052 2.84413 R8 2.66140 0.00009 -0.00028 0.00069 0.00040 2.66181 R9 2.81656 -0.00019 0.00112 -0.00045 0.00066 2.81721 R10 2.63327 0.00002 -0.00010 0.00037 0.00028 2.63355 R11 2.05749 0.00002 -0.00008 0.00015 0.00007 2.05756 R12 2.05750 0.00001 -0.00006 0.00010 0.00004 2.05754 R13 2.09955 0.00007 -0.00005 0.00011 0.00006 2.09961 R14 2.69590 0.00029 -0.00064 0.00064 0.00000 2.69590 R15 2.10127 0.00009 0.00007 0.00017 0.00024 2.10151 R16 2.09326 -0.00003 0.00042 0.00013 0.00055 2.09381 R17 3.44330 0.00014 0.00029 0.00020 0.00049 3.44378 R18 2.09744 -0.00006 -0.00060 0.00010 -0.00051 2.09694 R19 2.76554 0.00019 0.00074 0.00020 0.00094 2.76648 R20 3.19335 -0.00048 -0.00229 -0.00059 -0.00285 3.19050 A1 2.08977 0.00000 -0.00004 -0.00015 -0.00019 2.08958 A2 2.09703 0.00000 0.00002 0.00004 0.00006 2.09708 A3 2.09638 0.00000 0.00002 0.00012 0.00014 2.09652 A4 2.10848 0.00003 0.00013 0.00020 0.00030 2.10878 A5 2.08579 -0.00001 -0.00010 -0.00007 -0.00016 2.08564 A6 2.08891 -0.00002 -0.00003 -0.00013 -0.00014 2.08877 A7 2.08595 -0.00003 0.00006 0.00002 0.00009 2.08604 A8 2.03648 0.00001 0.00101 -0.00020 0.00092 2.03740 A9 2.16040 0.00002 -0.00097 0.00014 -0.00097 2.15942 A10 2.08128 0.00002 -0.00030 -0.00017 -0.00045 2.08084 A11 2.14058 0.00008 0.00210 0.00123 0.00319 2.14377 A12 2.06111 -0.00010 -0.00176 -0.00107 -0.00272 2.05840 A13 2.10804 0.00000 0.00019 0.00023 0.00038 2.10843 A14 2.08807 0.00001 -0.00001 0.00001 0.00001 2.08808 A15 2.08707 -0.00001 -0.00017 -0.00024 -0.00040 2.08667 A16 2.09283 -0.00001 -0.00002 -0.00011 -0.00013 2.09270 A17 2.09485 0.00000 0.00001 0.00009 0.00010 2.09496 A18 2.09550 0.00001 0.00001 0.00001 0.00002 2.09553 A19 1.95053 0.00005 0.00102 0.00018 0.00125 1.95178 A20 2.00682 -0.00017 -0.00127 -0.00181 -0.00323 2.00359 A21 1.92654 0.00009 0.00054 0.00089 0.00147 1.92801 A22 1.78389 0.00006 0.00009 -0.00036 -0.00021 1.78368 A23 1.90944 -0.00005 -0.00141 0.00005 -0.00137 1.90808 A24 1.87986 0.00001 0.00092 0.00102 0.00197 1.88184 A25 1.94029 0.00002 -0.00171 -0.00110 -0.00276 1.93753 A26 1.97837 -0.00006 0.00325 0.00123 0.00432 1.98269 A27 1.91245 0.00002 -0.00038 0.00070 0.00036 1.91281 A28 1.89904 0.00003 -0.00093 -0.00088 -0.00174 1.89729 A29 1.85304 0.00001 -0.00087 0.00045 -0.00044 1.85259 A30 1.87537 -0.00002 0.00045 -0.00042 0.00005 1.87542 A31 1.88309 -0.00020 -0.00162 -0.00132 -0.00296 1.88013 A32 1.69058 0.00004 0.00148 0.00159 0.00292 1.69350 A33 1.91375 0.00018 0.00084 0.00056 0.00144 1.91520 A34 2.05640 0.00008 -0.00018 -0.00066 -0.00097 2.05543 D1 -0.00549 0.00002 -0.00008 0.00146 0.00138 -0.00411 D2 3.13439 -0.00001 0.00143 -0.00005 0.00137 3.13576 D3 3.13907 0.00003 -0.00011 0.00109 0.00098 3.14005 D4 -0.00424 -0.00001 0.00139 -0.00042 0.00097 -0.00327 D5 0.00424 -0.00001 -0.00145 -0.00090 -0.00235 0.00189 D6 -3.13498 -0.00002 -0.00133 -0.00097 -0.00230 -3.13728 D7 -3.14032 -0.00001 -0.00141 -0.00053 -0.00194 3.14092 D8 0.00365 -0.00002 -0.00129 -0.00060 -0.00189 0.00175 D9 0.00165 -0.00001 0.00260 -0.00032 0.00227 0.00392 D10 3.11527 -0.00004 0.00590 -0.00187 0.00401 3.11928 D11 -3.13822 0.00003 0.00109 0.00119 0.00227 -3.13594 D12 -0.02460 0.00000 0.00439 -0.00037 0.00402 -0.02058 D13 0.00336 -0.00002 -0.00355 -0.00135 -0.00489 -0.00153 D14 -3.11570 0.00000 -0.00539 -0.00088 -0.00626 -3.12196 D15 -3.10815 0.00001 -0.00714 0.00033 -0.00679 -3.11495 D16 0.05597 0.00003 -0.00898 0.00080 -0.00817 0.04780 D17 0.93921 0.00007 -0.01108 -0.00567 -0.01672 0.92248 D18 2.96245 0.00007 -0.01108 -0.00721 -0.01827 2.94418 D19 -1.19004 0.00004 -0.01037 -0.00649 -0.01687 -1.20691 D20 -2.23168 0.00004 -0.00760 -0.00730 -0.01488 -2.24656 D21 -0.20843 0.00004 -0.00760 -0.00884 -0.01642 -0.22486 D22 1.92226 0.00001 -0.00689 -0.00812 -0.01503 1.90724 D23 -0.00461 0.00003 0.00206 0.00191 0.00397 -0.00064 D24 3.13426 0.00003 0.00287 0.00123 0.00409 3.13835 D25 3.11548 0.00002 0.00387 0.00149 0.00535 3.12083 D26 -0.02884 0.00002 0.00467 0.00081 0.00547 -0.02336 D27 -2.58892 0.00002 0.02008 0.00889 0.02900 -2.55992 D28 -0.44321 0.00004 0.01996 0.00779 0.02779 -0.41542 D29 1.65143 -0.00001 0.02241 0.00856 0.03096 1.68240 D30 0.57496 0.00004 0.01824 0.00934 0.02761 0.60257 D31 2.72066 0.00005 0.01812 0.00825 0.02640 2.74707 D32 -1.46788 0.00000 0.02057 0.00902 0.02958 -1.43830 D33 0.00081 -0.00002 0.00045 -0.00079 -0.00034 0.00047 D34 3.14003 -0.00001 0.00033 -0.00072 -0.00039 3.13964 D35 -3.13806 -0.00002 -0.00035 -0.00010 -0.00046 -3.13852 D36 0.00116 -0.00001 -0.00047 -0.00004 -0.00051 0.00064 D37 0.82186 0.00002 0.01174 0.00758 0.01930 0.84116 D38 2.93859 0.00003 0.01238 0.00660 0.01896 2.95755 D39 -1.33385 0.00000 0.01120 0.00689 0.01810 -1.31574 D40 -1.14602 -0.00016 -0.01578 -0.00838 -0.02416 -1.17018 D41 0.83060 0.00000 -0.01471 -0.00748 -0.02222 0.80838 D42 1.02229 -0.00015 -0.01641 -0.00961 -0.02601 0.99628 D43 2.99891 0.00001 -0.01533 -0.00871 -0.02407 2.97484 D44 3.02154 -0.00014 -0.01765 -0.00975 -0.02737 2.99417 D45 -1.28503 0.00003 -0.01658 -0.00885 -0.02543 -1.31046 D46 -1.06705 -0.00005 -0.00077 -0.00020 -0.00088 -1.06793 D47 0.88445 -0.00020 -0.00169 -0.00081 -0.00247 0.88199 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.068516 0.001800 NO RMS Displacement 0.015018 0.001200 NO Predicted change in Energy=-7.095492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666070 0.009558 0.149043 2 6 0 -1.593944 0.894674 0.050345 3 6 0 -0.316697 0.533947 0.514839 4 6 0 -0.119253 -0.736837 1.081068 5 6 0 -1.208435 -1.625183 1.173714 6 6 0 -2.470969 -1.256902 0.712696 7 1 0 0.499854 2.538665 0.754783 8 1 0 -3.650359 0.300624 -0.212681 9 1 0 -1.748751 1.877652 -0.394091 10 6 0 0.780374 1.548613 0.335768 11 6 0 1.196535 -1.186565 1.618606 12 1 0 -1.062379 -2.612676 1.608497 13 1 0 -3.304074 -1.953804 0.788601 14 1 0 1.337912 -2.274591 1.464111 15 16 0 2.619037 -0.304219 0.898195 16 8 0 2.706103 -0.677662 -0.514651 17 8 0 1.987172 1.255195 1.037735 18 1 0 1.225319 -1.024407 2.715966 19 1 0 1.032342 1.662874 -0.741340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393780 0.000000 3 C 2.434819 1.406144 0.000000 4 C 2.812837 2.428772 1.405166 0.000000 5 C 2.418063 2.785724 2.427170 1.408567 0.000000 6 C 1.399890 2.416022 2.808412 2.436542 1.393615 7 H 4.097118 2.753712 2.177895 3.349428 4.520109 8 H 1.088297 2.156599 3.420092 3.901131 3.404970 9 H 2.150871 1.089832 2.163903 3.415686 3.875540 10 C 3.779091 2.479212 1.505051 2.566726 3.838033 11 C 4.302330 3.818085 2.543292 1.490806 2.484793 12 H 3.402638 3.874520 3.413703 2.164819 1.088812 13 H 2.161220 3.403438 3.897213 3.421934 2.155924 14 H 4.793600 4.542989 3.395104 2.152844 2.643850 15 S 5.347152 4.461547 3.077014 2.778278 4.058374 16 O 5.456464 4.613227 3.415430 3.245375 4.367148 17 O 4.898372 3.732199 2.470108 2.899499 4.304297 18 H 4.775048 4.328586 3.106645 2.136226 2.943235 19 H 4.147829 2.848557 2.161566 3.225826 4.415862 6 7 8 9 10 6 C 0.000000 7 H 4.820155 0.000000 8 H 2.161752 4.813428 0.000000 9 H 3.401766 2.610186 2.477104 0.000000 10 C 4.310943 1.111066 4.635696 2.652816 0.000000 11 C 3.778387 3.887017 5.390522 4.702668 3.049601 12 H 2.150514 5.450295 4.301355 4.964324 4.725665 13 H 1.088805 5.886704 2.490968 4.300912 5.399509 14 H 4.013463 4.936894 5.858857 5.497410 4.025033 15 S 5.181716 3.548731 6.395718 5.050557 2.670204 16 O 5.352007 4.101677 6.438388 5.137109 3.063975 17 O 5.127505 1.984811 5.852906 4.049037 1.426609 18 H 4.210664 4.131346 5.839942 5.190327 3.533236 19 H 4.786701 1.813542 4.905395 2.810905 1.112072 11 12 13 14 15 11 C 0.000000 12 H 2.671439 0.000000 13 H 4.640371 2.476195 0.000000 14 H 1.107996 2.428280 4.701835 0.000000 15 S 1.822371 4.402990 6.149502 2.417417 0.000000 16 O 2.662435 4.738511 6.280862 2.887495 1.463957 17 O 2.631485 4.958423 6.193305 3.614239 1.688341 18 H 1.109651 2.997107 5.009383 1.772789 2.401128 19 H 3.703459 5.309418 5.850264 4.523385 3.012495 16 17 18 19 16 O 0.000000 17 O 2.581220 0.000000 18 H 3.570692 2.931462 0.000000 19 H 2.886342 2.059856 4.383114 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 3.057248 0.528859 0.274487 2 6 0 1.915559 1.320206 0.160735 3 6 0 0.661234 0.741756 -0.102519 4 6 0 0.558324 -0.652083 -0.247821 5 6 0 1.717460 -1.443394 -0.128273 6 6 0 2.956373 -0.859917 0.130205 7 1 0 -0.333610 2.511888 -0.890009 8 1 0 4.022847 0.988199 0.477008 9 1 0 1.997425 2.400489 0.279151 10 6 0 -0.514168 1.678772 -0.177418 11 6 0 -0.728817 -1.340155 -0.551675 12 1 0 1.644989 -2.524375 -0.236620 13 1 0 3.844350 -1.483254 0.222095 14 1 0 -0.770216 -2.336646 -0.069029 15 16 0 -2.200522 -0.387829 -0.053485 16 8 0 -2.212365 -0.318245 1.408770 17 8 0 -1.711320 1.097060 -0.690888 18 1 0 -0.804480 -1.522766 -1.643578 19 1 0 -0.742741 2.096946 0.827364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1456381 0.7379053 0.6167247 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 343.1722917750 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001550 0.000985 0.000245 Ang= 0.21 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) = -0.780058839899E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 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 0.000079232 0.000011404 0.000003361 2 6 -0.000090418 -0.000031628 0.000022543 3 6 -0.000018826 -0.000305299 0.000292066 4 6 0.000235115 0.000113975 -0.000034155 5 6 -0.000149545 0.000032888 -0.000032806 6 6 0.000136458 -0.000004179 -0.000008166 7 1 -0.000039693 0.000019379 0.000053643 8 1 0.000023430 -0.000010566 -0.000003015 9 1 0.000009596 -0.000004196 -0.000003475 10 6 -0.000153636 0.000280200 -0.000382763 11 6 -0.000363739 -0.000140172 0.000006297 12 1 0.000001663 0.000001335 -0.000005043 13 1 0.000011661 0.000013231 0.000006985 14 1 -0.000004231 0.000016725 -0.000074061 15 16 -0.000012614 0.000313831 -0.000078632 16 8 -0.000019058 -0.000082270 0.000093872 17 8 0.000297042 -0.000250784 0.000142101 18 1 0.000038077 0.000031987 0.000008333 19 1 0.000019487 -0.000005862 -0.000007088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382763 RMS 0.000133452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278131 RMS 0.000063848 Search for a local minimum. Step number 15 out of a maximum of 111 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= -8.49D-06 DEPred=-7.10D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 9.2344D-01 3.2521D-01 Trust test= 1.20D+00 RLast= 1.08D-01 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00300 0.01488 0.01621 0.01698 Eigenvalues --- 0.01972 0.02075 0.02118 0.02124 0.02130 Eigenvalues --- 0.02517 0.04422 0.05338 0.05982 0.06805 Eigenvalues --- 0.07182 0.10315 0.10969 0.11827 0.12113 Eigenvalues --- 0.13983 0.15987 0.16001 0.16005 0.16021 Eigenvalues --- 0.19602 0.21655 0.22002 0.22583 0.22827 Eigenvalues --- 0.24452 0.24716 0.31787 0.32315 0.32758 Eigenvalues --- 0.33093 0.33209 0.34400 0.34881 0.34934 Eigenvalues --- 0.35001 0.35061 0.37950 0.41352 0.41807 Eigenvalues --- 0.44881 0.45788 0.46131 0.46534 0.58450 Eigenvalues --- 0.91738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.71138806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52859 -0.90533 0.19295 0.17442 0.00936 Iteration 1 RMS(Cart)= 0.00405387 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00002659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 -0.00012 0.00016 -0.00047 -0.00032 2.63355 R2 2.64541 -0.00007 0.00003 -0.00017 -0.00016 2.64525 R3 2.05658 -0.00002 0.00004 -0.00010 -0.00006 2.05652 R4 2.65723 0.00000 0.00012 -0.00016 -0.00003 2.65720 R5 2.05948 0.00000 0.00007 -0.00007 0.00001 2.05949 R6 2.65538 -0.00015 0.00000 -0.00037 -0.00035 2.65503 R7 2.84413 0.00015 0.00012 -0.00006 0.00007 2.84420 R8 2.66181 0.00001 0.00023 -0.00001 0.00023 2.66203 R9 2.81721 -0.00027 -0.00031 -0.00008 -0.00040 2.81682 R10 2.63355 -0.00016 0.00012 -0.00045 -0.00035 2.63320 R11 2.05756 0.00000 0.00005 -0.00004 0.00001 2.05757 R12 2.05754 -0.00002 0.00003 -0.00007 -0.00004 2.05751 R13 2.09961 0.00005 0.00011 -0.00002 0.00010 2.09971 R14 2.69590 0.00028 0.00047 0.00021 0.00069 2.69659 R15 2.10151 0.00001 0.00010 -0.00022 -0.00013 2.10139 R16 2.09381 -0.00001 0.00005 0.00017 0.00021 2.09402 R17 3.44378 0.00010 0.00035 0.00035 0.00069 3.44447 R18 2.09694 0.00001 -0.00010 0.00002 -0.00009 2.09685 R19 2.76648 -0.00007 0.00015 -0.00002 0.00013 2.76661 R20 3.19050 -0.00015 -0.00117 -0.00015 -0.00134 3.18916 A1 2.08958 0.00000 -0.00007 -0.00001 -0.00008 2.08950 A2 2.09708 0.00000 0.00000 -0.00001 0.00000 2.09708 A3 2.09652 0.00000 0.00007 0.00001 0.00008 2.09660 A4 2.10878 0.00000 0.00015 -0.00005 0.00012 2.10890 A5 2.08564 0.00001 -0.00008 0.00007 -0.00002 2.08562 A6 2.08877 -0.00001 -0.00007 -0.00002 -0.00010 2.08867 A7 2.08604 -0.00001 -0.00007 0.00015 0.00007 2.08611 A8 2.03740 -0.00010 -0.00001 -0.00042 -0.00050 2.03690 A9 2.15942 0.00011 0.00008 0.00025 0.00042 2.15984 A10 2.08084 -0.00001 -0.00007 -0.00019 -0.00027 2.08057 A11 2.14377 0.00006 0.00078 0.00040 0.00125 2.14501 A12 2.05840 -0.00005 -0.00070 -0.00020 -0.00096 2.05744 A13 2.10843 0.00001 0.00013 0.00004 0.00018 2.10861 A14 2.08808 -0.00001 0.00001 -0.00005 -0.00005 2.08804 A15 2.08667 0.00000 -0.00014 0.00002 -0.00013 2.08654 A16 2.09270 0.00001 -0.00006 0.00005 -0.00002 2.09268 A17 2.09496 0.00000 0.00006 -0.00003 0.00003 2.09499 A18 2.09553 -0.00001 0.00000 -0.00002 -0.00002 2.09551 A19 1.95178 0.00001 -0.00004 0.00000 -0.00006 1.95172 A20 2.00359 -0.00017 -0.00060 -0.00069 -0.00118 2.00241 A21 1.92801 0.00004 0.00081 -0.00008 0.00071 1.92872 A22 1.78368 0.00007 -0.00006 0.00010 -0.00001 1.78368 A23 1.90808 0.00001 -0.00019 0.00046 0.00028 1.90836 A24 1.88184 0.00004 0.00000 0.00028 0.00025 1.88209 A25 1.93753 0.00001 -0.00067 -0.00017 -0.00086 1.93668 A26 1.98269 -0.00004 0.00039 0.00047 0.00092 1.98361 A27 1.91281 0.00003 0.00068 0.00000 0.00067 1.91348 A28 1.89729 0.00000 -0.00044 -0.00049 -0.00096 1.89633 A29 1.85259 0.00003 0.00017 0.00029 0.00047 1.85306 A30 1.87542 -0.00003 -0.00013 -0.00011 -0.00025 1.87517 A31 1.88013 -0.00012 -0.00111 -0.00056 -0.00167 1.87847 A32 1.69350 0.00007 0.00116 0.00074 0.00197 1.69547 A33 1.91520 0.00006 0.00127 -0.00016 0.00110 1.91630 A34 2.05543 -0.00003 0.00108 -0.00041 0.00077 2.05621 D1 -0.00411 0.00001 0.00069 -0.00026 0.00043 -0.00368 D2 3.13576 -0.00002 0.00009 0.00007 0.00016 3.13592 D3 3.14005 0.00002 0.00056 0.00015 0.00070 3.14075 D4 -0.00327 -0.00001 -0.00004 0.00048 0.00044 -0.00283 D5 0.00189 0.00000 -0.00079 0.00051 -0.00027 0.00162 D6 -3.13728 0.00000 -0.00086 0.00029 -0.00056 -3.13784 D7 3.14092 0.00000 -0.00066 0.00011 -0.00055 3.14037 D8 0.00175 -0.00001 -0.00073 -0.00011 -0.00084 0.00092 D9 0.00392 -0.00001 0.00048 -0.00032 0.00016 0.00408 D10 3.11928 -0.00005 0.00046 -0.00096 -0.00049 3.11879 D11 -3.13594 0.00001 0.00108 -0.00066 0.00043 -3.13552 D12 -0.02058 -0.00003 0.00107 -0.00129 -0.00022 -0.02081 D13 -0.00153 0.00001 -0.00152 0.00064 -0.00089 -0.00241 D14 -3.12196 0.00000 -0.00212 0.00027 -0.00186 -3.12383 D15 -3.11495 0.00005 -0.00151 0.00134 -0.00018 -3.11512 D16 0.04780 0.00005 -0.00210 0.00097 -0.00115 0.04665 D17 0.92248 0.00005 0.00076 -0.00334 -0.00260 0.91988 D18 2.94418 0.00003 0.00025 -0.00368 -0.00344 2.94074 D19 -1.20691 -0.00001 0.00045 -0.00388 -0.00342 -1.21033 D20 -2.24656 0.00001 0.00074 -0.00401 -0.00329 -2.24984 D21 -0.22486 -0.00001 0.00024 -0.00435 -0.00413 -0.22898 D22 1.90724 -0.00005 0.00043 -0.00455 -0.00410 1.90313 D23 -0.00064 0.00001 0.00144 -0.00039 0.00105 0.00041 D24 3.13835 0.00000 0.00119 -0.00037 0.00081 3.13917 D25 3.12083 0.00001 0.00203 -0.00003 0.00200 3.12284 D26 -0.02336 0.00000 0.00178 -0.00001 0.00177 -0.02160 D27 -2.55992 0.00003 0.00535 0.00355 0.00889 -2.55102 D28 -0.41542 0.00002 0.00454 0.00313 0.00765 -0.40777 D29 1.68240 -0.00002 0.00512 0.00330 0.00842 1.69082 D30 0.60257 0.00003 0.00475 0.00318 0.00793 0.61050 D31 2.74707 0.00001 0.00394 0.00276 0.00668 2.75375 D32 -1.43830 -0.00003 0.00452 0.00293 0.00745 -1.43085 D33 0.00047 -0.00001 -0.00028 -0.00019 -0.00047 0.00000 D34 3.13964 0.00000 -0.00021 0.00003 -0.00018 3.13946 D35 -3.13852 0.00000 -0.00003 -0.00020 -0.00023 -3.13876 D36 0.00064 0.00001 0.00004 0.00002 0.00006 0.00070 D37 0.84116 -0.00004 -0.00054 0.00330 0.00278 0.84393 D38 2.95755 -0.00007 -0.00094 0.00300 0.00207 2.95962 D39 -1.31574 -0.00001 -0.00117 0.00366 0.00248 -1.31327 D40 -1.17018 -0.00005 -0.00590 -0.00331 -0.00921 -1.17938 D41 0.80838 0.00001 -0.00435 -0.00334 -0.00768 0.80070 D42 0.99628 -0.00007 -0.00683 -0.00357 -0.01040 0.98588 D43 2.97484 -0.00001 -0.00528 -0.00360 -0.00887 2.96597 D44 2.99417 -0.00004 -0.00692 -0.00353 -0.01046 2.98371 D45 -1.31046 0.00002 -0.00537 -0.00357 -0.00894 -1.31939 D46 -1.06793 0.00001 0.00225 0.00023 0.00243 -1.06551 D47 0.88199 -0.00007 0.00188 -0.00011 0.00176 0.88374 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.019962 0.001800 NO RMS Displacement 0.004054 0.001200 NO Predicted change in Energy=-1.115550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666637 0.009918 0.149951 2 6 0 -1.594530 0.894700 0.050434 3 6 0 -0.317117 0.534124 0.514546 4 6 0 -0.119395 -0.736275 1.081080 5 6 0 -1.209051 -1.624061 1.175339 6 6 0 -2.471546 -1.256021 0.714574 7 1 0 0.498073 2.540025 0.749441 8 1 0 -3.650841 0.300729 -0.212110 9 1 0 -1.749304 1.877403 -0.394630 10 6 0 0.779616 1.548875 0.333580 11 6 0 1.196273 -1.188160 1.616515 12 1 0 -1.063165 -2.611160 1.611087 13 1 0 -3.304765 -1.952624 0.791662 14 1 0 1.338481 -2.274955 1.453547 15 16 0 2.619755 -0.300613 0.903541 16 8 0 2.714473 -0.676155 -0.508324 17 8 0 1.985116 1.257245 1.039253 18 1 0 1.224570 -1.034057 2.715001 19 1 0 1.033711 1.660019 -0.743285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393614 0.000000 3 C 2.434742 1.406129 0.000000 4 C 2.812872 2.428649 1.404980 0.000000 5 C 2.417822 2.785348 2.426924 1.408687 0.000000 6 C 1.399807 2.415748 2.808237 2.436612 1.393432 7 H 4.095879 2.752216 2.177922 3.350432 4.520539 8 H 1.088263 2.156420 3.419974 3.901132 3.404728 9 H 2.150714 1.089835 2.163829 3.415499 3.875167 10 C 3.778726 2.478847 1.505088 2.566883 3.838082 11 C 4.302125 3.818311 2.543806 1.490595 2.483995 12 H 3.402365 3.874150 3.413474 2.164902 1.088818 13 H 2.161150 3.403172 3.897019 3.421966 2.155732 14 H 4.791761 4.540704 3.393178 2.152131 2.644046 15 S 5.348857 4.462820 3.077876 2.779256 4.060190 16 O 5.464465 4.620314 3.420757 3.249712 4.373476 17 O 4.897499 3.731362 2.469513 2.899110 4.303852 18 H 4.776071 4.332129 3.110947 2.136496 2.939588 19 H 4.148890 2.850150 2.162063 3.224932 4.415460 6 7 8 9 10 6 C 0.000000 7 H 4.819732 0.000000 8 H 2.161701 4.811706 0.000000 9 H 3.401515 2.607426 2.476904 0.000000 10 C 4.310760 1.111119 4.635148 2.652104 0.000000 11 C 3.777698 3.890843 5.390286 4.703063 3.051374 12 H 2.150274 5.451110 4.301072 4.963958 4.725860 13 H 1.088785 5.886192 2.490969 4.300680 5.399306 14 H 4.012557 4.938227 5.856782 5.494747 4.023473 15 S 5.183615 3.548874 6.397395 5.051503 2.670501 16 O 5.359713 4.103439 6.446648 5.143821 3.066469 17 O 5.126769 1.985148 5.851909 4.048025 1.426973 18 H 4.208593 4.143101 5.841170 5.195221 3.541283 19 H 4.787011 1.813712 4.906613 2.813181 1.112005 11 12 13 14 15 11 C 0.000000 12 H 2.670209 0.000000 13 H 4.639411 2.475864 0.000000 14 H 1.108109 2.430175 4.701247 0.000000 15 S 1.822737 4.404900 6.151553 2.417064 0.000000 16 O 2.661207 4.744123 6.288925 2.880704 1.464024 17 O 2.633535 4.958181 6.192528 3.614722 1.687633 18 H 1.109604 2.989918 5.005784 1.773153 2.401222 19 H 3.702325 5.308760 5.850609 4.516966 3.011918 16 17 18 19 16 O 0.000000 17 O 2.581665 0.000000 18 H 3.568996 2.938813 0.000000 19 H 2.887538 2.060301 4.387963 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 3.058417 0.528501 0.273797 2 6 0 1.916802 1.319782 0.160886 3 6 0 0.662182 0.741497 -0.101250 4 6 0 0.558823 -0.652169 -0.246100 5 6 0 1.718333 -1.443400 -0.128250 6 6 0 2.957346 -0.860151 0.129273 7 1 0 -0.331446 2.513995 -0.885023 8 1 0 4.024063 0.987760 0.476102 9 1 0 1.998783 2.400055 0.279331 10 6 0 -0.512808 1.679219 -0.174500 11 6 0 -0.728096 -1.341741 -0.546441 12 1 0 1.645867 -2.524347 -0.236995 13 1 0 3.845375 -1.483555 0.219975 14 1 0 -0.770052 -2.334257 -0.055467 15 16 0 -2.201222 -0.386451 -0.056857 16 8 0 -2.219991 -0.318879 1.405487 17 8 0 -1.709156 1.097939 -0.691336 18 1 0 -0.803016 -1.532932 -1.636878 19 1 0 -0.742844 2.094795 0.830953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472746 0.7373373 0.6160804 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 343.1412880130 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000281 0.000128 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) = -0.780077941670E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9977 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 -0.000016691 0.000060643 -0.000059145 2 6 -0.000101800 0.000067387 -0.000019554 3 6 0.000078659 -0.000192722 0.000162235 4 6 0.000142233 0.000045851 -0.000036317 5 6 -0.000084339 -0.000025059 -0.000000237 6 6 0.000038925 -0.000077288 0.000048413 7 1 -0.000004875 -0.000010714 0.000027561 8 1 -0.000008851 -0.000004272 0.000004643 9 1 0.000004342 0.000010636 -0.000002430 10 6 0.000001225 0.000138951 -0.000161962 11 6 -0.000147935 -0.000030005 0.000029597 12 1 0.000016981 -0.000008228 -0.000004870 13 1 -0.000009244 -0.000002470 -0.000004142 14 1 0.000008605 0.000012009 -0.000030895 15 16 -0.000017365 0.000107954 -0.000081155 16 8 -0.000012517 -0.000002954 0.000083909 17 8 0.000099636 -0.000086367 0.000035982 18 1 0.000004123 0.000019560 -0.000004764 19 1 0.000008887 -0.000022913 0.000013133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192722 RMS 0.000066393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123918 RMS 0.000030382 Search for a local minimum. Step number 16 out of a maximum of 111 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= -1.91D-06 DEPred=-1.12D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 9.2344D-01 9.6340D-02 Trust test= 1.71D+00 RLast= 3.21D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00331 0.01385 0.01624 0.01756 Eigenvalues --- 0.01973 0.02086 0.02117 0.02128 0.02131 Eigenvalues --- 0.02475 0.04294 0.05239 0.05982 0.06776 Eigenvalues --- 0.07134 0.10226 0.11001 0.11603 0.12056 Eigenvalues --- 0.13485 0.16000 0.16003 0.16019 0.16034 Eigenvalues --- 0.19660 0.21406 0.22002 0.22536 0.22740 Eigenvalues --- 0.23780 0.24644 0.30844 0.32299 0.32769 Eigenvalues --- 0.32982 0.33215 0.34425 0.34885 0.34935 Eigenvalues --- 0.35002 0.35073 0.38119 0.39110 0.42205 Eigenvalues --- 0.43330 0.45356 0.45837 0.46595 0.59075 Eigenvalues --- 0.91774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.92178508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33983 -0.22092 -0.37063 0.25219 -0.00048 Iteration 1 RMS(Cart)= 0.00300709 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 0.00002 -0.00004 0.00000 -0.00005 2.63350 R2 2.64525 0.00009 0.00003 0.00018 0.00021 2.64546 R3 2.05652 0.00001 -0.00001 0.00001 0.00000 2.05652 R4 2.65720 0.00012 0.00008 0.00024 0.00032 2.65752 R5 2.05949 0.00001 0.00003 0.00000 0.00003 2.05952 R6 2.65503 -0.00006 -0.00020 -0.00007 -0.00027 2.65476 R7 2.84420 0.00010 0.00015 0.00015 0.00029 2.84450 R8 2.66203 0.00007 0.00018 0.00008 0.00026 2.66229 R9 2.81682 -0.00011 -0.00023 -0.00007 -0.00029 2.81652 R10 2.63320 -0.00001 -0.00007 -0.00006 -0.00013 2.63308 R11 2.05757 0.00001 0.00003 0.00000 0.00003 2.05759 R12 2.05751 0.00001 0.00000 0.00002 0.00002 2.05753 R13 2.09971 0.00000 0.00006 -0.00007 -0.00001 2.09970 R14 2.69659 0.00006 0.00030 -0.00001 0.00028 2.69687 R15 2.10139 -0.00001 -0.00001 -0.00011 -0.00012 2.10126 R16 2.09402 -0.00001 0.00006 0.00005 0.00010 2.09413 R17 3.44447 0.00004 0.00026 0.00008 0.00034 3.44481 R18 2.09685 0.00000 0.00003 -0.00007 -0.00004 2.09680 R19 2.76661 -0.00008 0.00003 -0.00002 0.00001 2.76662 R20 3.18916 -0.00009 -0.00034 -0.00012 -0.00047 3.18870 A1 2.08950 -0.00001 -0.00005 -0.00002 -0.00007 2.08943 A2 2.09708 0.00001 0.00001 0.00008 0.00009 2.09717 A3 2.09660 0.00000 0.00004 -0.00006 -0.00002 2.09658 A4 2.10890 -0.00001 0.00003 -0.00006 -0.00002 2.10887 A5 2.08562 0.00001 0.00001 0.00007 0.00007 2.08569 A6 2.08867 0.00000 -0.00004 -0.00001 -0.00005 2.08862 A7 2.08611 0.00001 0.00005 0.00005 0.00011 2.08622 A8 2.03690 -0.00005 -0.00024 -0.00003 -0.00027 2.03663 A9 2.15984 0.00004 0.00016 -0.00002 0.00015 2.15999 A10 2.08057 0.00001 -0.00009 -0.00002 -0.00012 2.08045 A11 2.14501 0.00000 0.00041 0.00013 0.00055 2.14556 A12 2.05744 -0.00001 -0.00032 -0.00011 -0.00043 2.05700 A13 2.10861 0.00001 0.00007 0.00003 0.00010 2.10870 A14 2.08804 -0.00002 -0.00002 -0.00013 -0.00015 2.08789 A15 2.08654 0.00001 -0.00005 0.00011 0.00005 2.08659 A16 2.09268 0.00000 -0.00001 0.00002 0.00001 2.09269 A17 2.09499 -0.00001 0.00002 -0.00006 -0.00005 2.09494 A18 2.09551 0.00001 0.00000 0.00004 0.00004 2.09555 A19 1.95172 0.00001 0.00006 0.00007 0.00013 1.95185 A20 2.00241 -0.00005 -0.00080 -0.00012 -0.00093 2.00148 A21 1.92872 0.00001 0.00027 -0.00007 0.00020 1.92892 A22 1.78368 0.00001 -0.00006 -0.00006 -0.00012 1.78356 A23 1.90836 0.00002 0.00020 0.00022 0.00041 1.90877 A24 1.88209 0.00001 0.00036 -0.00002 0.00034 1.88243 A25 1.93668 0.00000 -0.00029 -0.00011 -0.00041 1.93627 A26 1.98361 0.00000 0.00023 0.00042 0.00066 1.98427 A27 1.91348 0.00000 0.00030 -0.00018 0.00012 1.91360 A28 1.89633 -0.00001 -0.00032 -0.00031 -0.00063 1.89570 A29 1.85306 0.00002 0.00027 0.00010 0.00037 1.85343 A30 1.87517 -0.00001 -0.00018 0.00006 -0.00012 1.87505 A31 1.87847 -0.00004 -0.00062 -0.00016 -0.00078 1.87769 A32 1.69547 0.00004 0.00050 0.00050 0.00101 1.69648 A33 1.91630 0.00002 0.00043 -0.00032 0.00011 1.91641 A34 2.05621 -0.00002 -0.00019 -0.00021 -0.00041 2.05580 D1 -0.00368 0.00001 0.00036 0.00009 0.00045 -0.00323 D2 3.13592 0.00000 -0.00004 0.00024 0.00019 3.13612 D3 3.14075 0.00000 0.00041 -0.00013 0.00028 3.14104 D4 -0.00283 -0.00001 0.00001 0.00002 0.00003 -0.00280 D5 0.00162 0.00000 -0.00008 0.00000 -0.00008 0.00154 D6 -3.13784 0.00000 -0.00020 0.00009 -0.00011 -3.13795 D7 3.14037 0.00000 -0.00014 0.00022 0.00008 3.14046 D8 0.00092 0.00000 -0.00026 0.00031 0.00005 0.00097 D9 0.00408 -0.00001 -0.00022 -0.00024 -0.00046 0.00362 D10 3.11879 -0.00002 -0.00103 -0.00014 -0.00117 3.11762 D11 -3.13552 0.00000 0.00018 -0.00038 -0.00021 -3.13572 D12 -0.02081 -0.00001 -0.00063 -0.00028 -0.00091 -0.02172 D13 -0.00241 0.00001 -0.00018 0.00029 0.00011 -0.00230 D14 -3.12383 0.00001 -0.00028 0.00068 0.00041 -3.12342 D15 -3.11512 0.00002 0.00070 0.00018 0.00088 -3.11424 D16 0.04665 0.00003 0.00060 0.00057 0.00117 0.04782 D17 0.91988 0.00002 -0.00175 -0.00231 -0.00406 0.91583 D18 2.94074 0.00000 -0.00233 -0.00241 -0.00474 2.93601 D19 -1.21033 -0.00001 -0.00223 -0.00258 -0.00482 -1.21514 D20 -2.24984 0.00000 -0.00260 -0.00220 -0.00480 -2.25464 D21 -0.22898 -0.00002 -0.00318 -0.00230 -0.00548 -0.23446 D22 1.90313 -0.00003 -0.00308 -0.00247 -0.00556 1.89757 D23 0.00041 0.00000 0.00045 -0.00021 0.00025 0.00066 D24 3.13917 -0.00001 0.00024 -0.00018 0.00006 3.13923 D25 3.12284 -0.00001 0.00056 -0.00057 -0.00002 3.12282 D26 -0.02160 -0.00001 0.00034 -0.00055 -0.00020 -0.02180 D27 -2.55102 0.00002 0.00292 0.00185 0.00477 -2.54625 D28 -0.40777 0.00000 0.00244 0.00167 0.00411 -0.40366 D29 1.69082 -0.00001 0.00258 0.00190 0.00448 1.69530 D30 0.61050 0.00002 0.00282 0.00223 0.00505 0.61555 D31 2.75375 0.00001 0.00234 0.00206 0.00439 2.75814 D32 -1.43085 0.00000 0.00248 0.00229 0.00477 -1.42608 D33 0.00000 0.00000 -0.00033 0.00006 -0.00026 -0.00027 D34 3.13946 0.00000 -0.00020 -0.00003 -0.00024 3.13922 D35 -3.13876 0.00000 -0.00011 0.00003 -0.00008 -3.13884 D36 0.00070 0.00000 0.00001 -0.00006 -0.00005 0.00065 D37 0.84393 -0.00001 0.00265 0.00149 0.00414 0.84807 D38 2.95962 -0.00003 0.00225 0.00148 0.00372 2.96334 D39 -1.31327 0.00000 0.00258 0.00169 0.00426 -1.30900 D40 -1.17938 -0.00001 -0.00297 -0.00171 -0.00468 -1.18406 D41 0.80070 0.00001 -0.00247 -0.00190 -0.00437 0.79633 D42 0.98588 -0.00002 -0.00343 -0.00179 -0.00522 0.98066 D43 2.96597 0.00000 -0.00294 -0.00198 -0.00491 2.96105 D44 2.98371 -0.00001 -0.00337 -0.00179 -0.00517 2.97854 D45 -1.31939 0.00002 -0.00288 -0.00198 -0.00486 -1.32425 D46 -1.06551 0.00001 -0.00013 0.00050 0.00037 -1.06514 D47 0.88374 -0.00001 -0.00047 0.00045 -0.00002 0.88373 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011638 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-3.242296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667365 0.010486 0.151194 2 6 0 -1.595220 0.895141 0.051306 3 6 0 -0.317364 0.534065 0.514326 4 6 0 -0.119437 -0.736291 1.080537 5 6 0 -1.209384 -1.623858 1.175544 6 6 0 -2.472046 -1.255647 0.715578 7 1 0 0.497358 2.541086 0.743282 8 1 0 -3.651779 0.301444 -0.210182 9 1 0 -1.750057 1.878033 -0.393356 10 6 0 0.779592 1.548461 0.331448 11 6 0 1.196028 -1.189001 1.615345 12 1 0 -1.063304 -2.611005 1.611155 13 1 0 -3.305330 -1.952147 0.793058 14 1 0 1.339272 -2.274970 1.447475 15 16 0 2.620227 -0.297964 0.907716 16 8 0 2.720010 -0.673586 -0.503786 17 8 0 1.983303 1.258878 1.041302 18 1 0 1.223174 -1.039551 2.714479 19 1 0 1.036040 1.655380 -0.745219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393588 0.000000 3 C 2.434852 1.406300 0.000000 4 C 2.813058 2.428749 1.404840 0.000000 5 C 2.417867 2.785343 2.426838 1.408825 0.000000 6 C 1.399918 2.415775 2.808243 2.436739 1.393364 7 H 4.095116 2.750790 2.178147 3.351921 4.521789 8 H 1.088265 2.156453 3.420139 3.901320 3.404749 9 H 2.150748 1.089851 2.163966 3.415549 3.875180 10 C 3.778806 2.478919 1.505243 2.566998 3.838246 11 C 4.302129 3.818498 2.543925 1.490441 2.483654 12 H 3.402457 3.874161 3.413345 2.164946 1.088832 13 H 2.161231 3.403193 3.897035 3.422114 2.155703 14 H 4.791325 4.539839 3.392033 2.151745 2.644531 15 S 5.350336 4.463959 3.078387 2.779884 4.061483 16 O 5.469987 4.624958 3.423538 3.252148 4.377591 17 O 4.896886 3.730714 2.469034 2.898923 4.303655 18 H 4.775908 4.333458 3.112908 2.136430 2.937189 19 H 4.150234 2.852358 2.162291 3.223136 4.414144 6 7 8 9 10 6 C 0.000000 7 H 4.820094 0.000000 8 H 2.161789 4.810450 0.000000 9 H 3.401610 2.604316 2.477041 0.000000 10 C 4.310885 1.111111 4.635242 2.651997 0.000000 11 C 3.777406 3.893864 5.390288 4.703296 3.052132 12 H 2.150258 5.452789 4.301143 4.963986 4.725999 13 H 1.088796 5.886600 2.491022 4.300783 5.399438 14 H 4.012586 4.939544 5.856307 5.493637 4.022111 15 S 5.185105 3.548776 6.398988 5.052438 2.670076 16 O 5.364987 4.102374 6.452641 5.148248 3.065995 17 O 5.126312 1.985171 5.851243 4.047169 1.427120 18 H 4.206775 4.151311 5.840982 5.197214 3.545900 19 H 4.786927 1.813916 4.908671 2.817041 1.111939 11 12 13 14 15 11 C 0.000000 12 H 2.669587 0.000000 13 H 4.639049 2.475895 0.000000 14 H 1.108164 2.431478 4.701575 0.000000 15 S 1.822917 4.406062 6.153185 2.416761 0.000000 16 O 2.660618 4.747634 6.294540 2.877201 1.464031 17 O 2.634661 4.958079 6.192088 3.614946 1.687387 18 H 1.109580 2.985762 5.003203 1.773425 2.401270 19 H 3.699779 5.306768 5.850473 4.510821 3.009551 16 17 18 19 16 O 0.000000 17 O 2.581560 0.000000 18 H 3.568147 2.942803 0.000000 19 H 2.884116 2.060627 4.389440 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 3.059434 0.528669 0.272479 2 6 0 1.917703 1.319810 0.160086 3 6 0 0.662669 0.741162 -0.100175 4 6 0 0.559166 -0.652440 -0.244182 5 6 0 1.719028 -1.443539 -0.127256 6 6 0 2.958216 -0.860172 0.128790 7 1 0 -0.330827 2.516214 -0.878943 8 1 0 4.025292 0.988019 0.473564 9 1 0 1.999677 2.400195 0.277670 10 6 0 -0.512552 1.678998 -0.171403 11 6 0 -0.727513 -1.342795 -0.542977 12 1 0 1.646422 -2.524548 -0.235429 13 1 0 3.846367 -1.483492 0.218990 14 1 0 -0.770171 -2.332931 -0.047158 15 16 0 -2.201719 -0.385816 -0.059309 16 8 0 -2.225016 -0.318280 1.402978 17 8 0 -1.707566 1.098238 -0.692296 18 1 0 -0.801277 -1.538914 -1.632594 19 1 0 -0.744238 2.090674 0.835203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487777 0.7369348 0.6156338 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 343.1230300483 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:\TSLAB\exercise\3\DA ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000188 0.000056 Ang= 0.03 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) = -0.780081951286E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9977 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 0.000025220 0.000051790 -0.000017688 2 6 -0.000049551 -0.000000495 -0.000006893 3 6 0.000024477 -0.000038793 0.000019389 4 6 0.000016294 0.000041661 -0.000021494 5 6 -0.000070258 -0.000011758 -0.000012796 6 6 0.000034905 -0.000035113 0.000029281 7 1 -0.000002993 -0.000016759 0.000000881 8 1 -0.000002077 -0.000006375 0.000006794 9 1 0.000007111 -0.000003726 0.000005904 10 6 -0.000008504 0.000028749 -0.000008710 11 6 -0.000005735 -0.000004495 0.000018638 12 1 0.000010322 -0.000002538 -0.000004640 13 1 -0.000005265 0.000003861 -0.000005831 14 1 0.000010722 0.000002624 -0.000001733 15 16 -0.000000076 0.000014881 -0.000022563 16 8 -0.000003500 0.000016327 0.000035128 17 8 0.000023649 -0.000031158 -0.000017298 18 1 -0.000002744 0.000005822 -0.000003882 19 1 -0.000001997 -0.000014506 0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070258 RMS 0.000021446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038295 RMS 0.000010622 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.01D-07 DEPred=-3.24D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.18D-02 DXMaxT set to 5.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00317 0.01113 0.01617 0.01749 Eigenvalues --- 0.01989 0.02087 0.02119 0.02129 0.02130 Eigenvalues --- 0.02523 0.04365 0.05517 0.06003 0.06567 Eigenvalues --- 0.07001 0.10138 0.11017 0.11665 0.12024 Eigenvalues --- 0.13194 0.15987 0.16002 0.16011 0.16045 Eigenvalues --- 0.19675 0.21390 0.22001 0.22364 0.22641 Eigenvalues --- 0.23286 0.24608 0.30361 0.32272 0.32757 Eigenvalues --- 0.32884 0.33216 0.34400 0.34894 0.34938 Eigenvalues --- 0.35003 0.35086 0.38275 0.38413 0.42307 Eigenvalues --- 0.43001 0.45522 0.45984 0.47367 0.59737 Eigenvalues --- 0.90941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.23820843D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35933 -0.38927 -0.07244 0.18032 -0.07794 Iteration 1 RMS(Cart)= 0.00047762 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 -0.00004 -0.00007 -0.00011 2.63339 R2 2.64546 0.00003 0.00005 0.00004 0.00009 2.64556 R3 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R4 2.65752 0.00002 0.00009 0.00000 0.00009 2.65761 R5 2.05952 -0.00001 0.00000 -0.00002 -0.00003 2.05949 R6 2.65476 -0.00003 -0.00007 -0.00006 -0.00013 2.65463 R7 2.84450 0.00000 0.00010 -0.00007 0.00003 2.84453 R8 2.66229 0.00004 0.00003 0.00010 0.00013 2.66242 R9 2.81652 0.00002 -0.00011 0.00009 -0.00001 2.81651 R10 2.63308 -0.00003 -0.00007 -0.00004 -0.00011 2.63296 R11 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09970 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R14 2.69687 0.00000 0.00006 0.00002 0.00008 2.69695 R15 2.10126 -0.00001 -0.00007 0.00002 -0.00004 2.10122 R16 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 R17 3.44481 0.00001 0.00006 0.00003 0.00009 3.44490 R18 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R19 2.76662 -0.00004 -0.00006 -0.00001 -0.00007 2.76655 R20 3.18870 -0.00003 0.00002 -0.00012 -0.00010 3.18860 A1 2.08943 0.00000 0.00000 0.00002 0.00001 2.08944 A2 2.09717 0.00001 0.00003 0.00005 0.00007 2.09725 A3 2.09658 -0.00001 -0.00002 -0.00006 -0.00009 2.09649 A4 2.10887 0.00000 -0.00003 0.00000 -0.00003 2.10884 A5 2.08569 0.00001 0.00003 0.00005 0.00008 2.08578 A6 2.08862 -0.00001 0.00000 -0.00005 -0.00005 2.08856 A7 2.08622 0.00001 0.00002 0.00002 0.00004 2.08626 A8 2.03663 -0.00001 -0.00012 -0.00001 -0.00014 2.03648 A9 2.15999 0.00000 0.00010 -0.00001 0.00009 2.16008 A10 2.08045 -0.00001 0.00000 -0.00002 -0.00002 2.08043 A11 2.14556 -0.00001 -0.00005 -0.00001 -0.00005 2.14552 A12 2.05700 0.00001 0.00005 0.00002 0.00006 2.05706 A13 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10869 A14 2.08789 -0.00001 -0.00005 -0.00003 -0.00009 2.08780 A15 2.08659 0.00001 0.00005 0.00004 0.00009 2.08669 A16 2.09269 0.00000 0.00002 -0.00001 0.00001 2.09270 A17 2.09494 -0.00001 -0.00003 -0.00005 -0.00008 2.09486 A18 2.09555 0.00001 0.00001 0.00006 0.00007 2.09562 A19 1.95185 -0.00001 -0.00006 -0.00002 -0.00008 1.95177 A20 2.00148 0.00000 0.00004 -0.00002 0.00003 2.00151 A21 1.92892 -0.00001 -0.00006 -0.00005 -0.00011 1.92881 A22 1.78356 0.00000 -0.00001 0.00001 0.00000 1.78356 A23 1.90877 0.00001 0.00020 0.00002 0.00022 1.90899 A24 1.88243 0.00000 -0.00010 0.00007 -0.00003 1.88239 A25 1.93627 0.00001 0.00006 0.00006 0.00012 1.93638 A26 1.98427 0.00000 -0.00004 0.00004 0.00001 1.98428 A27 1.91360 0.00000 -0.00002 -0.00003 -0.00005 1.91355 A28 1.89570 -0.00001 -0.00009 -0.00005 -0.00014 1.89555 A29 1.85343 0.00000 0.00011 -0.00001 0.00010 1.85354 A30 1.87505 0.00000 -0.00001 -0.00002 -0.00003 1.87502 A31 1.87769 0.00000 -0.00002 -0.00002 -0.00004 1.87765 A32 1.69648 0.00000 0.00016 -0.00002 0.00015 1.69663 A33 1.91641 0.00000 -0.00011 0.00004 -0.00007 1.91634 A34 2.05580 0.00001 0.00003 0.00007 0.00011 2.05591 D1 -0.00323 0.00000 -0.00001 -0.00007 -0.00007 -0.00330 D2 3.13612 0.00000 0.00000 -0.00011 -0.00011 3.13601 D3 3.14104 0.00000 -0.00004 -0.00001 -0.00005 3.14099 D4 -0.00280 0.00000 -0.00002 -0.00006 -0.00008 -0.00289 D5 0.00154 0.00000 0.00013 0.00009 0.00022 0.00175 D6 -3.13795 0.00000 0.00013 0.00009 0.00022 -3.13773 D7 3.14046 0.00000 0.00016 0.00004 0.00020 3.14065 D8 0.00097 0.00000 0.00016 0.00004 0.00020 0.00117 D9 0.00362 0.00000 -0.00023 -0.00004 -0.00027 0.00335 D10 3.11762 0.00000 -0.00040 -0.00006 -0.00046 3.11716 D11 -3.13572 0.00000 -0.00025 0.00000 -0.00024 -3.13596 D12 -0.02172 0.00000 -0.00041 -0.00002 -0.00043 -0.02215 D13 -0.00230 0.00001 0.00035 0.00012 0.00047 -0.00183 D14 -3.12342 0.00001 0.00050 0.00022 0.00073 -3.12270 D15 -3.11424 0.00001 0.00053 0.00014 0.00068 -3.11357 D16 0.04782 0.00001 0.00069 0.00025 0.00093 0.04875 D17 0.91583 0.00000 -0.00002 -0.00026 -0.00028 0.91555 D18 2.93601 0.00000 -0.00005 -0.00027 -0.00032 2.93568 D19 -1.21514 0.00000 -0.00020 -0.00024 -0.00043 -1.21558 D20 -2.25464 0.00000 -0.00020 -0.00028 -0.00048 -2.25512 D21 -0.23446 0.00000 -0.00023 -0.00029 -0.00052 -0.23498 D22 1.89757 0.00000 -0.00037 -0.00026 -0.00063 1.89694 D23 0.00066 -0.00001 -0.00023 -0.00010 -0.00033 0.00033 D24 3.13923 -0.00001 -0.00026 -0.00011 -0.00037 3.13885 D25 3.12282 -0.00001 -0.00038 -0.00020 -0.00057 3.12224 D26 -0.02180 -0.00001 -0.00041 -0.00021 -0.00062 -0.02242 D27 -2.54625 0.00000 -0.00042 -0.00001 -0.00043 -2.54668 D28 -0.40366 0.00000 -0.00052 -0.00001 -0.00053 -0.40419 D29 1.69530 0.00000 -0.00058 -0.00002 -0.00060 1.69471 D30 0.61555 0.00000 -0.00027 0.00009 -0.00018 0.61537 D31 2.75814 0.00000 -0.00037 0.00010 -0.00027 2.75787 D32 -1.42608 0.00000 -0.00043 0.00009 -0.00034 -1.42642 D33 -0.00027 0.00000 -0.00001 -0.00001 -0.00002 -0.00028 D34 3.13922 0.00000 -0.00001 -0.00001 -0.00002 3.13920 D35 -3.13884 0.00000 0.00002 0.00001 0.00003 -3.13881 D36 0.00065 0.00000 0.00002 0.00001 0.00003 0.00068 D37 0.84807 0.00000 -0.00038 0.00017 -0.00021 0.84786 D38 2.96334 -0.00001 -0.00044 0.00014 -0.00030 2.96305 D39 -1.30900 0.00001 -0.00026 0.00020 -0.00006 -1.30906 D40 -1.18406 0.00000 0.00013 -0.00018 -0.00005 -1.18411 D41 0.79633 0.00000 0.00007 -0.00015 -0.00008 0.79626 D42 0.98066 0.00001 0.00011 -0.00011 -0.00001 0.98066 D43 2.96105 0.00000 0.00005 -0.00008 -0.00003 2.96102 D44 2.97854 0.00001 0.00019 -0.00016 0.00003 2.97857 D45 -1.32425 0.00000 0.00014 -0.00013 0.00000 -1.32425 D46 -1.06514 0.00001 0.00041 0.00006 0.00047 -1.06467 D47 0.88373 0.00001 0.00043 0.00004 0.00047 0.88419 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001770 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-4.284762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1082 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8229 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1096 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6874 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7156 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1591 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1251 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8295 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5015 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5313 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6901 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7582 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.201 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9316 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8575 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8197 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6271 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.553 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0313 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.066 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8329 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6766 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.5188 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.1903 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.3644 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.855 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.94 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6904 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.6411 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.6154 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.1939 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.4324 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5836 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.2009 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.802 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.7885 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1851 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6862 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9681 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1606 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.088 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7913 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9349 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0556 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2074 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6266 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6637 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2445 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1318 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9589 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.4329 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7399 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4729 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 168.2207 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -69.6226 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.1815 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -13.4337 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 108.7229 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0377 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8643 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.9243 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.249 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -145.8896 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -23.1282 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 97.1337 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 35.2684 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 158.0298 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -81.7083 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0153 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.864 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.842 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0372 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 48.5907 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 169.7871 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -75.0003 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -67.8417 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) 45.6265 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 56.1877 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 169.6559 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) 170.6579 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -75.8739 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -61.028 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) 50.6338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667365 0.010486 0.151194 2 6 0 -1.595220 0.895141 0.051306 3 6 0 -0.317364 0.534065 0.514326 4 6 0 -0.119437 -0.736291 1.080537 5 6 0 -1.209384 -1.623858 1.175544 6 6 0 -2.472046 -1.255647 0.715578 7 1 0 0.497358 2.541086 0.743282 8 1 0 -3.651779 0.301444 -0.210182 9 1 0 -1.750057 1.878033 -0.393356 10 6 0 0.779592 1.548461 0.331448 11 6 0 1.196028 -1.189001 1.615345 12 1 0 -1.063304 -2.611005 1.611155 13 1 0 -3.305330 -1.952147 0.793058 14 1 0 1.339272 -2.274970 1.447475 15 16 0 2.620227 -0.297964 0.907716 16 8 0 2.720010 -0.673586 -0.503786 17 8 0 1.983303 1.258878 1.041302 18 1 0 1.223174 -1.039551 2.714479 19 1 0 1.036040 1.655380 -0.745219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393588 0.000000 3 C 2.434852 1.406300 0.000000 4 C 2.813058 2.428749 1.404840 0.000000 5 C 2.417867 2.785343 2.426838 1.408825 0.000000 6 C 1.399918 2.415775 2.808243 2.436739 1.393364 7 H 4.095116 2.750790 2.178147 3.351921 4.521789 8 H 1.088265 2.156453 3.420139 3.901320 3.404749 9 H 2.150748 1.089851 2.163966 3.415549 3.875180 10 C 3.778806 2.478919 1.505243 2.566998 3.838246 11 C 4.302129 3.818498 2.543925 1.490441 2.483654 12 H 3.402457 3.874161 3.413345 2.164946 1.088832 13 H 2.161231 3.403193 3.897035 3.422114 2.155703 14 H 4.791325 4.539839 3.392033 2.151745 2.644531 15 S 5.350336 4.463959 3.078387 2.779884 4.061483 16 O 5.469987 4.624958 3.423538 3.252148 4.377591 17 O 4.896886 3.730714 2.469034 2.898923 4.303655 18 H 4.775908 4.333458 3.112908 2.136430 2.937189 19 H 4.150234 2.852358 2.162291 3.223136 4.414144 6 7 8 9 10 6 C 0.000000 7 H 4.820094 0.000000 8 H 2.161789 4.810450 0.000000 9 H 3.401610 2.604316 2.477041 0.000000 10 C 4.310885 1.111111 4.635242 2.651997 0.000000 11 C 3.777406 3.893864 5.390288 4.703296 3.052132 12 H 2.150258 5.452789 4.301143 4.963986 4.725999 13 H 1.088796 5.886600 2.491022 4.300783 5.399438 14 H 4.012586 4.939544 5.856307 5.493637 4.022111 15 S 5.185105 3.548776 6.398988 5.052438 2.670076 16 O 5.364987 4.102374 6.452641 5.148248 3.065995 17 O 5.126312 1.985171 5.851243 4.047169 1.427120 18 H 4.206775 4.151311 5.840982 5.197214 3.545900 19 H 4.786927 1.813916 4.908671 2.817041 1.111939 11 12 13 14 15 11 C 0.000000 12 H 2.669587 0.000000 13 H 4.639049 2.475895 0.000000 14 H 1.108164 2.431478 4.701575 0.000000 15 S 1.822917 4.406062 6.153185 2.416761 0.000000 16 O 2.660618 4.747634 6.294540 2.877201 1.464031 17 O 2.634661 4.958079 6.192088 3.614946 1.687387 18 H 1.109580 2.985762 5.003203 1.773425 2.401270 19 H 3.699779 5.306768 5.850473 4.510821 3.009551 16 17 18 19 16 O 0.000000 17 O 2.581560 0.000000 18 H 3.568147 2.942803 0.000000 19 H 2.884116 2.060627 4.389440 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 3.059434 0.528669 0.272479 2 6 0 1.917703 1.319810 0.160086 3 6 0 0.662669 0.741162 -0.100175 4 6 0 0.559166 -0.652440 -0.244182 5 6 0 1.719028 -1.443539 -0.127256 6 6 0 2.958216 -0.860172 0.128790 7 1 0 -0.330827 2.516214 -0.878943 8 1 0 4.025292 0.988019 0.473564 9 1 0 1.999677 2.400195 0.277670 10 6 0 -0.512552 1.678998 -0.171403 11 6 0 -0.727513 -1.342795 -0.542977 12 1 0 1.646422 -2.524548 -0.235429 13 1 0 3.846367 -1.483492 0.218990 14 1 0 -0.770171 -2.332931 -0.047158 15 16 0 -2.201719 -0.385816 -0.059309 16 8 0 -2.225016 -0.318280 1.402978 17 8 0 -1.707566 1.098238 -0.692296 18 1 0 -0.801277 -1.538914 -1.632594 19 1 0 -0.744238 2.090674 0.835203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487777 0.7369348 0.6156338 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 1 1 C 1S 0.02334 0.33003 -0.15135 -0.27939 0.21824 2 1PX -0.01520 -0.11703 0.02937 0.05482 0.04728 3 1PY -0.00478 -0.05082 0.03495 -0.03728 -0.14180 4 1PZ -0.00273 -0.02398 0.00791 0.00547 -0.00565 5 2 C 1S 0.04281 0.35051 -0.06845 -0.31487 -0.17520 6 1PX -0.02223 -0.02264 -0.05804 -0.03069 0.18253 7 1PY -0.01753 -0.12442 0.04705 0.02036 -0.03976 8 1PZ -0.00427 -0.01583 -0.00583 -0.00339 0.02529 9 3 C 1S 0.13481 0.37695 0.08389 -0.08720 -0.40045 10 1PX -0.04686 0.08876 -0.12517 -0.08307 0.03694 11 1PY -0.02768 -0.06022 0.06365 -0.18455 -0.07268 12 1PZ -0.00421 0.00775 -0.01767 -0.03347 -0.00506 13 4 C 1S 0.15954 0.36005 -0.04329 0.37756 -0.14117 14 1PX -0.05298 0.10719 -0.06751 -0.08009 0.09555 15 1PY 0.01736 0.05702 0.05008 -0.14395 -0.13093 16 1PZ 0.00123 0.01813 -0.01157 -0.03325 0.00312 17 5 C 1S 0.05640 0.33992 -0.14654 0.22395 0.23058 18 1PX -0.02785 0.00074 -0.02542 -0.14498 0.14622 19 1PY 0.02136 0.12817 -0.03649 -0.00816 0.01163 20 1PZ -0.00119 0.01071 -0.00840 -0.02596 0.02454 21 6 C 1S 0.02551 0.32917 -0.16871 -0.08303 0.39496 22 1PX -0.01645 -0.10608 0.03763 -0.05664 -0.02482 23 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01221 24 1PZ -0.00192 -0.01118 0.00359 -0.01932 -0.00330 25 7 H 1S 0.04354 0.05947 0.13820 -0.08630 -0.11710 26 8 H 1S 0.00438 0.09409 -0.04932 -0.11146 0.08986 27 9 H 1S 0.01293 0.10545 -0.00932 -0.13635 -0.09344 28 10 C 1S 0.15984 0.14886 0.36710 -0.17340 -0.25611 29 1PX -0.05354 0.05722 -0.13872 -0.00999 -0.20524 30 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00152 31 1PZ -0.00714 -0.00310 -0.06325 -0.00165 -0.04569 32 11 C 1S 0.22079 0.08677 -0.01504 0.45338 -0.10459 33 1PX -0.04334 0.08734 0.00320 0.09113 -0.03331 34 1PY 0.07362 0.02217 0.02647 0.01804 -0.02466 35 1PZ 0.04481 -0.00093 -0.02279 0.00230 -0.01043 36 12 H 1S 0.01987 0.09968 -0.04913 0.11596 0.09270 37 13 H 1S 0.00509 0.09404 -0.05570 -0.03070 0.16653 38 14 H 1S 0.08061 0.03206 -0.02512 0.19625 -0.03726 39 15 S 1S 0.57488 -0.13891 -0.09921 0.05085 0.06383 40 1PX 0.13587 0.02080 0.06346 0.10844 -0.00649 41 1PY 0.07379 -0.00683 0.12798 -0.07543 0.11855 42 1PZ 0.20556 -0.10462 -0.20842 -0.14425 -0.06387 43 1D 0 0.05185 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 -0.01469 0.00181 -0.00190 -0.00672 -0.00254 45 1D-1 -0.00293 0.00010 -0.01010 -0.00019 -0.01586 46 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01815 47 1D-2 0.00048 0.00047 0.01509 -0.01484 0.01172 48 16 O 1S 0.47686 -0.21009 -0.35819 -0.24807 -0.06449 49 1PX 0.03149 0.00184 0.00815 0.01973 -0.00556 50 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 51 1PZ -0.27572 0.09665 0.13306 0.05799 0.00455 52 17 O 1S 0.31772 0.03100 0.63197 -0.07065 0.41983 53 1PX 0.04867 0.05268 0.17325 -0.04223 -0.06529 54 1PY -0.10234 0.02505 0.02522 -0.06978 -0.07055 55 1PZ 0.11095 -0.00212 0.09462 -0.03230 0.02652 56 18 H 1S 0.07418 0.03833 0.00240 0.19829 -0.03806 57 19 H 1S 0.06372 0.05318 0.13146 -0.08098 -0.11101 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 C 1S -0.30397 0.20397 -0.19998 -0.18955 -0.19936 2 1PX 0.04542 0.12798 0.01361 -0.14634 -0.07437 3 1PY -0.14221 -0.12143 -0.18580 0.18241 -0.14810 4 1PZ -0.00553 0.00974 -0.01330 -0.00666 -0.03115 5 2 C 1S -0.30932 -0.14321 -0.11103 0.32576 0.10957 6 1PX -0.13412 0.09439 -0.22512 -0.03825 -0.24275 7 1PY 0.01746 0.04457 -0.01654 0.17713 0.00782 8 1PZ -0.01982 0.02020 -0.03313 0.01077 -0.05333 9 3 C 1S 0.03931 -0.16126 0.23352 -0.15101 0.17308 10 1PX -0.12420 -0.18614 -0.04462 0.16047 0.14670 11 1PY -0.01205 0.16719 0.06154 0.30388 0.07639 12 1PZ -0.02035 -0.01278 0.01564 0.05692 -0.00941 13 4 C 1S 0.09528 -0.20253 -0.15159 -0.24703 -0.13560 14 1PX 0.15678 -0.17949 0.01733 0.10861 -0.12456 15 1PY -0.02403 -0.10230 0.20919 -0.26026 0.11072 16 1PZ 0.02589 -0.03975 0.03570 -0.00278 -0.04632 17 5 C 1S 0.35181 -0.09067 -0.01113 0.33025 -0.15382 18 1PX 0.04394 0.14608 0.23186 0.05530 0.21923 19 1PY 0.00384 -0.06533 0.01937 -0.17907 -0.00439 20 1PZ 0.00775 0.01799 0.04308 -0.00655 0.02359 21 6 C 1S 0.15417 0.27748 0.24151 -0.07824 0.20995 22 1PX -0.10782 0.12865 0.00816 -0.17035 0.08507 23 1PY -0.17453 0.04811 -0.11571 -0.22938 -0.11943 24 1PZ -0.03362 0.02527 -0.00837 -0.04842 -0.00199 25 7 H 1S 0.12791 0.19480 -0.03874 0.07554 -0.08695 26 8 H 1S -0.14869 0.12890 -0.12965 -0.11674 -0.17515 27 9 H 1S -0.13637 -0.03100 -0.07234 0.25042 0.03919 28 10 C 1S 0.26716 0.36162 0.00278 0.05395 -0.19461 29 1PX -0.02467 0.00771 0.20661 0.02026 0.03701 30 1PY 0.02919 0.09683 -0.06647 0.12565 -0.10107 31 1PZ -0.01283 0.00908 0.09362 0.02365 -0.12224 32 11 C 1S -0.26763 0.31431 -0.13773 0.06768 0.23355 33 1PX 0.10369 -0.08408 -0.19903 -0.10282 -0.03272 34 1PY -0.01931 -0.06456 0.11164 -0.13229 -0.14147 35 1PZ 0.02037 -0.02003 0.01180 -0.01810 -0.11062 36 12 H 1S 0.15438 -0.00735 -0.02917 0.25348 -0.07620 37 13 H 1S 0.07440 0.17058 0.15001 -0.04161 0.18232 38 14 H 1S -0.10371 0.16856 -0.11292 0.09994 0.15517 39 15 S 1S -0.23117 0.01714 0.36662 0.12659 -0.27003 40 1PX -0.10939 0.07920 0.05869 -0.00424 0.01588 41 1PY 0.01015 -0.18422 0.05591 -0.02316 -0.07838 42 1PZ 0.17819 -0.00175 -0.13375 -0.03988 -0.01462 43 1D 0 0.03622 -0.00862 -0.02630 -0.00559 0.00674 44 1D+1 0.01157 -0.00262 -0.00681 -0.00199 -0.00783 45 1D-1 0.01087 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 0.01017 -0.02357 0.00515 -0.00659 -0.01475 48 16 O 1S 0.29074 -0.06049 -0.34086 -0.09742 0.30248 49 1PX -0.02055 0.02327 0.01833 -0.00440 -0.00851 50 1PY 0.00572 -0.03951 0.01435 -0.01010 -0.03446 51 1PZ -0.00463 0.00243 -0.09485 -0.03717 0.17970 52 17 O 1S -0.05568 -0.26173 -0.17256 0.02041 0.22708 53 1PX 0.13409 0.17676 -0.12971 -0.05777 -0.00491 54 1PY 0.18881 0.14538 -0.27954 -0.01299 0.07394 55 1PZ 0.02173 0.01933 0.03771 0.00465 -0.16494 56 18 H 1S -0.13194 0.16036 -0.07211 0.05891 0.19159 57 19 H 1S 0.11729 0.17860 0.01143 0.06194 -0.18261 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05379 -0.01529 -0.08271 -0.14398 0.08702 2 1PX -0.27346 0.04998 -0.25861 0.06008 0.13654 3 1PY -0.09293 0.24805 0.06075 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1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.84477 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82949 30 1PY 0.99117 31 1PZ 1.10135 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16917 35 1PZ 1.19150 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80710 39 15 S 1S 1.83091 40 1PX 1.04363 41 1PY 0.76795 42 1PZ 0.78724 43 1D 0 0.08239 44 1D+1 0.10889 45 1D-1 0.10136 46 1D+2 0.02246 47 1D-2 0.03927 48 16 O 1S 1.88527 49 1PX 1.77378 50 1PY 1.70569 51 1PZ 1.32686 52 17 O 1S 1.86815 53 1PX 1.47891 54 1PY 1.52059 55 1PZ 1.70459 56 18 H 1S 0.80516 57 19 H 1S 0.85290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119028 7 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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 0.844767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852358 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019464 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847933 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807099 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691592 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805161 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 0.852901 Mulliken charges: 1 1 C -0.158016 2 C -0.142159 3 C -0.092778 4 C 0.103077 5 C -0.201285 6 C -0.119028 7 H 0.155233 8 H 0.149183 9 H 0.147642 10 C -0.019464 11 C -0.606979 12 H 0.152067 13 H 0.145595 14 H 0.192901 15 S 1.215898 16 O -0.691592 17 O -0.572234 18 H 0.194839 19 H 0.147099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008833 2 C 0.005483 3 C -0.092778 4 C 0.103077 5 C -0.049218 6 C 0.026568 10 C 0.282868 11 C -0.219239 15 S 1.215898 16 O -0.691592 17 O -0.572234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4420 Y= -0.9255 Z= -2.6653 Tot= 3.1685 N-N= 3.431230300483D+02 E-N=-6.145770179561D+02 KE=-3.440773418507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164580 -0.938732 2 O -1.103571 -1.088989 3 O -1.065827 -0.917315 4 O -1.003191 -0.996261 5 O -0.980786 -0.942769 6 O -0.920397 -0.884431 7 O -0.861077 -0.837737 8 O -0.810163 -0.726951 9 O -0.785167 -0.775381 10 O -0.706035 -0.673631 11 O -0.649439 -0.581841 12 O -0.616405 -0.549622 13 O -0.590190 -0.545588 14 O -0.587721 -0.554504 15 O -0.572354 -0.572017 16 O -0.545472 -0.494916 17 O -0.535343 -0.463332 18 O -0.526529 -0.505359 19 O -0.515152 -0.451725 20 O -0.487801 -0.437033 21 O -0.474580 -0.430460 22 O -0.468029 -0.415066 23 O -0.450898 -0.407576 24 O -0.445702 -0.378369 25 O -0.409660 -0.292050 26 O -0.396672 -0.290044 27 O -0.359013 -0.392930 28 O -0.348010 -0.387052 29 O -0.328897 -0.272185 30 V 0.004051 -0.286042 31 V 0.005500 -0.279958 32 V 0.010263 -0.112228 33 V 0.026754 -0.144382 34 V 0.049452 -0.127079 35 V 0.090080 -0.244030 36 V 0.111619 -0.130442 37 V 0.123304 -0.211525 38 V 0.137216 -0.203387 39 V 0.161651 -0.226204 40 V 0.170560 -0.208455 41 V 0.174441 -0.172393 42 V 0.178262 -0.223357 43 V 0.180079 -0.226025 44 V 0.185534 -0.201728 45 V 0.192949 -0.249411 46 V 0.200423 -0.249355 47 V 0.202210 -0.236927 48 V 0.206758 -0.196424 49 V 0.209260 -0.238056 50 V 0.210854 -0.180657 51 V 0.216934 -0.144735 52 V 0.220324 -0.229984 53 V 0.222541 -0.228577 54 V 0.226303 -0.190810 55 V 0.228732 -0.122986 56 V 0.233969 -0.106299 57 V 0.266743 -0.032244 Total kinetic energy from orbitals=-3.440773418507D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|HA3915|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,-2.6673649126,0.010486439,0.1511 939236|C,-1.5952198837,0.895141176,0.0513064972|C,-0.317363902,0.53406 50148,0.5143260889|C,-0.1194367231,-0.7362910133,1.0805374808|C,-1.209 3844859,-1.6238582731,1.1755436472|C,-2.4720464001,-1.2556465736,0.715 5779932|H,0.4973581576,2.5410857664,0.7432824663|H,-3.6517791747,0.301 4442546,-0.2101817701|H,-1.7500572505,1.8780330611,-0.3933560795|C,0.7 795924007,1.5484609101,0.3314478192|C,1.1960281772,-1.1890010699,1.615 3446525|H,-1.0633038879,-2.6110047705,1.6111546593|H,-3.305329815,-1.9 52147051,0.7930578793|H,1.3392723532,-2.2749695559,1.447475327|S,2.620 2265302,-0.2979641398,0.9077163907|O,2.7200096765,-0.6735859202,-0.503 7857601|O,1.9833034639,1.2588782517,1.0413022752|H,1.2231737393,-1.039 5505048,2.7144788964|H,1.0360397771,1.6553801783,-0.7452193872||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.785e-009|RMSF=2.145e -005|Dipole=-0.5964973,-0.0784153,1.091808|PG=C01 [X(C8H8O2S1)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:15:30 2018. 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:\TSLAB\exercise\3\DA ENDO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6673649126,0.010486439,0.1511939236 C,0,-1.5952198837,0.895141176,0.0513064972 C,0,-0.317363902,0.5340650148,0.5143260889 C,0,-0.1194367231,-0.7362910133,1.0805374808 C,0,-1.2093844859,-1.6238582731,1.1755436472 C,0,-2.4720464001,-1.2556465736,0.7155779932 H,0,0.4973581576,2.5410857664,0.7432824663 H,0,-3.6517791747,0.3014442546,-0.2101817701 H,0,-1.7500572505,1.8780330611,-0.3933560795 C,0,0.7795924007,1.5484609101,0.3314478192 C,0,1.1960281772,-1.1890010699,1.6153446525 H,0,-1.0633038879,-2.6110047705,1.6111546593 H,0,-3.305329815,-1.952147051,0.7930578793 H,0,1.3392723532,-2.2749695559,1.447475327 S,0,2.6202265302,-0.2979641398,0.9077163907 O,0,2.7200096765,-0.6735859202,-0.5037857601 O,0,1.9833034639,1.2588782517,1.0413022752 H,0,1.2231737393,-1.0395505048,2.7144788964 H,0,1.0360397771,1.6553801783,-0.7452193872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1082 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8229 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6874 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7156 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1591 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1251 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8295 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5015 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6689 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5313 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6901 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7582 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.201 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9316 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8575 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8197 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6271 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.553 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9026 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0313 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.066 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8329 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 114.6766 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.5188 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 102.1903 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 109.3644 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.855 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.94 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.6904 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.6411 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.6154 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 106.1939 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.4324 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.5836 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 97.2009 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.802 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 117.7885 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1851 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6862 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9681 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1606 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.088 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7913 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9349 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0556 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2074 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6266 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6637 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2445 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1318 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9589 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.4329 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7399 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.4729 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 168.2207 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -69.6226 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -129.1815 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -13.4337 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 108.7229 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0377 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8643 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.9243 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.249 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -145.8896 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -23.1282 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 97.1337 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 35.2684 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 158.0298 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -81.7083 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0153 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.864 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.842 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0372 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 48.5907 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 169.7871 calculate D2E/DX2 analytically ! ! D39 D(19,10,17,15) -75.0003 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -67.8417 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) 45.6265 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 56.1877 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 169.6559 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) 170.6579 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -75.8739 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -61.028 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) 50.6338 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 -2.667365 0.010486 0.151194 2 6 0 -1.595220 0.895141 0.051306 3 6 0 -0.317364 0.534065 0.514326 4 6 0 -0.119437 -0.736291 1.080537 5 6 0 -1.209384 -1.623858 1.175544 6 6 0 -2.472046 -1.255647 0.715578 7 1 0 0.497358 2.541086 0.743282 8 1 0 -3.651779 0.301444 -0.210182 9 1 0 -1.750057 1.878033 -0.393356 10 6 0 0.779592 1.548461 0.331448 11 6 0 1.196028 -1.189001 1.615345 12 1 0 -1.063304 -2.611005 1.611155 13 1 0 -3.305330 -1.952147 0.793058 14 1 0 1.339272 -2.274970 1.447475 15 16 0 2.620227 -0.297964 0.907716 16 8 0 2.720010 -0.673586 -0.503786 17 8 0 1.983303 1.258878 1.041302 18 1 0 1.223174 -1.039551 2.714479 19 1 0 1.036040 1.655380 -0.745219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393588 0.000000 3 C 2.434852 1.406300 0.000000 4 C 2.813058 2.428749 1.404840 0.000000 5 C 2.417867 2.785343 2.426838 1.408825 0.000000 6 C 1.399918 2.415775 2.808243 2.436739 1.393364 7 H 4.095116 2.750790 2.178147 3.351921 4.521789 8 H 1.088265 2.156453 3.420139 3.901320 3.404749 9 H 2.150748 1.089851 2.163966 3.415549 3.875180 10 C 3.778806 2.478919 1.505243 2.566998 3.838246 11 C 4.302129 3.818498 2.543925 1.490441 2.483654 12 H 3.402457 3.874161 3.413345 2.164946 1.088832 13 H 2.161231 3.403193 3.897035 3.422114 2.155703 14 H 4.791325 4.539839 3.392033 2.151745 2.644531 15 S 5.350336 4.463959 3.078387 2.779884 4.061483 16 O 5.469987 4.624958 3.423538 3.252148 4.377591 17 O 4.896886 3.730714 2.469034 2.898923 4.303655 18 H 4.775908 4.333458 3.112908 2.136430 2.937189 19 H 4.150234 2.852358 2.162291 3.223136 4.414144 6 7 8 9 10 6 C 0.000000 7 H 4.820094 0.000000 8 H 2.161789 4.810450 0.000000 9 H 3.401610 2.604316 2.477041 0.000000 10 C 4.310885 1.111111 4.635242 2.651997 0.000000 11 C 3.777406 3.893864 5.390288 4.703296 3.052132 12 H 2.150258 5.452789 4.301143 4.963986 4.725999 13 H 1.088796 5.886600 2.491022 4.300783 5.399438 14 H 4.012586 4.939544 5.856307 5.493637 4.022111 15 S 5.185105 3.548776 6.398988 5.052438 2.670076 16 O 5.364987 4.102374 6.452641 5.148248 3.065995 17 O 5.126312 1.985171 5.851243 4.047169 1.427120 18 H 4.206775 4.151311 5.840982 5.197214 3.545900 19 H 4.786927 1.813916 4.908671 2.817041 1.111939 11 12 13 14 15 11 C 0.000000 12 H 2.669587 0.000000 13 H 4.639049 2.475895 0.000000 14 H 1.108164 2.431478 4.701575 0.000000 15 S 1.822917 4.406062 6.153185 2.416761 0.000000 16 O 2.660618 4.747634 6.294540 2.877201 1.464031 17 O 2.634661 4.958079 6.192088 3.614946 1.687387 18 H 1.109580 2.985762 5.003203 1.773425 2.401270 19 H 3.699779 5.306768 5.850473 4.510821 3.009551 16 17 18 19 16 O 0.000000 17 O 2.581560 0.000000 18 H 3.568147 2.942803 0.000000 19 H 2.884116 2.060627 4.389440 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 3.059434 0.528669 0.272479 2 6 0 1.917703 1.319810 0.160086 3 6 0 0.662669 0.741162 -0.100175 4 6 0 0.559166 -0.652440 -0.244182 5 6 0 1.719028 -1.443539 -0.127256 6 6 0 2.958216 -0.860172 0.128790 7 1 0 -0.330827 2.516214 -0.878943 8 1 0 4.025292 0.988019 0.473564 9 1 0 1.999677 2.400195 0.277670 10 6 0 -0.512552 1.678998 -0.171403 11 6 0 -0.727513 -1.342795 -0.542977 12 1 0 1.646422 -2.524548 -0.235429 13 1 0 3.846367 -1.483492 0.218990 14 1 0 -0.770171 -2.332931 -0.047158 15 16 0 -2.201719 -0.385816 -0.059309 16 8 0 -2.225016 -0.318280 1.402978 17 8 0 -1.707566 1.098238 -0.692296 18 1 0 -0.801277 -1.538914 -1.632594 19 1 0 -0.744238 2.090674 0.835203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487777 0.7369348 0.6156338 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.781492252312 0.999040362101 0.514911319250 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 3.623933148976 2.494080376743 0.302518302932 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 1.252263729853 1.400592420349 -0.189303206439 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 1.056671542855 -1.232932111557 -0.461436209612 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 3.248491866019 -2.727892991268 -0.240478987653 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 5.590217560513 -1.625489138748 0.243378557043 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 -0.625171705477 4.754955302794 -1.660961924836 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 7.606700415154 1.867086007095 0.894906660415 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 3.778842140576 4.535710670961 0.524720085953 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 -0.968583033519 3.172846971138 -0.323903787198 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 -1.374800393019 -2.537513940743 -1.026078051630 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 3.111286034917 -4.770704904072 -0.444897142486 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 7.268580799724 -2.803393641679 0.413831292191 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 -1.455412091883 -4.408600340631 -0.089114914741 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 -4.160645015246 -0.729085899998 -0.112077283422 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 -4.204670260826 -0.601461968733 2.651244431631 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 -3.226832697206 2.075368942359 -1.308250007985 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 -1.514194908789 -2.908126895883 -3.085154920640 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 -1.406406819964 3.950800724292 1.578304389561 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 343.1230300483 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:\TSLAB\exercise\3\DA ENDO 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) = -0.780081951315E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 1 1 C 1S 0.02334 0.33003 -0.15135 -0.27939 0.21824 2 1PX -0.01520 -0.11703 0.02937 0.05482 0.04728 3 1PY -0.00478 -0.05082 0.03495 -0.03728 -0.14180 4 1PZ -0.00273 -0.02398 0.00791 0.00547 -0.00565 5 2 C 1S 0.04281 0.35051 -0.06845 -0.31487 -0.17520 6 1PX -0.02223 -0.02264 -0.05804 -0.03069 0.18253 7 1PY -0.01753 -0.12442 0.04705 0.02036 -0.03976 8 1PZ -0.00427 -0.01583 -0.00583 -0.00339 0.02529 9 3 C 1S 0.13481 0.37695 0.08389 -0.08720 -0.40045 10 1PX -0.04686 0.08876 -0.12517 -0.08307 0.03694 11 1PY -0.02768 -0.06022 0.06365 -0.18455 -0.07268 12 1PZ -0.00421 0.00775 -0.01767 -0.03347 -0.00506 13 4 C 1S 0.15954 0.36005 -0.04329 0.37756 -0.14117 14 1PX -0.05298 0.10719 -0.06751 -0.08009 0.09555 15 1PY 0.01736 0.05702 0.05008 -0.14395 -0.13093 16 1PZ 0.00123 0.01813 -0.01157 -0.03325 0.00312 17 5 C 1S 0.05640 0.33992 -0.14654 0.22395 0.23058 18 1PX -0.02785 0.00074 -0.02542 -0.14498 0.14622 19 1PY 0.02136 0.12817 -0.03649 -0.00816 0.01163 20 1PZ -0.00119 0.01071 -0.00840 -0.02596 0.02454 21 6 C 1S 0.02551 0.32917 -0.16871 -0.08303 0.39496 22 1PX -0.01645 -0.10608 0.03763 -0.05664 -0.02482 23 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01221 24 1PZ -0.00192 -0.01118 0.00359 -0.01932 -0.00330 25 7 H 1S 0.04354 0.05947 0.13820 -0.08630 -0.11710 26 8 H 1S 0.00438 0.09409 -0.04932 -0.11146 0.08986 27 9 H 1S 0.01293 0.10545 -0.00932 -0.13635 -0.09344 28 10 C 1S 0.15984 0.14886 0.36710 -0.17340 -0.25611 29 1PX -0.05354 0.05722 -0.13872 -0.00999 -0.20524 30 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00152 31 1PZ -0.00714 -0.00310 -0.06325 -0.00165 -0.04569 32 11 C 1S 0.22079 0.08677 -0.01504 0.45338 -0.10459 33 1PX -0.04334 0.08734 0.00320 0.09113 -0.03331 34 1PY 0.07362 0.02217 0.02647 0.01804 -0.02466 35 1PZ 0.04481 -0.00093 -0.02279 0.00230 -0.01043 36 12 H 1S 0.01987 0.09968 -0.04913 0.11596 0.09270 37 13 H 1S 0.00509 0.09404 -0.05570 -0.03070 0.16653 38 14 H 1S 0.08061 0.03206 -0.02512 0.19625 -0.03726 39 15 S 1S 0.57488 -0.13891 -0.09921 0.05085 0.06383 40 1PX 0.13587 0.02080 0.06346 0.10844 -0.00649 41 1PY 0.07379 -0.00683 0.12798 -0.07543 0.11855 42 1PZ 0.20556 -0.10462 -0.20842 -0.14425 -0.06387 43 1D 0 0.05185 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 -0.01469 0.00181 -0.00190 -0.00672 -0.00254 45 1D-1 -0.00293 0.00010 -0.01010 -0.00019 -0.01586 46 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01815 47 1D-2 0.00048 0.00047 0.01509 -0.01484 0.01172 48 16 O 1S 0.47686 -0.21009 -0.35819 -0.24807 -0.06449 49 1PX 0.03149 0.00184 0.00815 0.01973 -0.00556 50 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 51 1PZ -0.27572 0.09665 0.13306 0.05799 0.00455 52 17 O 1S 0.31772 0.03100 0.63197 -0.07065 0.41983 53 1PX 0.04867 0.05268 0.17325 -0.04223 -0.06529 54 1PY -0.10234 0.02505 0.02522 -0.06978 -0.07055 55 1PZ 0.11095 -0.00212 0.09462 -0.03230 0.02652 56 18 H 1S 0.07418 0.03833 0.00240 0.19829 -0.03806 57 19 H 1S 0.06372 0.05318 0.13146 -0.08098 -0.11101 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 C 1S -0.30397 0.20397 -0.19998 -0.18955 -0.19936 2 1PX 0.04542 0.12798 0.01361 -0.14634 -0.07437 3 1PY -0.14221 -0.12143 -0.18580 0.18241 -0.14810 4 1PZ -0.00553 0.00974 -0.01330 -0.00666 -0.03115 5 2 C 1S -0.30932 -0.14321 -0.11103 0.32576 0.10957 6 1PX -0.13412 0.09439 -0.22512 -0.03825 -0.24275 7 1PY 0.01746 0.04457 -0.01654 0.17713 0.00782 8 1PZ -0.01982 0.02020 -0.03313 0.01077 -0.05333 9 3 C 1S 0.03931 -0.16126 0.23352 -0.15101 0.17308 10 1PX -0.12420 -0.18614 -0.04462 0.16047 0.14670 11 1PY -0.01205 0.16719 0.06154 0.30388 0.07639 12 1PZ -0.02035 -0.01278 0.01564 0.05692 -0.00941 13 4 C 1S 0.09528 -0.20253 -0.15159 -0.24703 -0.13560 14 1PX 0.15678 -0.17949 0.01733 0.10861 -0.12456 15 1PY -0.02403 -0.10230 0.20919 -0.26026 0.11072 16 1PZ 0.02589 -0.03975 0.03570 -0.00278 -0.04632 17 5 C 1S 0.35181 -0.09067 -0.01113 0.33025 -0.15382 18 1PX 0.04394 0.14608 0.23186 0.05530 0.21923 19 1PY 0.00384 -0.06533 0.01937 -0.17907 -0.00439 20 1PZ 0.00775 0.01799 0.04308 -0.00655 0.02359 21 6 C 1S 0.15417 0.27748 0.24151 -0.07824 0.20995 22 1PX -0.10782 0.12865 0.00816 -0.17035 0.08507 23 1PY -0.17453 0.04811 -0.11571 -0.22938 -0.11943 24 1PZ -0.03362 0.02527 -0.00837 -0.04842 -0.00199 25 7 H 1S 0.12791 0.19480 -0.03874 0.07554 -0.08695 26 8 H 1S -0.14869 0.12890 -0.12965 -0.11674 -0.17515 27 9 H 1S -0.13637 -0.03100 -0.07234 0.25042 0.03919 28 10 C 1S 0.26716 0.36162 0.00278 0.05395 -0.19461 29 1PX -0.02467 0.00771 0.20661 0.02026 0.03701 30 1PY 0.02919 0.09683 -0.06647 0.12565 -0.10107 31 1PZ -0.01283 0.00908 0.09362 0.02365 -0.12224 32 11 C 1S -0.26763 0.31431 -0.13773 0.06768 0.23355 33 1PX 0.10369 -0.08408 -0.19903 -0.10282 -0.03272 34 1PY -0.01931 -0.06456 0.11164 -0.13229 -0.14147 35 1PZ 0.02037 -0.02003 0.01180 -0.01810 -0.11062 36 12 H 1S 0.15438 -0.00735 -0.02917 0.25348 -0.07620 37 13 H 1S 0.07440 0.17058 0.15001 -0.04161 0.18232 38 14 H 1S -0.10371 0.16856 -0.11292 0.09994 0.15517 39 15 S 1S -0.23117 0.01714 0.36662 0.12659 -0.27003 40 1PX -0.10939 0.07920 0.05869 -0.00424 0.01588 41 1PY 0.01015 -0.18422 0.05591 -0.02316 -0.07838 42 1PZ 0.17819 -0.00175 -0.13375 -0.03988 -0.01462 43 1D 0 0.03622 -0.00862 -0.02630 -0.00559 0.00674 44 1D+1 0.01157 -0.00262 -0.00681 -0.00199 -0.00783 45 1D-1 0.01087 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 0.01017 -0.02357 0.00515 -0.00659 -0.01475 48 16 O 1S 0.29074 -0.06049 -0.34086 -0.09742 0.30248 49 1PX -0.02055 0.02327 0.01833 -0.00440 -0.00851 50 1PY 0.00572 -0.03951 0.01435 -0.01010 -0.03446 51 1PZ -0.00463 0.00243 -0.09485 -0.03717 0.17970 52 17 O 1S -0.05568 -0.26173 -0.17256 0.02041 0.22708 53 1PX 0.13409 0.17676 -0.12971 -0.05777 -0.00491 54 1PY 0.18881 0.14538 -0.27954 -0.01299 0.07394 55 1PZ 0.02173 0.01933 0.03771 0.00465 -0.16494 56 18 H 1S -0.13194 0.16036 -0.07211 0.05891 0.19159 57 19 H 1S 0.11729 0.17860 0.01143 0.06194 -0.18261 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05379 -0.01529 -0.08271 -0.14398 0.08702 2 1PX -0.27346 0.04998 -0.25861 0.06008 0.13654 3 1PY -0.09293 0.24805 0.06075 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76795 42 1PZ 0.00000 0.78724 43 1D 0 0.00000 0.00000 0.08239 44 1D+1 0.00000 0.00000 0.00000 0.10889 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 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 0.02246 47 1D-2 0.00000 0.03927 48 16 O 1S 0.00000 0.00000 1.88527 49 1PX 0.00000 0.00000 0.00000 1.77378 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 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 1.32686 52 17 O 1S 0.00000 1.86815 53 1PX 0.00000 0.00000 1.47891 54 1PY 0.00000 0.00000 0.00000 1.52059 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70459 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 0.80516 57 19 H 1S 0.00000 0.85290 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04546 3 1PY 0.99290 4 1PZ 1.01527 5 2 C 1S 1.10519 6 1PX 0.97016 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97857 11 1PY 0.98096 12 1PZ 1.03065 13 4 C 1S 1.07825 14 1PX 0.91970 15 1PY 0.93782 16 1PZ 0.96116 17 5 C 1S 1.10919 18 1PX 0.98329 19 1PY 1.07185 20 1PZ 1.03697 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.84477 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82949 30 1PY 0.99117 31 1PZ 1.10135 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16917 35 1PZ 1.19150 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80710 39 15 S 1S 1.83091 40 1PX 1.04363 41 1PY 0.76795 42 1PZ 0.78724 43 1D 0 0.08239 44 1D+1 0.10889 45 1D-1 0.10136 46 1D+2 0.02246 47 1D-2 0.03927 48 16 O 1S 1.88527 49 1PX 1.77378 50 1PY 1.70569 51 1PZ 1.32686 52 17 O 1S 1.86815 53 1PX 1.47891 54 1PY 1.52059 55 1PZ 1.70459 56 18 H 1S 0.80516 57 19 H 1S 0.85290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119028 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 0.844767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852358 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019464 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847933 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807099 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691592 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805161 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 0.852901 Mulliken charges: 1 1 C -0.158016 2 C -0.142159 3 C -0.092778 4 C 0.103077 5 C -0.201285 6 C -0.119028 7 H 0.155233 8 H 0.149183 9 H 0.147642 10 C -0.019464 11 C -0.606979 12 H 0.152067 13 H 0.145595 14 H 0.192901 15 S 1.215898 16 O -0.691592 17 O -0.572234 18 H 0.194839 19 H 0.147099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008833 2 C 0.005483 3 C -0.092778 4 C 0.103077 5 C -0.049218 6 C 0.026568 10 C 0.282868 11 C -0.219239 15 S 1.215898 16 O -0.691592 17 O -0.572234 APT charges: 1 1 C -0.241851 2 C -0.124418 3 C -0.109761 4 C 0.192393 5 C -0.242767 6 C -0.133461 7 H 0.131741 8 H 0.188374 9 H 0.170477 10 C 0.083826 11 C -0.813853 12 H 0.178508 13 H 0.180702 14 H 0.217867 15 S 1.564291 16 O -0.775164 17 O -0.781083 18 H 0.200802 19 H 0.113390 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053477 2 C 0.046060 3 C -0.109761 4 C 0.192393 5 C -0.064259 6 C 0.047241 10 C 0.328957 11 C -0.395184 15 S 1.564291 16 O -0.775164 17 O -0.781083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4420 Y= -0.9255 Z= -2.6653 Tot= 3.1685 N-N= 3.431230300483D+02 E-N=-6.145770179620D+02 KE=-3.440773418515D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164580 -0.938732 2 O -1.103571 -1.088989 3 O -1.065827 -0.917315 4 O -1.003191 -0.996261 5 O -0.980786 -0.942769 6 O -0.920397 -0.884431 7 O -0.861077 -0.837737 8 O -0.810163 -0.726951 9 O -0.785167 -0.775381 10 O -0.706035 -0.673631 11 O -0.649439 -0.581841 12 O -0.616405 -0.549622 13 O -0.590190 -0.545588 14 O -0.587721 -0.554504 15 O -0.572354 -0.572017 16 O -0.545472 -0.494916 17 O -0.535343 -0.463332 18 O -0.526529 -0.505359 19 O -0.515152 -0.451725 20 O -0.487801 -0.437033 21 O -0.474580 -0.430460 22 O -0.468029 -0.415066 23 O -0.450898 -0.407576 24 O -0.445702 -0.378369 25 O -0.409660 -0.292050 26 O -0.396672 -0.290044 27 O -0.359013 -0.392930 28 O -0.348010 -0.387052 29 O -0.328897 -0.272185 30 V 0.004051 -0.286042 31 V 0.005500 -0.279958 32 V 0.010263 -0.112228 33 V 0.026754 -0.144382 34 V 0.049452 -0.127079 35 V 0.090080 -0.244030 36 V 0.111619 -0.130442 37 V 0.123304 -0.211525 38 V 0.137216 -0.203387 39 V 0.161651 -0.226204 40 V 0.170560 -0.208455 41 V 0.174441 -0.172393 42 V 0.178262 -0.223357 43 V 0.180079 -0.226025 44 V 0.185534 -0.201728 45 V 0.192949 -0.249411 46 V 0.200423 -0.249355 47 V 0.202210 -0.236927 48 V 0.206758 -0.196424 49 V 0.209260 -0.238056 50 V 0.210854 -0.180657 51 V 0.216934 -0.144735 52 V 0.220324 -0.229984 53 V 0.222541 -0.228577 54 V 0.226303 -0.190810 55 V 0.228732 -0.122986 56 V 0.233969 -0.106299 57 V 0.266743 -0.032244 Total kinetic energy from orbitals=-3.440773418515D+01 Exact polarizability: 119.839 -0.605 102.522 1.176 0.691 50.100 Approx polarizability: 87.920 0.831 93.840 2.995 0.626 44.303 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 --- -0.4441 -0.0920 -0.0834 1.2608 1.4105 2.8369 Low frequencies --- 28.0170 97.2849 141.3992 Diagonal vibrational polarizability: 183.4544667 48.6923841 58.6650052 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 -- 28.0165 97.2849 141.3992 Red. masses -- 4.1166 5.3578 2.9729 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6976 9.0527 11.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 8 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 9 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 11 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 12 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.14 14 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 15 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 16 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 17 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 18 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 19 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.5644 254.8722 294.4002 Red. masses -- 3.1008 3.3824 7.3359 Frc consts -- 0.0930 0.1295 0.3746 IR Inten -- 5.3650 3.3174 19.5754 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 7 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 8 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 11 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 14 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 17 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 7 8 9 A A A Frequencies -- 338.9889 393.0310 410.1016 Red. masses -- 5.8858 9.0066 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3478 26.3295 12.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 2 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 3 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 4 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 5 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 6 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 7 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 8 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 9 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 6 0.07 -0.13 0.02 0.09 0.17 0.05 0.01 0.03 0.00 11 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 12 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 13 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 14 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 15 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 16 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 17 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 18 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0739 454.8351 568.7223 Red. masses -- 6.2564 2.6993 6.2565 Frc consts -- 0.7042 0.3290 1.1923 IR Inten -- 21.6938 1.4204 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 8 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.13 9 1 -0.05 0.07 0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 10 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 11 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 12 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 14 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 15 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 16 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 17 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 18 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 13 14 15 A A A Frequencies -- 613.8744 639.2013 663.1485 Red. masses -- 6.2112 3.4225 5.8173 Frc consts -- 1.3791 0.8239 1.5073 IR Inten -- 36.0335 26.3167 68.1786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 2 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 3 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 4 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 5 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 6 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 7 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 8 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 9 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 10 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 11 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 12 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 13 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 14 1 0.12 0.12 0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 15 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 16 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 17 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 18 1 0.05 0.07 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 19 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 16 17 18 A A A Frequencies -- 746.9842 792.7620 828.0637 Red. masses -- 4.9333 1.2668 4.6025 Frc consts -- 1.6218 0.4691 1.8594 IR Inten -- 22.7690 47.7781 13.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 18 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8640 873.4528 897.5139 Red. masses -- 1.9684 2.7176 1.4062 Frc consts -- 0.8475 1.2215 0.6674 IR Inten -- 41.3010 16.6395 10.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 8 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 0.05 0.02 -0.43 14 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 17 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 19 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 22 23 24 A A A Frequencies -- 943.8647 971.1816 984.4360 Red. masses -- 1.6088 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2858 8.7410 0.4739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 8 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 9 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 10 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 13 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 14 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 18 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 19 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0124 1070.2241 1092.8756 Red. masses -- 2.3495 5.3064 1.7027 Frc consts -- 1.5495 3.5810 1.1982 IR Inten -- 95.8946 124.1553 39.6231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 -0.05 0.00 2 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 -0.05 -0.02 -0.01 3 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 0.03 0.05 0.00 4 6 -0.06 0.07 0.09 0.11 -0.17 0.03 0.02 -0.04 0.07 5 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 -0.04 0.00 -0.03 6 6 -0.02 -0.07 0.00 0.05 0.18 0.02 0.01 0.05 0.01 7 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 -0.07 -0.04 -0.05 8 1 0.07 -0.09 0.00 -0.17 0.25 0.00 -0.07 0.11 0.00 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 0.13 -0.04 0.03 10 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 0.01 -0.01 0.01 11 6 0.00 0.01 -0.06 0.06 0.00 -0.03 0.01 0.01 -0.03 12 1 -0.13 -0.04 0.10 0.38 0.00 0.10 0.16 -0.03 0.10 13 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 -0.05 -0.03 0.00 14 1 0.58 0.05 0.08 -0.17 0.09 0.13 0.59 -0.01 0.02 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 -0.08 16 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 0.13 17 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 18 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 -0.71 -0.06 0.04 19 1 0.03 0.01 0.01 -0.06 0.06 -0.06 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.6026 1151.5059 1155.3785 Red. masses -- 5.7613 1.2210 1.3545 Frc consts -- 4.2171 0.9539 1.0653 IR Inten -- 37.0857 4.8305 4.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 -0.01 0.00 0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 4 6 -0.05 -0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 -0.02 0.11 0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.61 0.10 0.18 0.58 0.00 0.17 0.15 0.01 0.04 8 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 -0.15 0.52 0.02 9 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 10 6 0.33 0.26 0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 14 1 0.03 0.10 0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 19 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.4979 1204.4393 1234.9994 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2185 39.4252 44.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 1 -0.28 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7012 1245.3280 1275.7760 Red. masses -- 1.1665 1.2191 1.4378 Frc consts -- 1.0614 1.1139 1.3788 IR Inten -- 19.1293 4.1082 45.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 4 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 5 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 6 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 7 1 -0.27 0.31 0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 8 1 0.04 -0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 0.31 0.00 0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 14 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 19 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1418 1304.3082 1347.7536 Red. masses -- 2.0723 1.3130 4.2123 Frc consts -- 2.0071 1.3161 4.5081 IR Inten -- 32.7308 16.5445 1.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 8 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 15 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8874 1535.4482 1645.0240 Red. masses -- 4.6874 4.9085 10.4017 Frc consts -- 6.0321 6.8181 16.5843 IR Inten -- 18.4555 35.5850 0.9566 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.18 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 8 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.03 -0.14 -0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 10 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 13 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 14 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 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 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 19 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 43 44 45 A A A Frequencies -- 1647.5757 2647.8796 2663.4985 Red. masses -- 10.6792 1.0840 1.0861 Frc consts -- 17.0798 4.4780 4.5396 IR Inten -- 16.6935 51.2383 102.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 -0.02 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 8 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 11 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 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 0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.5625 2732.1013 2747.7421 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5777 102.8449 26.3660 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 0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -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 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4754 2757.7619 2767.2897 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0415 205.8666 130.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 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 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 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 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - 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 -- 839.891992448.983512931.51721 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14878 0.73693 0.61563 Zero-point vibrational energy 355783.9 (Joules/Mol) 85.03440 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.31 139.97 203.44 324.54 366.70 (Kelvin) 423.58 487.73 565.48 590.04 628.85 654.41 818.26 883.23 919.67 954.12 1074.74 1140.61 1191.40 1229.96 1256.70 1291.32 1358.01 1397.31 1416.38 1522.24 1539.81 1572.40 1603.66 1656.76 1662.33 1672.57 1732.92 1776.89 1787.97 1791.75 1835.55 1844.71 1876.61 1939.11 2126.35 2209.16 2366.82 2370.49 3809.70 3832.18 3901.33 3930.88 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099711 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.884 Vibration 1 0.593 1.984 5.965 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136797D-45 -45.863923 -105.605584 Total V=0 0.292854D+17 16.466651 37.915866 Vib (Bot) 0.181788D-59 -59.740434 -137.557433 Vib (Bot) 1 0.739090D+01 0.868697 2.000250 Vib (Bot) 2 0.211065D+01 0.324416 0.746994 Vib (Bot) 3 0.143748D+01 0.157602 0.362892 Vib (Bot) 4 0.874860D+00 -0.058061 -0.133691 Vib (Bot) 5 0.763981D+00 -0.116917 -0.269212 Vib (Bot) 6 0.648002D+00 -0.188424 -0.433862 Vib (Bot) 7 0.548111D+00 -0.261131 -0.601277 Vib (Bot) 8 0.455793D+00 -0.341232 -0.785717 Vib (Bot) 9 0.431378D+00 -0.365142 -0.840771 Vib (Bot) 10 0.396439D+00 -0.401824 -0.925234 Vib (Bot) 11 0.375549D+00 -0.425334 -0.979368 Vib (Bot) 12 0.270958D+00 -0.567099 -1.305793 Vib (Bot) 13 0.239764D+00 -0.620215 -1.428098 Vib (V=0) 0.389170D+03 2.590140 5.964017 Vib (V=0) 1 0.790779D+01 0.898055 2.067849 Vib (V=0) 2 0.266906D+01 0.426359 0.981727 Vib (V=0) 3 0.202196D+01 0.305772 0.704066 Vib (V=0) 4 0.150766D+01 0.178304 0.410559 Vib (V=0) 5 0.141305D+01 0.150159 0.345753 Vib (V=0) 6 0.131848D+01 0.120073 0.276478 Vib (V=0) 7 0.124191D+01 0.094089 0.216648 Vib (V=0) 8 0.117657D+01 0.070618 0.162604 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113809D+01 0.056178 0.129355 Vib (V=0) 11 0.112533D+01 0.051280 0.118076 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879017D+06 5.943997 13.686560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025219 0.000051790 -0.000017688 2 6 -0.000049550 -0.000000495 -0.000006892 3 6 0.000024477 -0.000038792 0.000019388 4 6 0.000016294 0.000041660 -0.000021495 5 6 -0.000070257 -0.000011758 -0.000012795 6 6 0.000034905 -0.000035112 0.000029281 7 1 -0.000002994 -0.000016759 0.000000881 8 1 -0.000002077 -0.000006375 0.000006794 9 1 0.000007111 -0.000003725 0.000005904 10 6 -0.000008505 0.000028749 -0.000008711 11 6 -0.000005735 -0.000004495 0.000018637 12 1 0.000010321 -0.000002538 -0.000004640 13 1 -0.000005265 0.000003861 -0.000005831 14 1 0.000010722 0.000002625 -0.000001732 15 16 -0.000000076 0.000014882 -0.000022564 16 8 -0.000003500 0.000016327 0.000035129 17 8 0.000023649 -0.000031160 -0.000017298 18 1 -0.000002744 0.000005822 -0.000003882 19 1 -0.000001996 -0.000014506 0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070257 RMS 0.000021446 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038296 RMS 0.000010622 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25458 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40882 Eigenvalues --- 0.48194 0.49692 0.52484 0.53146 0.53978 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 68.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066646 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R2 2.64546 0.00003 0.00000 0.00019 0.00019 2.64565 R3 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65752 0.00002 0.00000 0.00017 0.00017 2.65769 R5 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R6 2.65476 -0.00003 0.00000 -0.00018 -0.00018 2.65458 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R9 2.81652 0.00002 0.00000 0.00000 0.00000 2.81652 R10 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R11 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R14 2.69687 0.00000 0.00000 0.00004 0.00004 2.69690 R15 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R16 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 R17 3.44481 0.00001 0.00000 0.00009 0.00009 3.44490 R18 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R19 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 R20 3.18870 -0.00003 0.00000 -0.00022 -0.00022 3.18848 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09717 0.00001 0.00000 0.00014 0.00014 2.09731 A3 2.09658 -0.00001 0.00000 -0.00016 -0.00016 2.09642 A4 2.10887 0.00000 0.00000 -0.00005 -0.00005 2.10883 A5 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A6 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03663 -0.00001 0.00000 -0.00012 -0.00012 2.03651 A9 2.15999 0.00000 0.00000 0.00008 0.00008 2.16006 A10 2.08045 -0.00001 0.00000 0.00000 0.00000 2.08045 A11 2.14556 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A12 2.05700 0.00001 0.00000 0.00007 0.00007 2.05707 A13 2.10870 0.00000 0.00000 -0.00003 -0.00003 2.10868 A14 2.08789 -0.00001 0.00000 -0.00014 -0.00014 2.08774 A15 2.08659 0.00001 0.00000 0.00017 0.00017 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A18 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.95185 -0.00001 0.00000 -0.00002 -0.00002 1.95183 A20 2.00148 0.00000 0.00000 0.00009 0.00009 2.00158 A21 1.92892 -0.00001 0.00000 -0.00017 -0.00017 1.92875 A22 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A23 1.90877 0.00001 0.00000 0.00020 0.00020 1.90897 A24 1.88243 0.00000 0.00000 -0.00009 -0.00009 1.88234 A25 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A26 1.98427 0.00000 0.00000 -0.00002 -0.00002 1.98425 A27 1.91360 0.00000 0.00000 -0.00012 -0.00012 1.91348 A28 1.89570 -0.00001 0.00000 -0.00011 -0.00011 1.89559 A29 1.85343 0.00000 0.00000 0.00008 0.00008 1.85352 A30 1.87505 0.00000 0.00000 -0.00002 -0.00002 1.87503 A31 1.87769 0.00000 0.00000 -0.00001 -0.00001 1.87767 A32 1.69648 0.00000 0.00000 0.00011 0.00011 1.69659 A33 1.91641 0.00000 0.00000 -0.00002 -0.00002 1.91639 A34 2.05580 0.00001 0.00000 0.00023 0.00023 2.05603 D1 -0.00323 0.00000 0.00000 -0.00017 -0.00017 -0.00340 D2 3.13612 0.00000 0.00000 -0.00016 -0.00016 3.13596 D3 3.14104 0.00000 0.00000 -0.00018 -0.00018 3.14086 D4 -0.00280 0.00000 0.00000 -0.00016 -0.00016 -0.00297 D5 0.00154 0.00000 0.00000 0.00032 0.00032 0.00185 D6 -3.13795 0.00000 0.00000 0.00033 0.00033 -3.13762 D7 3.14046 0.00000 0.00000 0.00033 0.00033 3.14078 D8 0.00097 0.00000 0.00000 0.00034 0.00034 0.00131 D9 0.00362 0.00000 0.00000 -0.00032 -0.00032 0.00330 D10 3.11762 0.00000 0.00000 -0.00048 -0.00048 3.11714 D11 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D12 -0.02172 0.00000 0.00000 -0.00050 -0.00050 -0.02222 D13 -0.00230 0.00001 0.00000 0.00066 0.00066 -0.00164 D14 -3.12342 0.00001 0.00000 0.00102 0.00102 -3.12240 D15 -3.11424 0.00001 0.00000 0.00084 0.00084 -3.11340 D16 0.04782 0.00001 0.00000 0.00120 0.00120 0.04902 D17 0.91583 0.00000 0.00000 -0.00026 -0.00026 0.91557 D18 2.93601 0.00000 0.00000 -0.00020 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:15:34 2018.