Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16712. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product op t and freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99819 -1.05599 -0.16209 C -1.7101 -1.55635 0.03614 C -0.63457 -0.67663 0.24088 C -0.86581 0.71341 0.23127 C -2.16025 1.20725 0.02875 C -3.22585 0.32478 -0.16169 H -3.82898 -1.74326 -0.31715 H -1.54179 -2.63157 0.03766 H -2.33729 2.28215 0.01619 H -4.23196 0.71106 -0.31474 O 3.15644 -0.24161 0.46442 C 0.30506 1.64247 0.38395 H 0.08028 2.68667 0.08673 H 0.7177 1.6409 1.4109 C 0.73128 -1.19724 0.48958 H 0.97297 -1.14742 1.57387 H 0.8348 -2.26666 0.22895 S 2.01544 -0.27014 -0.45227 O 1.32441 1.25996 -0.54725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,15) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,12) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,18) 1.4639 estimate D2E/DX2 ! ! R14 R(12,13) 1.1087 estimate D2E/DX2 ! ! R15 R(12,14) 1.1068 estimate D2E/DX2 ! ! R16 R(12,19) 1.4327 estimate D2E/DX2 ! ! R17 R(15,16) 1.112 estimate D2E/DX2 ! ! R18 R(15,17) 1.1056 estimate D2E/DX2 ! ! R19 R(15,18) 1.8427 estimate D2E/DX2 ! ! R20 R(18,19) 1.6816 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1839 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0127 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4194 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.66 estimate D2E/DX2 ! ! A9 A(4,3,15) 119.9118 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,12) 118.7758 estimate D2E/DX2 ! ! A12 A(5,4,12) 121.1349 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1481 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9932 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0109 estimate D2E/DX2 ! ! A19 A(4,12,13) 113.3999 estimate D2E/DX2 ! ! A20 A(4,12,14) 112.5795 estimate D2E/DX2 ! ! A21 A(4,12,19) 108.8648 estimate D2E/DX2 ! ! A22 A(13,12,14) 109.006 estimate D2E/DX2 ! ! A23 A(13,12,19) 102.7952 estimate D2E/DX2 ! ! A24 A(14,12,19) 109.722 estimate D2E/DX2 ! ! A25 A(3,15,16) 110.3674 estimate D2E/DX2 ! ! A26 A(3,15,17) 112.7279 estimate D2E/DX2 ! ! A27 A(3,15,18) 112.3065 estimate D2E/DX2 ! ! A28 A(16,15,17) 104.6467 estimate D2E/DX2 ! ! A29 A(16,15,18) 108.9274 estimate D2E/DX2 ! ! A30 A(17,15,18) 107.5119 estimate D2E/DX2 ! ! A31 A(11,18,15) 103.4682 estimate D2E/DX2 ! ! A32 A(11,18,19) 109.7507 estimate D2E/DX2 ! ! A33 A(15,18,19) 101.5537 estimate D2E/DX2 ! ! A34 A(12,19,18) 119.9079 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1702 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8024 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.801 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4245 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.8857 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.6043 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0854 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6137 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 178.307 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.7548 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -1.3245 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4684 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -177.0157 estimate D2E/DX2 ! ! D15 D(15,3,4,5) -178.4605 estimate D2E/DX2 ! ! D16 D(15,3,4,12) 4.0554 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -101.3833 estimate D2E/DX2 ! ! D18 D(2,3,15,17) 15.2281 estimate D2E/DX2 ! ! D19 D(2,3,15,18) 136.8611 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 77.5321 estimate D2E/DX2 ! ! D21 D(4,3,15,17) -165.8565 estimate D2E/DX2 ! ! D22 D(4,3,15,18) -44.2235 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1213 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.6752 estimate D2E/DX2 ! ! D25 D(12,4,5,6) 177.5449 estimate D2E/DX2 ! ! D26 D(12,4,5,9) -2.2516 estimate D2E/DX2 ! ! D27 D(3,4,12,13) 163.9209 estimate D2E/DX2 ! ! D28 D(3,4,12,14) -71.7281 estimate D2E/DX2 ! ! D29 D(3,4,12,19) 50.1629 estimate D2E/DX2 ! ! D30 D(5,4,12,13) -13.5346 estimate D2E/DX2 ! ! D31 D(5,4,12,14) 110.8163 estimate D2E/DX2 ! ! D32 D(5,4,12,19) -127.2926 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5692 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.741 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.2276 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.4622 estimate D2E/DX2 ! ! D37 D(4,12,19,18) -60.9828 estimate D2E/DX2 ! ! D38 D(13,12,19,18) 178.4879 estimate D2E/DX2 ! ! D39 D(14,12,19,18) 62.6272 estimate D2E/DX2 ! ! D40 D(3,15,18,11) 143.988 estimate D2E/DX2 ! ! D41 D(3,15,18,19) 30.1827 estimate D2E/DX2 ! ! D42 D(16,15,18,11) 21.4148 estimate D2E/DX2 ! ! D43 D(16,15,18,19) -92.3905 estimate D2E/DX2 ! ! D44 D(17,15,18,11) -91.4463 estimate D2E/DX2 ! ! D45 D(17,15,18,19) 154.7483 estimate D2E/DX2 ! ! D46 D(11,18,19,12) -88.1637 estimate D2E/DX2 ! ! D47 D(15,18,19,12) 20.8614 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 -2.998191 -1.055988 -0.162089 2 6 0 -1.710100 -1.556352 0.036137 3 6 0 -0.634567 -0.676627 0.240880 4 6 0 -0.865812 0.713406 0.231270 5 6 0 -2.160245 1.207249 0.028746 6 6 0 -3.225846 0.324778 -0.161693 7 1 0 -3.828984 -1.743259 -0.317148 8 1 0 -1.541786 -2.631569 0.037655 9 1 0 -2.337292 2.282153 0.016185 10 1 0 -4.231955 0.711059 -0.314743 11 8 0 3.156439 -0.241610 0.464418 12 6 0 0.305057 1.642465 0.383946 13 1 0 0.080277 2.686668 0.086734 14 1 0 0.717695 1.640896 1.410895 15 6 0 0.731278 -1.197242 0.489584 16 1 0 0.972971 -1.147419 1.573871 17 1 0 0.834804 -2.266655 0.228945 18 16 0 2.015435 -0.270140 -0.452273 19 8 0 1.324410 1.259962 -0.547254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427554 1.404495 0.000000 4 C 2.798665 2.429547 1.409169 0.000000 5 C 2.420912 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807063 2.423884 1.396613 7 H 1.089313 2.156250 3.413708 3.887976 3.407320 8 H 2.154871 1.088312 2.164751 3.418082 3.888328 9 H 3.407602 3.889459 3.421131 2.161592 1.089460 10 H 2.160540 3.409402 3.895586 3.410140 2.157816 11 O 6.239807 5.059167 3.822425 4.140642 5.527760 12 C 4.300145 3.796612 2.506302 1.502463 2.528496 13 H 4.852458 4.605565 3.441877 2.193111 2.685513 14 H 4.853377 4.243412 2.927193 2.181570 3.221944 15 C 3.788610 2.508964 1.482709 2.503597 3.788780 16 H 4.334979 3.119411 2.140721 2.940471 4.212946 17 H 4.038623 2.649196 2.165036 3.431161 4.591123 18 S 5.083130 3.971460 2.769152 3.120285 4.455374 19 O 4.919030 4.180935 2.865157 2.387864 3.532333 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408194 2.479164 0.000000 9 H 2.156962 4.305833 4.977746 0.000000 10 H 1.088528 2.487181 4.305155 2.483465 0.000000 11 O 6.437886 7.187623 5.288416 6.062291 7.490196 12 C 3.808057 5.389337 4.668845 2.743439 4.684033 13 H 4.070711 5.921967 5.560319 2.452193 4.760206 14 H 4.444853 5.925447 5.024440 3.418972 5.323670 15 C 4.289468 4.663147 2.725501 4.663305 5.377940 16 H 4.775941 5.195166 3.299494 5.014598 5.840553 17 H 4.832908 4.724731 2.412039 5.549695 5.902069 18 S 5.282934 6.028729 4.297697 5.067532 6.325468 19 O 4.661336 5.969066 4.868389 3.843228 5.588251 11 12 13 14 15 11 O 0.000000 12 C 3.418566 0.000000 13 H 4.263828 1.108702 0.000000 14 H 3.222905 1.106751 1.803703 0.000000 15 C 2.606774 2.873458 3.958642 2.983961 0.000000 16 H 2.611304 3.105718 4.208171 2.804715 1.112014 17 H 3.089700 3.947895 5.012479 4.084076 1.105574 18 S 1.463908 2.698650 3.574644 2.967757 1.842735 19 O 2.575758 1.432663 1.996321 2.085081 2.732159 16 17 18 19 16 H 0.000000 17 H 1.755165 0.000000 18 S 2.441641 2.417441 0.000000 19 O 3.227718 3.644067 1.681591 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 -2.980840 -0.948039 -0.189266 2 6 0 -1.708868 -1.497517 -0.018979 3 6 0 -0.603041 -0.661658 0.207063 4 6 0 -0.787643 0.734791 0.247197 5 6 0 -2.066202 1.278115 0.072442 6 6 0 -3.162094 0.438687 -0.139481 7 1 0 -3.835270 -1.601524 -0.361045 8 1 0 -1.576668 -2.577140 -0.055848 9 1 0 -2.207218 2.358099 0.098336 10 1 0 -4.155752 0.863274 -0.270865 11 8 0 3.201898 -0.360914 0.414246 12 6 0 0.414748 1.618562 0.422117 13 1 0 0.222986 2.679336 0.162875 14 1 0 0.834355 1.567675 1.444975 15 6 0 0.746318 -1.235698 0.426460 16 1 0 0.997207 -1.231558 1.509794 17 1 0 0.812108 -2.298282 0.128331 18 16 0 2.054124 -0.319701 -0.493466 19 8 0 1.414101 1.234899 -0.530048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186649 0.6905463 0.5684755 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.632970744885 -1.791534290278 -0.357660122966 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 -3.229291940380 -2.829896391922 -0.035864421055 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 -1.139582338236 -1.250352622286 0.391292241163 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 -1.488430046173 1.388553432235 0.467133830288 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 -3.904556804828 2.415286826384 0.136895686935 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 -5.975491351445 0.828998831028 -0.263580226215 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 -7.247610193678 -3.026441639615 -0.682275319415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.979471460024 -4.870089672606 -0.105536914837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.171037994079 4.456161371377 0.185828400509 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 H10 Shell 10 S 6 bf 28 - 28 -7.853233667782 1.631350786152 -0.511861470293 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 O11 Shell 11 SP 6 bf 29 - 32 6.050710973918 -0.682028391116 0.782812381829 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 C12 Shell 12 SP 6 bf 33 - 36 0.783760667000 3.058639618043 0.797686004807 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 H13 Shell 13 S 6 bf 37 - 37 0.421381754162 5.063211813972 0.307788579297 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 1.576702111846 2.962477118547 2.730606763674 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 C15 Shell 15 SP 6 bf 39 - 42 1.410336444887 -2.335130807388 0.805892181949 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 H16 Shell 16 S 6 bf 43 - 43 1.884448497460 -2.327306538140 2.853097624713 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 H17 Shell 17 S 6 bf 44 - 44 1.534660886074 -4.343123908531 0.242509521783 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 S18 Shell 18 SPD 6 bf 45 - 53 3.881732369125 -0.604147751463 -0.932516438895 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 O19 Shell 19 SP 6 bf 54 - 57 2.672263881631 2.333620530786 -1.001645533396 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 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 341.0667623202 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) = -0.788713942942E-01 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22922 -0.15383 0.35748 2 1PX 0.01766 0.09683 -0.04773 0.06046 0.04627 3 1PY 0.00772 0.06940 -0.04221 -0.11346 -0.02788 4 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00554 5 2 C 1S 0.06073 0.31983 -0.18967 0.18542 0.29811 6 1PX 0.02554 -0.00047 0.04192 0.16790 -0.10226 7 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 8 1PZ 0.00450 0.00712 0.00218 0.02796 -0.01730 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03683 10 1PX 0.04839 -0.09411 0.09509 0.10377 -0.07479 11 1PY 0.02251 0.06067 0.05189 -0.10687 -0.16874 12 1PZ 0.00185 -0.01199 0.01066 0.01592 -0.02847 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04568 -0.06100 0.15192 0.11128 -0.00367 15 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 16 1PZ -0.00255 -0.01724 0.00571 0.01740 -0.01844 17 5 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26226 18 1PX 0.02323 0.03696 0.06250 0.06751 -0.14749 19 1PY -0.01915 -0.11789 0.06661 0.03248 -0.03025 20 1PZ 0.00124 -0.00076 0.00871 0.01386 -0.02763 21 6 C 1S 0.02881 0.30162 -0.21276 -0.33313 0.10968 22 1PX 0.01752 0.11330 -0.04744 -0.04895 -0.05334 23 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 24 1PZ 0.00216 0.01492 -0.00568 -0.00780 -0.01728 25 7 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 26 8 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 27 9 H 1S 0.01416 0.09823 -0.02469 -0.12507 -0.12708 28 10 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04510 29 11 O 1S 0.47278 -0.25354 -0.32826 -0.18033 -0.13635 30 1PX -0.23053 0.09114 0.09274 0.02289 0.01861 31 1PY 0.01611 -0.00233 0.01628 -0.02173 0.02066 32 1PZ -0.14814 0.07374 0.08304 0.04212 0.01468 33 12 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26154 34 1PX 0.04324 -0.04694 0.10974 -0.03402 0.18840 35 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 36 1PZ -0.03865 -0.02783 -0.10838 0.04599 -0.06763 37 13 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 38 14 H 1S 0.06925 0.06544 0.13100 -0.02713 -0.11041 39 15 C 1S 0.23486 0.08871 -0.00197 0.43909 -0.02210 40 1PX 0.04807 -0.10045 -0.01276 -0.11234 0.00022 41 1PY 0.07128 0.02478 0.03134 0.01361 -0.02598 42 1PZ -0.03120 -0.00378 -0.00085 -0.01423 -0.01594 43 16 H 1S 0.09896 0.02961 -0.00320 0.17469 -0.01940 44 17 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 45 18 S 1S 0.57437 -0.15512 -0.07982 0.02131 0.06550 46 1PX 0.07170 -0.12565 -0.19021 -0.13913 -0.07445 47 1PY 0.05974 0.00895 0.12899 -0.10041 0.12318 48 1PZ 0.23091 -0.07334 -0.07936 0.00421 -0.04559 49 1D 0 -0.01033 -0.00219 -0.01193 -0.00179 -0.01380 50 1D+1 0.04492 -0.02887 -0.03580 -0.02806 -0.00938 51 1D-1 -0.00797 0.00336 0.00621 -0.00723 -0.00092 52 1D+2 0.02840 -0.01397 -0.02907 -0.00170 -0.02537 53 1D-2 -0.00980 0.00138 -0.01288 0.01702 -0.01399 54 19 O 1S 0.31774 0.08618 0.59062 -0.22819 0.42037 55 1PX -0.00153 -0.07642 -0.13972 0.01518 0.07409 56 1PY -0.12364 0.02166 -0.01135 -0.02587 -0.08723 57 1PZ 0.08768 0.03633 0.14008 -0.03895 -0.01483 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17380 0.28159 0.23897 -0.00888 -0.21957 2 1PX 0.10729 -0.14774 -0.04874 0.15951 0.08252 3 1PY -0.16598 0.07251 -0.05631 -0.24044 0.11953 4 1PZ 0.00813 -0.01866 -0.01235 0.01051 0.01784 5 2 C 1S 0.32158 -0.12992 -0.10621 0.29633 0.15558 6 1PX -0.07392 -0.14234 -0.21251 -0.10415 0.21885 7 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 8 1PZ -0.01013 -0.02393 -0.03725 -0.02996 0.02801 9 3 C 1S 0.03629 -0.19469 -0.09652 -0.27787 0.12585 10 1PX -0.16233 0.19861 0.00244 -0.06807 -0.12728 11 1PY -0.00940 -0.07080 0.26417 -0.21018 -0.11526 12 1PZ -0.02005 0.03665 -0.00779 -0.03372 -0.05081 13 4 C 1S 0.06082 -0.17408 0.25675 -0.08905 -0.17725 14 1PX 0.13282 0.18335 0.07189 -0.15284 0.13969 15 1PY 0.02580 0.13280 -0.01074 0.31351 -0.07144 16 1PZ 0.02316 0.04217 0.02150 -0.00814 0.04296 17 5 C 1S -0.28278 -0.14751 -0.15912 0.29612 -0.08838 18 1PX 0.13762 -0.12726 0.20074 0.07587 -0.25644 19 1PY 0.02518 0.02429 -0.04843 0.17451 -0.01267 20 1PZ 0.02250 -0.01733 0.03225 0.02048 -0.03238 21 6 C 1S -0.28152 0.25238 -0.13756 -0.21486 0.20194 22 1PX -0.03517 -0.12514 -0.02711 0.12414 -0.07232 23 1PY -0.14749 -0.12664 -0.21032 0.13569 0.16088 24 1PZ -0.01316 -0.02608 -0.01487 0.02624 -0.00025 25 7 H 1S 0.08577 0.16988 0.14991 0.00682 -0.18706 26 8 H 1S 0.14054 -0.03236 -0.09215 0.23355 0.07975 27 9 H 1S -0.12242 -0.04090 -0.11561 0.23103 -0.02775 28 10 H 1S -0.13981 0.15257 -0.09411 -0.13354 0.17223 29 11 O 1S 0.31525 -0.07374 -0.32435 -0.21795 -0.23228 30 1PX 0.00607 -0.01694 -0.07908 -0.06251 -0.10078 31 1PY 0.00098 -0.04314 0.02466 -0.01174 0.04706 32 1PZ -0.02634 0.02773 -0.04608 -0.02818 -0.09752 33 12 C 1S 0.31614 0.32926 -0.01612 0.07256 0.21352 34 1PX -0.00070 0.02272 -0.18230 -0.05140 0.05788 35 1PY 0.03982 0.06795 -0.11718 0.11138 0.06487 36 1PZ 0.00538 0.05846 0.09854 0.03177 0.19053 37 13 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 38 14 H 1S 0.13828 0.17869 0.00810 0.03657 0.21473 39 15 C 1S -0.28640 0.31238 -0.14564 0.07590 -0.24473 40 1PX -0.05555 0.08792 0.14102 0.16006 -0.04928 41 1PY -0.01419 -0.04060 0.14325 -0.10425 0.12486 42 1PZ 0.02117 0.02605 -0.06543 -0.03027 -0.12447 43 16 H 1S -0.11968 0.16412 -0.08370 0.03768 -0.18889 44 17 H 1S -0.12283 0.16056 -0.13168 0.10641 -0.16636 45 18 S 1S -0.20815 0.00454 0.34667 0.20732 0.26399 46 1PX 0.19769 -0.07303 -0.12414 -0.06902 -0.00261 47 1PY -0.02248 -0.17527 0.07641 -0.03444 0.07857 48 1PZ 0.02461 0.07026 -0.03675 -0.00273 -0.03212 49 1D 0 0.01542 0.01134 -0.01279 -0.00285 -0.00539 50 1D+1 0.03381 -0.02109 -0.01736 -0.01344 0.00242 51 1D-1 0.01241 -0.00376 -0.00400 -0.00722 0.01463 52 1D+2 0.02761 0.01450 -0.02148 -0.01443 -0.00335 53 1D-2 -0.00175 0.02551 -0.01194 0.00637 -0.00879 54 19 O 1S -0.08373 -0.24309 -0.18645 -0.04580 -0.21342 55 1PX -0.12540 -0.14192 0.11612 0.04448 0.06445 56 1PY 0.17185 0.11876 -0.27789 -0.04800 -0.13052 57 1PZ 0.09448 0.11668 -0.06992 -0.01423 0.10096 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S -0.04050 0.03241 -0.00469 0.16903 -0.07554 2 1PX 0.23238 0.07041 -0.19027 -0.19242 -0.17184 3 1PY 0.16725 0.12527 0.21915 -0.15780 -0.13103 4 1PZ 0.03850 0.05537 -0.03265 -0.04177 0.03286 5 2 C 1S -0.03356 -0.06299 -0.04001 -0.15562 0.03949 6 1PX -0.04289 -0.01428 0.28513 0.01587 0.05064 7 1PY 0.25687 0.15133 0.05913 0.20952 -0.18665 8 1PZ -0.00862 0.07692 0.01943 0.01006 0.10816 9 3 C 1S -0.06682 -0.02995 0.05289 0.24021 -0.00069 10 1PX -0.20283 -0.05700 -0.09553 0.11240 -0.14559 11 1PY 0.07409 -0.08349 -0.21911 -0.03943 0.14485 12 1PZ -0.06864 0.14521 -0.09189 0.00676 0.18159 13 4 C 1S -0.06810 -0.06450 0.06235 -0.17871 0.13573 14 1PX -0.18135 -0.15379 -0.10700 -0.11732 -0.11781 15 1PY -0.12232 0.03144 0.21153 -0.14942 -0.12631 16 1PZ -0.08366 0.16315 -0.06379 -0.02186 0.10425 17 5 C 1S -0.03858 0.00531 -0.09331 0.15712 -0.03795 18 1PX 0.02196 0.05174 0.26974 -0.03157 0.09107 19 1PY -0.25995 -0.11299 -0.00571 0.28852 -0.05113 20 1PZ -0.02917 0.08366 0.01465 0.00832 0.08679 21 6 C 1S -0.03843 -0.03726 0.04111 -0.18074 0.02874 22 1PX 0.26517 0.15830 -0.17705 0.04854 -0.25158 23 1PY -0.10418 -0.14066 -0.23739 -0.03070 0.11477 24 1PZ 0.02722 0.05746 -0.05484 0.00390 0.02311 25 7 H 1S -0.20695 -0.07683 0.01290 0.26178 0.10783 26 8 H 1S -0.18175 -0.13186 -0.03160 -0.22680 0.15308 27 9 H 1S -0.18614 -0.07277 -0.06733 0.28575 -0.06266 28 10 H 1S -0.20295 -0.15523 0.07097 -0.13242 0.20676 29 11 O 1S -0.18006 0.05429 -0.06898 -0.11647 -0.27324 30 1PX -0.13692 0.07109 -0.00745 -0.09304 -0.26039 31 1PY -0.11129 0.13844 -0.00763 0.01881 -0.02212 32 1PZ -0.05831 0.04910 -0.15398 -0.11973 -0.23407 33 12 C 1S 0.00199 0.08252 0.03514 -0.02652 -0.05990 34 1PX 0.21510 0.04223 -0.22893 0.20736 0.08363 35 1PY 0.12625 0.14226 0.26932 0.23073 0.03090 36 1PZ -0.12697 0.41097 -0.11751 0.02115 0.00697 37 13 H 1S 0.06494 0.06307 0.23329 0.11957 -0.02288 38 14 H 1S -0.02638 0.30172 -0.12076 0.04616 -0.00102 39 15 C 1S 0.01644 0.08220 -0.01189 -0.02108 -0.03933 40 1PX 0.26022 -0.05458 -0.08201 -0.21044 0.10965 41 1PY -0.06260 -0.11498 -0.21990 0.20522 -0.03516 42 1PZ -0.04477 0.25848 -0.16702 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0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02896 52 1D+2 0.00000 0.06668 53 1D-2 0.00000 0.00000 0.10860 54 19 O 1S 0.00000 0.00000 0.00000 1.86895 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59221 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50319 57 1PZ 0.00000 1.59780 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02330 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04103 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98388 21 6 C 1S 1.10544 22 1PX 1.05210 23 1PY 0.99097 24 1PZ 1.01858 25 7 H 1S 0.85399 26 8 H 1S 0.84607 27 9 H 1S 0.85088 28 10 H 1S 0.84898 29 11 O 1S 1.88471 30 1PX 1.46032 31 1PY 1.69504 32 1PZ 1.65954 33 12 C 1S 1.09755 34 1PX 0.88349 35 1PY 1.05143 36 1PZ 0.98555 37 13 H 1S 0.84572 38 14 H 1S 0.86360 39 15 C 1S 1.13508 40 1PX 1.09464 41 1PY 1.17681 42 1PZ 1.20487 43 16 H 1S 0.79209 44 17 H 1S 0.81069 45 18 S 1S 1.84000 46 1PX 0.75957 47 1PY 0.76050 48 1PZ 1.06314 49 1D 0 0.08267 50 1D+1 0.06927 51 1D-1 0.02896 52 1D+2 0.06668 53 1D-2 0.10860 54 19 O 1S 1.86895 55 1PX 1.59221 56 1PY 1.50319 57 1PZ 1.59780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907015 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699615 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.018027 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863601 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611402 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792092 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810689 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 19 O 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.562147 Mulliken charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092985 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.699615 12 C -0.018027 13 H 0.154281 14 H 0.136399 15 C -0.611402 16 H 0.207908 17 H 0.189311 18 S 1.220602 19 O -0.562147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052744 3 C 0.092985 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.699615 12 C 0.272653 15 C -0.214183 18 S 1.220602 19 O -0.562147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0870 Y= -0.8265 Z= -0.6328 Tot= 4.2175 N-N= 3.410667623202D+02 E-N=-6.103377541335D+02 KE=-3.436847847468D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159761 -0.937889 2 O -1.112293 -1.079596 3 O -1.071540 -0.938544 4 O -1.004083 -0.990071 5 O -0.982657 -0.936465 6 O -0.916753 -0.876759 7 O -0.870834 -0.846039 8 O -0.806704 -0.727209 9 O -0.787762 -0.760765 10 O -0.716875 -0.689344 11 O -0.653528 -0.585868 12 O -0.621493 -0.559813 13 O -0.610648 -0.550946 14 O -0.586608 -0.584596 15 O -0.563173 -0.500547 16 O -0.544524 -0.497311 17 O -0.535538 -0.492252 18 O -0.527466 -0.491692 19 O -0.518536 -0.446858 20 O -0.494398 -0.437370 21 O -0.476435 -0.434498 22 O -0.468014 -0.421071 23 O -0.456270 -0.360009 24 O -0.448989 -0.416120 25 O -0.406938 -0.292100 26 O -0.399257 -0.282679 27 O -0.366315 -0.388643 28 O -0.359073 -0.383915 29 O -0.326052 -0.275272 30 V -0.005193 -0.252431 31 V -0.002215 -0.275476 32 V 0.010354 -0.147058 33 V 0.030733 -0.158005 34 V 0.044785 -0.116270 35 V 0.083326 -0.234825 36 V 0.112775 -0.148424 37 V 0.123378 -0.197967 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164073 -0.217075 41 V 0.168723 -0.170914 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228182 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258035 48 V 0.204284 -0.250296 49 V 0.207757 -0.123941 50 V 0.209970 -0.213512 51 V 0.213682 -0.148753 52 V 0.215013 -0.226647 53 V 0.217785 -0.228647 54 V 0.221410 -0.192292 55 V 0.230004 -0.123154 56 V 0.234150 -0.106424 57 V 0.266204 -0.030337 Total kinetic energy from orbitals=-3.436847847468D+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 -0.000012426 0.000021746 0.000066559 2 6 -0.000049987 0.000017886 -0.000052272 3 6 -0.000000580 -0.000016525 -0.000086586 4 6 -0.000013030 -0.000008690 -0.000041994 5 6 0.000019088 -0.000011428 0.000078314 6 6 -0.000014579 0.000018272 0.000131782 7 1 0.000001354 0.000004026 0.000009350 8 1 -0.000007365 0.000006762 -0.000008997 9 1 0.000005412 -0.000005420 0.000010959 10 1 0.000014412 -0.000003672 0.000021530 11 8 -0.000231512 0.000128762 0.000185570 12 6 0.000015528 -0.000020869 -0.000098863 13 1 0.000001398 -0.000003887 -0.000010242 14 1 0.000002914 0.000001183 -0.000011532 15 6 0.000020831 -0.000081109 -0.000143249 16 1 -0.000010941 -0.000020207 -0.000056569 17 1 -0.000004224 0.000042034 -0.000017963 18 16 0.000260299 0.000007573 0.000170694 19 8 0.000003406 -0.000076439 -0.000146491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260299 RMS 0.000074814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320401 RMS 0.000099071 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 --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89988 RFO step: Lambda=-4.12850777D-05 EMin= 7.99353722D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01064247 RMS(Int)= 0.00007029 Iteration 2 RMS(Cart)= 0.00008571 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R14 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R15 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R16 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R17 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R18 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R19 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R20 3.17775 -0.00007 0.00000 -0.00047 -0.00047 3.17728 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10591 0.00020 0.00000 -0.00078 -0.00077 2.10515 A9 2.09286 -0.00018 0.00000 0.00122 0.00119 2.09405 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07303 0.00003 0.00000 0.00132 0.00129 2.07432 A12 2.11420 -0.00007 0.00000 -0.00132 -0.00130 2.11290 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A20 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A21 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A22 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A23 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A24 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A25 1.92627 -0.00018 0.00000 -0.00176 -0.00175 1.92453 A26 1.96747 0.00006 0.00000 0.00021 0.00021 1.96769 A27 1.96012 0.00022 0.00000 0.00345 0.00342 1.96354 A28 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 A29 1.90114 -0.00014 0.00000 -0.00203 -0.00202 1.89912 A30 1.87644 -0.00001 0.00000 0.00037 0.00039 1.87683 A31 1.80586 -0.00020 0.00000 -0.00148 -0.00147 1.80439 A32 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A33 1.77245 0.00009 0.00000 0.00074 0.00068 1.77313 A34 2.09279 -0.00024 0.00000 -0.00130 -0.00134 2.09145 D1 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D2 3.13814 -0.00005 0.00000 -0.00294 -0.00294 3.13521 D3 -3.13812 0.00006 0.00000 0.00286 0.00286 -3.13526 D4 -0.00294 -0.00003 0.00000 -0.00182 -0.00182 -0.00476 D5 0.00741 0.00004 0.00000 0.00188 0.00188 0.00929 D6 -3.13960 0.00001 0.00000 0.00067 0.00067 -3.13893 D7 -3.13469 0.00002 0.00000 0.00076 0.00076 -3.13392 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00104 D9 -0.01071 -0.00009 0.00000 -0.00423 -0.00423 -0.01494 D10 3.11204 -0.00019 0.00000 -0.01085 -0.01085 3.10119 D11 3.13731 0.00000 0.00000 0.00046 0.00046 3.13777 D12 -0.02312 -0.00010 0.00000 -0.00617 -0.00616 -0.02928 D13 0.00818 0.00006 0.00000 0.00314 0.00314 0.01132 D14 -3.08951 0.00002 0.00000 0.00115 0.00115 -3.08836 D15 -3.11472 0.00016 0.00000 0.00974 0.00974 -3.10499 D16 0.07078 0.00012 0.00000 0.00774 0.00775 0.07853 D17 -1.76947 0.00009 0.00000 0.01165 0.01165 -1.75782 D18 0.26578 0.00004 0.00000 0.00990 0.00991 0.27569 D19 2.38868 0.00024 0.00000 0.01312 0.01313 2.40181 D20 1.35319 -0.00001 0.00000 0.00497 0.00497 1.35816 D21 -2.89474 -0.00006 0.00000 0.00322 0.00323 -2.89151 D22 -0.77185 0.00014 0.00000 0.00644 0.00645 -0.76539 D23 0.00212 0.00002 0.00000 0.00045 0.00045 0.00256 D24 -3.13592 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D25 3.09874 0.00006 0.00000 0.00255 0.00255 3.10129 D26 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D27 2.86096 0.00001 0.00000 -0.00816 -0.00817 2.85279 D28 -1.25189 -0.00005 0.00000 -0.00895 -0.00895 -1.26084 D29 0.87551 -0.00012 0.00000 -0.00942 -0.00943 0.86608 D30 -0.23622 -0.00003 0.00000 -0.01022 -0.01022 -0.24644 D31 1.93411 -0.00009 0.00000 -0.01100 -0.01100 1.92311 D32 -2.22168 -0.00016 0.00000 -0.01148 -0.01148 -2.23316 D33 -0.00993 -0.00007 0.00000 -0.00297 -0.00297 -0.01291 D34 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D35 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12729 D36 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D37 -1.06435 0.00002 0.00000 -0.00586 -0.00585 -1.07020 D38 3.11520 -0.00005 0.00000 -0.00634 -0.00633 3.10887 D39 1.09305 0.00000 0.00000 -0.00583 -0.00583 1.08722 D40 2.51306 -0.00031 0.00000 -0.01952 -0.01952 2.49354 D41 0.52679 -0.00021 0.00000 -0.01704 -0.01705 0.50974 D42 0.37376 -0.00013 0.00000 -0.01816 -0.01816 0.35560 D43 -1.61252 -0.00003 0.00000 -0.01569 -0.01568 -1.62820 D44 -1.59604 -0.00009 0.00000 -0.01669 -0.01669 -1.61273 D45 2.70087 0.00001 0.00000 -0.01421 -0.01421 2.68666 D46 -1.53875 0.00032 0.00000 0.01866 0.01866 -1.52008 D47 0.36410 0.00012 0.00000 0.01663 0.01663 0.38073 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063956 0.001800 NO RMS Displacement 0.010639 0.001200 NO Predicted change in Energy=-2.079968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999160 -1.055422 -0.159284 2 6 0 -1.709831 -1.556314 0.029257 3 6 0 -0.633035 -0.677557 0.232118 4 6 0 -0.864172 0.712665 0.225243 5 6 0 -2.159668 1.206963 0.031128 6 6 0 -3.226842 0.325239 -0.153121 7 1 0 -3.831050 -1.742272 -0.310220 8 1 0 -1.542147 -2.631619 0.029042 9 1 0 -2.336621 2.281909 0.022302 10 1 0 -4.233938 0.712029 -0.297984 11 8 0 3.148738 -0.228983 0.498262 12 6 0 0.306160 1.642857 0.374112 13 1 0 0.080878 2.685289 0.071128 14 1 0 0.717188 1.647245 1.401681 15 6 0 0.731538 -1.200657 0.484138 16 1 0 0.965828 -1.158152 1.570262 17 1 0 0.835748 -2.268566 0.217915 18 16 0 2.025604 -0.269352 -0.439747 19 8 0 1.328370 1.256473 -0.552164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.427864 1.404584 0.000000 4 C 2.798600 2.429365 1.409321 0.000000 5 C 2.420617 2.799653 2.433601 1.400114 0.000000 6 C 1.399321 2.423804 2.807462 2.423936 1.396512 7 H 1.089305 2.156245 3.413949 3.887904 3.407055 8 H 2.154704 1.088300 2.164736 3.417949 3.887935 9 H 3.407303 3.889071 3.421208 2.161439 1.089450 10 H 2.160509 3.409337 3.895954 3.410145 2.157747 11 O 6.237950 5.058406 3.817573 4.130943 5.518996 12 C 4.300042 3.797083 2.507303 1.502364 2.527439 13 H 4.851046 4.604302 3.441558 2.192743 2.684603 14 H 4.853067 4.246971 2.931839 2.181318 3.216918 15 C 3.788561 2.508723 1.482973 2.504819 3.789580 16 H 4.327010 3.113259 2.139618 2.942437 4.210870 17 H 4.039866 2.650070 2.165372 3.431839 4.592026 18 S 5.093606 3.978657 2.772435 3.123680 4.462928 19 O 4.922066 4.180968 2.864033 2.389003 3.536819 6 7 8 9 10 6 C 0.000000 7 H 2.159710 0.000000 8 H 3.407989 2.478934 0.000000 9 H 2.156810 4.305569 4.977348 0.000000 10 H 1.088501 2.487180 4.304958 2.483328 0.000000 11 O 6.432689 7.187567 5.291241 6.051469 7.484879 12 C 3.807387 5.389241 4.669738 2.741614 4.683017 13 H 4.069538 5.920465 5.559271 2.451408 4.758953 14 H 4.440775 5.925023 5.029652 3.410460 5.317625 15 C 4.289898 4.662784 2.724776 4.664243 5.378293 16 H 4.769589 5.185311 3.291869 5.013619 5.833137 17 H 4.834266 4.725983 2.412854 5.550587 5.903543 18 S 5.293759 6.040419 4.304522 5.074587 6.337592 19 O 4.666519 5.972489 4.867744 3.848856 5.594667 11 12 13 14 15 11 O 0.000000 12 C 3.405796 0.000000 13 H 4.252904 1.108700 0.000000 14 H 3.201380 1.106735 1.803552 0.000000 15 C 2.605227 2.877259 3.961630 2.992095 0.000000 16 H 2.603389 3.116342 4.219311 2.821434 1.111919 17 H 3.096517 3.950201 5.013188 4.092546 1.105515 18 S 1.463872 2.697295 3.573914 2.962458 1.842688 19 O 2.573657 1.432548 1.996558 2.084169 2.732695 16 17 18 19 16 H 0.000000 17 H 1.754646 0.000000 18 S 2.439924 2.417670 0.000000 19 O 3.235204 3.641648 1.681344 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 -2.984809 -0.944819 -0.183903 2 6 0 -1.711866 -1.495994 -0.026960 3 6 0 -0.603482 -0.662462 0.195676 4 6 0 -0.786466 0.734202 0.240762 5 6 0 -2.065852 1.279203 0.078080 6 6 0 -3.164549 0.441710 -0.126164 7 1 0 -3.841324 -1.596928 -0.350404 8 1 0 -1.581472 -2.575703 -0.067246 9 1 0 -2.205606 2.359197 0.109416 10 1 0 -4.158978 0.867695 -0.246505 11 8 0 3.193860 -0.353424 0.437637 12 6 0 0.416669 1.617845 0.410287 13 1 0 0.224745 2.677597 0.147020 14 1 0 0.837181 1.571213 1.432959 15 6 0 0.744482 -1.240676 0.414467 16 1 0 0.990235 -1.245296 1.498879 17 1 0 0.809214 -2.301261 0.109291 18 16 0 2.061292 -0.321581 -0.489290 19 8 0 1.416213 1.230265 -0.539916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215298 0.6898781 0.5680291 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 341.0683011705 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000225 0.000290 Ang= 0.05 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) = -0.789049234335E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.000009388 -0.000026011 0.000019127 2 6 -0.000007219 -0.000000056 0.000252724 3 6 0.000008589 0.000091501 0.000120165 4 6 0.000136955 -0.000201778 -0.000144021 5 6 -0.000005628 0.000054874 0.000168467 6 6 -0.000042571 0.000008081 -0.000076572 7 1 0.000008249 -0.000003600 -0.000023911 8 1 0.000017825 -0.000002108 -0.000119632 9 1 0.000000372 0.000011795 -0.000030063 10 1 -0.000002798 -0.000001412 0.000040736 11 8 0.000063747 0.000056879 0.000245583 12 6 0.000082234 0.000020465 0.000043845 13 1 0.000016879 -0.000000277 -0.000047989 14 1 -0.000031137 0.000026098 0.000098851 15 6 -0.000050484 0.000024354 -0.000378386 16 1 -0.000014072 -0.000016091 0.000129574 17 1 -0.000042799 0.000060681 -0.000123468 18 16 -0.000026527 0.000045859 0.000127956 19 8 -0.000102228 -0.000149254 -0.000302988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378386 RMS 0.000106299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207840 RMS 0.000068768 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= -3.35D-05 DEPred=-2.08D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8893D-01 Trust test= 1.61D+00 RLast= 6.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10064 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39018 0.40416 Eigenvalues --- 0.41667 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35454371D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67062 -1.67062 Iteration 1 RMS(Cart)= 0.02670773 RMS(Int)= 0.00046079 Iteration 2 RMS(Cart)= 0.00054327 RMS(Int)= 0.00010978 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R13 2.76632 0.00021 -0.00011 0.00068 0.00056 2.76688 R14 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R15 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R16 2.70712 0.00005 -0.00036 -0.00003 -0.00034 2.70679 R17 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R18 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R19 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R20 3.17728 -0.00008 -0.00078 -0.00090 -0.00169 3.17559 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10515 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A9 2.09405 -0.00009 0.00199 0.00258 0.00430 2.09835 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07432 0.00005 0.00216 0.00187 0.00381 2.07814 A12 2.11290 -0.00005 -0.00218 -0.00174 -0.00372 2.10917 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A20 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A21 1.90159 0.00008 0.00257 -0.00051 0.00186 1.90345 A22 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A23 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A24 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91416 A25 1.92453 -0.00015 -0.00292 -0.00169 -0.00449 1.92003 A26 1.96769 -0.00001 0.00036 -0.00225 -0.00181 1.96588 A27 1.96354 0.00018 0.00571 0.00481 0.01012 1.97366 A28 1.82584 0.00006 -0.00098 0.00078 -0.00025 1.82560 A29 1.89912 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A30 1.87683 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A31 1.80439 -0.00007 -0.00246 0.00008 -0.00228 1.80211 A32 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91013 A33 1.77313 0.00003 0.00114 0.00114 0.00164 1.77478 A34 2.09145 -0.00015 -0.00224 -0.00160 -0.00425 2.08720 D1 0.00471 -0.00001 0.00291 -0.00289 0.00003 0.00475 D2 3.13521 0.00005 -0.00491 0.00717 0.00227 3.13747 D3 -3.13526 -0.00002 0.00478 -0.00489 -0.00009 -3.13535 D4 -0.00476 0.00003 -0.00304 0.00517 0.00214 -0.00262 D5 0.00929 0.00001 0.00315 0.00069 0.00385 0.01314 D6 -3.13893 0.00002 0.00112 0.00189 0.00300 -3.13593 D7 -3.13392 0.00002 0.00127 0.00269 0.00397 -3.12995 D8 0.00104 0.00003 -0.00075 0.00389 0.00313 0.00417 D9 -0.01494 -0.00001 -0.00707 0.00130 -0.00580 -0.02074 D10 3.10119 -0.00002 -0.01813 0.00411 -0.01399 3.08720 D11 3.13777 -0.00007 0.00077 -0.00878 -0.00803 3.12974 D12 -0.02928 -0.00007 -0.01029 -0.00597 -0.01623 -0.04551 D13 0.01132 0.00003 0.00525 0.00246 0.00773 0.01904 D14 -3.08836 0.00002 0.00192 0.00405 0.00600 -3.08236 D15 -3.10499 0.00003 0.01627 -0.00025 0.01603 -3.08896 D16 0.07853 0.00002 0.01294 0.00133 0.01430 0.09282 D17 -1.75782 0.00005 0.01946 0.01273 0.03217 -1.72566 D18 0.27569 0.00003 0.01655 0.01121 0.02783 0.30352 D19 2.40181 0.00011 0.02194 0.01147 0.03353 2.43534 D20 1.35816 0.00005 0.00830 0.01552 0.02382 1.38198 D21 -2.89151 0.00003 0.00540 0.01399 0.01948 -2.87203 D22 -0.76539 0.00011 0.01078 0.01426 0.02518 -0.74021 D23 0.00256 -0.00003 0.00074 -0.00467 -0.00393 -0.00137 D24 -3.13763 0.00000 -0.00285 0.00115 -0.00169 -3.13932 D25 3.10129 -0.00001 0.00426 -0.00620 -0.00198 3.09931 D26 -0.03890 0.00001 0.00067 -0.00038 0.00026 -0.03864 D27 2.85279 -0.00003 -0.01364 -0.00852 -0.02219 2.83060 D28 -1.26084 -0.00007 -0.01495 -0.00881 -0.02374 -1.28458 D29 0.86608 -0.00004 -0.01576 -0.00624 -0.02205 0.84402 D30 -0.24644 -0.00005 -0.01707 -0.00696 -0.02403 -0.27047 D31 1.92311 -0.00008 -0.01838 -0.00725 -0.02558 1.89754 D32 -2.23316 -0.00006 -0.01918 -0.00468 -0.02389 -2.25705 D33 -0.01291 0.00001 -0.00496 0.00309 -0.00189 -0.01479 D34 3.13531 0.00000 -0.00294 0.00189 -0.00104 3.13427 D35 3.12729 -0.00002 -0.00138 -0.00273 -0.00412 3.12316 D36 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D37 -1.07020 -0.00002 -0.00977 -0.00867 -0.01828 -1.08847 D38 3.10887 -0.00002 -0.01057 -0.00682 -0.01731 3.09157 D39 1.08722 -0.00002 -0.00974 -0.00711 -0.01681 1.07041 D40 2.49354 -0.00016 -0.03262 -0.02301 -0.05571 2.43783 D41 0.50974 -0.00017 -0.02848 -0.02346 -0.05196 0.45778 D42 0.35560 -0.00004 -0.03034 -0.02360 -0.05391 0.30169 D43 -1.62820 -0.00006 -0.02620 -0.02405 -0.05016 -1.67836 D44 -1.61273 -0.00007 -0.02788 -0.02356 -0.05148 -1.66421 D45 2.68666 -0.00009 -0.02374 -0.02401 -0.04773 2.63892 D46 -1.52008 0.00020 0.03118 0.02102 0.05227 -1.46781 D47 0.38073 0.00015 0.02778 0.02163 0.04935 0.43008 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158258 0.001800 NO RMS Displacement 0.026682 0.001200 NO Predicted change in Energy=-3.873307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000643 -1.054034 -0.151146 2 6 0 -1.709419 -1.555894 0.020948 3 6 0 -0.629731 -0.679321 0.218422 4 6 0 -0.859912 0.711094 0.215728 5 6 0 -2.157814 1.206484 0.040438 6 6 0 -3.228067 0.326481 -0.133859 7 1 0 -3.833959 -1.740029 -0.297982 8 1 0 -1.541951 -2.631187 0.009992 9 1 0 -2.333976 2.281630 0.036445 10 1 0 -4.236801 0.714454 -0.263053 11 8 0 3.125793 -0.194655 0.582008 12 6 0 0.309177 1.644654 0.350394 13 1 0 0.081816 2.681250 0.029332 14 1 0 0.718098 1.667903 1.378907 15 6 0 0.732015 -1.210182 0.470212 16 1 0 0.951173 -1.194197 1.560670 17 1 0 0.834906 -2.272001 0.180898 18 16 0 2.048635 -0.266633 -0.407102 19 8 0 1.334247 1.245956 -0.567187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.428624 1.404672 0.000000 4 C 2.798750 2.428753 1.409342 0.000000 5 C 2.420125 2.798602 2.433717 1.400246 0.000000 6 C 1.399229 2.423550 2.808396 2.424520 1.396505 7 H 1.089296 2.156221 3.414506 3.888041 3.406748 8 H 2.154335 1.088310 2.164571 3.417360 3.886892 9 H 3.406801 3.888047 3.421228 2.161387 1.089490 10 H 2.160592 3.409222 3.896842 3.410663 2.157867 11 O 6.229708 5.054408 3.804084 4.103703 5.492994 12 C 4.299926 3.798259 2.509945 1.502144 2.524699 13 H 4.846284 4.600216 3.440275 2.191599 2.681604 14 H 4.855825 4.257906 2.944967 2.181418 3.205507 15 C 3.787242 2.506383 1.483093 2.508047 3.791582 16 H 4.308922 3.095209 2.136817 2.952801 4.211908 17 H 4.037962 2.648015 2.164070 3.431104 4.590856 18 S 5.116710 3.996047 2.781229 3.131056 4.479350 19 O 4.924867 4.178537 2.860258 2.390264 3.544750 6 7 8 9 10 6 C 0.000000 7 H 2.159747 0.000000 8 H 3.407562 2.478368 0.000000 9 H 2.156620 4.305291 4.976321 0.000000 10 H 1.088466 2.487566 4.304658 2.483240 0.000000 11 O 6.415262 7.183363 5.296388 6.019859 7.466484 12 C 3.805808 5.389067 4.671762 2.736889 4.680545 13 H 4.065329 5.915077 5.555086 2.448632 4.754391 14 H 4.433970 5.928506 5.046179 3.390284 5.306234 15 C 4.290511 4.660363 2.720658 4.667035 5.378758 16 H 4.759195 5.162365 3.268824 5.019646 5.820995 17 H 4.833108 4.723412 2.409912 5.549616 5.902390 18 S 5.316957 6.065288 4.319420 5.088975 6.363174 19 O 4.674175 5.974858 4.861881 3.859126 5.604602 11 12 13 14 15 11 O 0.000000 12 C 3.371948 0.000000 13 H 4.223988 1.108740 0.000000 14 H 3.146612 1.107067 1.803629 0.000000 15 C 2.602684 2.888467 3.969934 3.018161 0.000000 16 H 2.585698 3.152143 4.256743 2.877321 1.112378 17 H 3.118400 3.955415 5.012465 4.119674 1.105327 18 S 1.464168 2.693053 3.570555 2.950015 1.842133 19 O 2.570145 1.432370 1.996117 2.084457 2.733404 16 17 18 19 16 H 0.000000 17 H 1.754694 0.000000 18 S 2.436581 2.416688 0.000000 19 O 3.260194 3.631114 1.680447 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 -2.992962 -0.936458 -0.172295 2 6 0 -1.719049 -1.491988 -0.040875 3 6 0 -0.604520 -0.664333 0.173408 4 6 0 -0.782498 0.732621 0.228996 5 6 0 -2.063374 1.282063 0.094238 6 6 0 -3.168263 0.449713 -0.097178 7 1 0 -3.853439 -1.584905 -0.332481 8 1 0 -1.592135 -2.571429 -0.096722 9 1 0 -2.199199 2.362274 0.135283 10 1 0 -4.163549 0.879410 -0.194762 11 8 0 3.171442 -0.333174 0.495121 12 6 0 0.422570 1.616387 0.381323 13 1 0 0.229497 2.672614 0.104898 14 1 0 0.847108 1.583588 1.403228 15 6 0 0.739940 -1.254592 0.382177 16 1 0 0.975504 -1.290120 1.468746 17 1 0 0.798754 -2.307117 0.049793 18 16 0 2.077961 -0.325991 -0.478552 19 8 0 1.418434 1.217057 -0.567610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255132 0.6888844 0.5675374 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 341.0977535588 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 0.000519 0.000743 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789508323574E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.000013309 -0.000057384 -0.000023203 2 6 -0.000087670 -0.000115399 0.000035211 3 6 -0.000027588 0.000447819 0.000294614 4 6 0.000139075 -0.000372711 -0.000139607 5 6 -0.000099022 0.000023238 -0.000148389 6 6 0.000033286 0.000050717 -0.000077896 7 1 0.000007691 0.000001926 0.000011854 8 1 -0.000016264 -0.000027436 0.000038967 9 1 -0.000021740 -0.000003044 0.000042533 10 1 0.000004785 -0.000000114 0.000030299 11 8 0.000402816 -0.000060923 0.000283134 12 6 0.000091787 0.000206499 0.000319890 13 1 0.000006928 0.000069569 -0.000020127 14 1 -0.000041158 -0.000009724 0.000025540 15 6 0.000117669 0.000088971 -0.000287392 16 1 -0.000018753 -0.000016444 0.000246024 17 1 0.000000519 -0.000041924 -0.000264063 18 16 -0.000374878 0.000104615 -0.000036199 19 8 -0.000130791 -0.000288251 -0.000331191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447819 RMS 0.000164749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484618 RMS 0.000087406 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= -4.59D-05 DEPred=-3.87D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3312D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22853 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40427 Eigenvalues --- 0.41664 0.44435 0.45408 0.45869 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95649158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35718 -0.58919 0.23201 Iteration 1 RMS(Cart)= 0.01026609 RMS(Int)= 0.00007495 Iteration 2 RMS(Cart)= 0.00008312 RMS(Int)= 0.00003286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65445 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R14 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R15 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R16 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R17 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R18 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R19 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R20 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10162 -0.00014 -0.00108 -0.00121 -0.00222 2.09940 A9 2.09835 0.00008 0.00126 0.00136 0.00255 2.10090 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A20 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A21 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90252 A22 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A23 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A24 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A25 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A26 1.96588 -0.00003 -0.00069 -0.00104 -0.00170 1.96418 A27 1.97366 0.00001 0.00282 0.00145 0.00414 1.97780 A28 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A29 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A30 1.87639 -0.00007 -0.00025 -0.00151 -0.00170 1.87469 A31 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A32 1.91013 0.00013 -0.00070 0.00118 0.00051 1.91064 A33 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77546 A34 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 D1 0.00475 0.00000 -0.00039 0.00135 0.00096 0.00570 D2 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D3 -3.13535 0.00000 -0.00070 0.00220 0.00150 -3.13385 D4 -0.00262 0.00001 0.00119 -0.00096 0.00022 -0.00240 D5 0.01314 -0.00002 0.00094 -0.00062 0.00031 0.01345 D6 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13417 D7 -3.12995 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D8 0.00417 0.00002 0.00122 -0.00001 0.00122 0.00539 D9 -0.02074 0.00003 -0.00109 -0.00038 -0.00147 -0.02221 D10 3.08720 0.00011 -0.00248 0.00143 -0.00105 3.08616 D11 3.12974 0.00001 -0.00298 0.00279 -0.00019 3.12955 D12 -0.04551 0.00009 -0.00437 0.00460 0.00023 -0.04527 D13 0.01904 -0.00004 0.00203 -0.00131 0.00073 0.01977 D14 -3.08236 -0.00003 0.00188 -0.00138 0.00051 -3.08185 D15 -3.08896 -0.00011 0.00346 -0.00307 0.00039 -3.08857 D16 0.09282 -0.00010 0.00331 -0.00313 0.00018 0.09300 D17 -1.72566 0.00002 0.00879 0.00685 0.01562 -1.71004 D18 0.30352 0.00008 0.00764 0.00726 0.01493 0.31845 D19 2.43534 -0.00004 0.00893 0.00557 0.01452 2.44986 D20 1.38198 0.00009 0.00735 0.00864 0.01600 1.39797 D21 -2.87203 0.00016 0.00621 0.00906 0.01530 -2.85673 D22 -0.74021 0.00004 0.00750 0.00736 0.01490 -0.72532 D23 -0.00137 0.00002 -0.00151 0.00204 0.00053 -0.00084 D24 -3.13932 -0.00001 -0.00021 -0.00164 -0.00184 -3.14116 D25 3.09931 0.00001 -0.00130 0.00213 0.00082 3.10013 D26 -0.03864 -0.00002 0.00000 -0.00154 -0.00155 -0.04019 D27 2.83060 -0.00004 -0.00603 0.00000 -0.00604 2.82456 D28 -1.28458 0.00000 -0.00640 0.00057 -0.00583 -1.29041 D29 0.84402 0.00001 -0.00569 0.00028 -0.00543 0.83859 D30 -0.27047 -0.00003 -0.00621 -0.00008 -0.00629 -0.27676 D31 1.89754 0.00001 -0.00658 0.00049 -0.00608 1.89145 D32 -2.25705 0.00002 -0.00587 0.00020 -0.00568 -2.26273 D33 -0.01479 0.00001 0.00002 -0.00107 -0.00106 -0.01585 D34 3.13427 -0.00003 0.00004 -0.00254 -0.00250 3.13177 D35 3.12316 0.00004 -0.00128 0.00260 0.00131 3.12447 D36 -0.01096 0.00001 -0.00126 0.00113 -0.00013 -0.01110 D37 -1.08847 -0.00005 -0.00517 -0.00355 -0.00868 -1.09715 D38 3.09157 -0.00002 -0.00471 -0.00346 -0.00816 3.08341 D39 1.07041 -0.00007 -0.00465 -0.00395 -0.00859 1.06182 D40 2.43783 0.00008 -0.01537 -0.00706 -0.02245 2.41538 D41 0.45778 -0.00007 -0.01460 -0.00864 -0.02325 0.43453 D42 0.30169 0.00008 -0.01504 -0.00801 -0.02305 0.27864 D43 -1.67836 -0.00007 -0.01428 -0.00959 -0.02384 -1.70221 D44 -1.66421 0.00000 -0.01452 -0.00853 -0.02306 -1.68727 D45 2.63892 -0.00016 -0.01375 -0.01011 -0.02386 2.61507 D46 -1.46781 0.00000 0.01434 0.00627 0.02063 -1.44718 D47 0.43008 0.00011 0.01377 0.00739 0.02114 0.45122 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058713 0.001800 NO RMS Displacement 0.010261 0.001200 NO Predicted change in Energy=-7.014323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001108 -1.053583 -0.147108 2 6 0 -1.709432 -1.555560 0.020619 3 6 0 -0.628552 -0.679366 0.215348 4 6 0 -0.858305 0.710918 0.212486 5 6 0 -2.156804 1.206498 0.040668 6 6 0 -3.228030 0.326987 -0.129336 7 1 0 -3.835110 -1.739464 -0.290376 8 1 0 -1.542560 -2.630989 0.009589 9 1 0 -2.332976 2.281650 0.038251 10 1 0 -4.237233 0.715302 -0.253454 11 8 0 3.117018 -0.181698 0.613078 12 6 0 0.310041 1.646097 0.343330 13 1 0 0.082159 2.680888 0.016342 14 1 0 0.718143 1.675193 1.372086 15 6 0 0.732652 -1.214127 0.463653 16 1 0 0.947126 -1.213536 1.555710 17 1 0 0.834397 -2.272001 0.159205 18 16 0 2.056818 -0.264049 -0.393984 19 8 0 1.335343 1.242614 -0.572042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429081 1.404968 0.000000 4 C 2.798995 2.428610 1.409143 0.000000 5 C 2.419933 2.798126 2.433629 1.400435 0.000000 6 C 1.399208 2.423346 2.808707 2.424838 1.396413 7 H 1.089274 2.156165 3.414905 3.888265 3.406610 8 H 2.154095 1.088355 2.164851 3.417267 3.886460 9 H 3.406543 3.887582 3.421116 2.161529 1.089492 10 H 2.160618 3.409063 3.897108 3.410904 2.157769 11 O 6.226519 5.053031 3.799363 4.093951 5.483424 12 C 4.300292 3.799081 2.510998 1.502236 2.523920 13 H 4.845568 4.599707 3.440352 2.191741 2.680927 14 H 4.856645 4.261144 2.948827 2.181672 3.202760 15 C 3.786789 2.505320 1.483409 2.509986 3.793059 16 H 4.302758 3.087196 2.136509 2.960972 4.217380 17 H 4.036022 2.646424 2.163299 3.430144 4.589258 18 S 5.125126 4.003065 2.784777 3.133099 4.483975 19 O 4.925231 4.177520 2.858474 2.389619 3.545674 6 7 8 9 10 6 C 0.000000 7 H 2.159791 0.000000 8 H 3.407306 2.478020 0.000000 9 H 2.156366 4.305085 4.975902 0.000000 10 H 1.088432 2.487758 4.304430 2.482888 0.000000 11 O 6.408555 7.181570 5.298574 6.008406 7.459256 12 C 3.805445 5.389423 4.673005 2.735423 4.679768 13 H 4.064410 5.914270 5.554799 2.448009 4.753258 14 H 4.432180 5.929231 5.050780 3.384706 5.302784 15 C 4.291115 4.659291 2.718503 4.668993 5.379284 16 H 4.758626 5.153098 3.255487 5.027730 5.819885 17 H 4.831284 4.721231 2.408564 5.548208 5.900483 18 S 5.324376 6.074734 4.326753 5.092906 6.371338 19 O 4.675333 5.975426 4.860599 3.861168 5.606528 11 12 13 14 15 11 O 0.000000 12 C 3.360465 0.000000 13 H 4.214365 1.108894 0.000000 14 H 3.127098 1.107128 1.803868 0.000000 15 C 2.602583 2.893779 3.974214 3.028801 0.000000 16 H 2.581023 3.170685 4.276022 2.903603 1.112918 17 H 3.128214 3.957315 5.011725 4.130973 1.105503 18 S 1.464575 2.691379 3.569356 2.944778 1.841631 19 O 2.570514 1.432463 1.996321 2.085113 2.733401 16 17 18 19 16 H 0.000000 17 H 1.755927 0.000000 18 S 2.436031 2.414995 0.000000 19 O 3.272723 3.624664 1.679960 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 -2.995934 -0.933377 -0.167161 2 6 0 -1.721986 -1.490551 -0.044055 3 6 0 -0.604924 -0.664889 0.166632 4 6 0 -0.780783 0.732009 0.225230 5 6 0 -2.061862 1.283226 0.097901 6 6 0 -3.168993 0.452852 -0.088402 7 1 0 -3.858117 -1.580543 -0.323153 8 1 0 -1.597017 -2.570131 -0.102413 9 1 0 -2.196361 2.363444 0.142985 10 1 0 -4.164377 0.884011 -0.177822 11 8 0 3.163246 -0.326690 0.515456 12 6 0 0.424874 1.615917 0.372915 13 1 0 0.231690 2.671379 0.093049 14 1 0 0.851050 1.586453 1.394306 15 6 0 0.738579 -1.260804 0.367603 16 1 0 0.971262 -1.314033 1.454623 17 1 0 0.794221 -2.308111 0.018048 18 16 0 2.083858 -0.326575 -0.474444 19 8 0 1.418265 1.212493 -0.577018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259759 0.6886177 0.5673988 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 341.0993421656 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000285 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) = -0.789613547511E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000070020 -0.000107020 -0.000024388 2 6 -0.000078719 -0.000069625 0.000141157 3 6 0.000039186 0.000330673 0.000113490 4 6 0.000106127 -0.000269946 -0.000123466 5 6 -0.000119259 0.000001961 0.000023555 6 6 0.000032573 0.000100760 -0.000018674 7 1 0.000003012 0.000002943 -0.000013030 8 1 0.000003752 -0.000001627 0.000018694 9 1 0.000008164 0.000003418 -0.000028951 10 1 -0.000002767 0.000001173 -0.000039829 11 8 0.000211543 -0.000051053 0.000158527 12 6 0.000004406 0.000154647 0.000226791 13 1 0.000008572 -0.000006929 0.000019751 14 1 -0.000029253 -0.000020485 -0.000025857 15 6 0.000040030 0.000076983 -0.000025419 16 1 -0.000053272 -0.000017765 0.000046458 17 1 -0.000000216 -0.000035710 -0.000182622 18 16 -0.000227070 0.000126696 -0.000086457 19 8 -0.000016828 -0.000219093 -0.000179730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330673 RMS 0.000107162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259269 RMS 0.000058103 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= -1.05D-05 DEPred=-7.01D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.4853D-01 2.3263D-01 Trust test= 1.50D+00 RLast= 7.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33466 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40388 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03960555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77481 -0.66400 -0.57895 0.46815 Iteration 1 RMS(Cart)= 0.00772614 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00004953 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R14 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R15 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R16 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R17 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R18 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R19 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R20 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09940 -0.00014 -0.00175 -0.00058 -0.00233 2.09707 A9 2.10090 0.00009 0.00190 0.00057 0.00248 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A20 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A21 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A22 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A23 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A24 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A25 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A26 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A27 1.97780 -0.00001 0.00273 0.00050 0.00322 1.98102 A28 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 A29 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A30 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A31 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A32 1.91064 0.00009 0.00100 0.00006 0.00106 1.91169 A33 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77600 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D2 3.13716 0.00002 0.00138 -0.00097 0.00041 3.13756 D3 -3.13385 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D4 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D5 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13417 -0.00002 0.00138 -0.00232 -0.00093 -3.13510 D7 -3.13018 -0.00001 -0.00009 -0.00046 -0.00056 -3.13074 D8 0.00539 -0.00001 0.00150 -0.00184 -0.00034 0.00505 D9 -0.02221 0.00006 0.00020 0.00272 0.00292 -0.01929 D10 3.08616 0.00011 0.00272 0.00152 0.00423 3.09039 D11 3.12955 0.00001 -0.00125 0.00258 0.00133 3.13087 D12 -0.04527 0.00005 0.00127 0.00138 0.00264 -0.04263 D13 0.01977 -0.00005 -0.00005 -0.00231 -0.00236 0.01741 D14 -3.08185 -0.00004 0.00052 -0.00310 -0.00258 -3.08443 D15 -3.08857 -0.00008 -0.00248 -0.00109 -0.00358 -3.09215 D16 0.09300 -0.00008 -0.00191 -0.00189 -0.00381 0.08919 D17 -1.71004 0.00002 0.01022 0.00456 0.01477 -1.69527 D18 0.31845 0.00006 0.01001 0.00466 0.01467 0.33312 D19 2.44986 -0.00003 0.00882 0.00398 0.01279 2.46265 D20 1.39797 0.00007 0.01271 0.00334 0.01605 1.41402 D21 -2.85673 0.00010 0.01250 0.00345 0.01595 -2.84078 D22 -0.72532 0.00001 0.01131 0.00276 0.01407 -0.71125 D23 -0.00084 -0.00001 -0.00023 0.00029 0.00005 -0.00079 D24 -3.14116 0.00003 -0.00082 0.00204 0.00122 -3.13993 D25 3.10013 -0.00001 -0.00078 0.00110 0.00032 3.10045 D26 -0.04019 0.00003 -0.00136 0.00285 0.00150 -0.03869 D27 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82283 D28 -1.29041 0.00002 -0.00296 0.00171 -0.00125 -1.29166 D29 0.83859 0.00002 -0.00224 0.00082 -0.00142 0.83717 D30 -0.27676 0.00000 -0.00275 0.00077 -0.00198 -0.27874 D31 1.89145 0.00002 -0.00240 0.00090 -0.00150 1.88996 D32 -2.26273 0.00003 -0.00168 0.00001 -0.00167 -2.26440 D33 -0.01585 0.00004 0.00036 0.00135 0.00171 -0.01414 D34 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D35 3.12447 0.00000 0.00094 -0.00041 0.00054 3.12501 D36 -0.01110 0.00000 -0.00065 0.00097 0.00032 -0.01078 D37 -1.09715 -0.00002 -0.00601 -0.00099 -0.00702 -1.10417 D38 3.08341 -0.00001 -0.00527 -0.00152 -0.00681 3.07660 D39 1.06182 -0.00004 -0.00579 -0.00166 -0.00745 1.05436 D40 2.41538 0.00006 -0.01443 -0.00259 -0.01701 2.39837 D41 0.43453 -0.00002 -0.01579 -0.00251 -0.01829 0.41624 D42 0.27864 0.00006 -0.01533 -0.00287 -0.01820 0.26044 D43 -1.70221 -0.00003 -0.01669 -0.00279 -0.01949 -1.72169 D44 -1.68727 -0.00001 -0.01576 -0.00314 -0.01891 -1.70618 D45 2.61507 -0.00010 -0.01712 -0.00307 -0.02019 2.59487 D46 -1.44718 0.00000 0.01304 0.00226 0.01529 -1.43188 D47 0.45122 0.00003 0.01406 0.00170 0.01576 0.46698 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039879 0.001800 NO RMS Displacement 0.007723 0.001200 NO Predicted change in Energy=-4.039222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001291 -1.053387 -0.142690 2 6 0 -1.709703 -1.555206 0.024866 3 6 0 -0.627781 -0.678870 0.214958 4 6 0 -0.857304 0.711030 0.211115 5 6 0 -2.156129 1.206671 0.040121 6 6 0 -3.227682 0.327430 -0.127998 7 1 0 -3.835567 -1.739318 -0.283963 8 1 0 -1.543184 -2.630727 0.015867 9 1 0 -2.331909 2.281882 0.035814 10 1 0 -4.236724 0.715917 -0.252839 11 8 0 3.110531 -0.172669 0.633589 12 6 0 0.310387 1.647335 0.340212 13 1 0 0.082107 2.681307 0.010842 14 1 0 0.718455 1.678729 1.368814 15 6 0 0.733316 -1.216926 0.457564 16 1 0 0.945554 -1.230912 1.550237 17 1 0 0.833476 -2.270819 0.138102 18 16 0 2.061914 -0.260896 -0.385618 19 8 0 1.335123 1.241205 -0.574930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429346 1.405224 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 1.089255 2.156054 3.415167 3.888362 3.406523 8 H 2.153884 1.088373 2.165028 3.417001 3.886119 9 H 3.406458 3.887223 3.420847 2.161658 1.089493 10 H 2.160756 3.408952 3.897273 3.411122 2.157670 11 O 6.223555 5.051397 3.795586 4.086946 5.476541 12 C 4.300500 3.799536 2.511389 1.502276 2.523478 13 H 4.845499 4.599872 3.440406 2.191939 2.680506 14 H 4.856502 4.261512 2.949917 2.181679 3.201796 15 C 3.786071 2.503998 1.483559 2.511539 3.794335 16 H 4.298267 3.079336 2.136142 2.968953 4.224062 17 H 4.033165 2.644368 2.162286 3.428628 4.586968 18 S 5.130604 4.008595 2.787446 3.134097 4.486301 19 O 4.925085 4.177396 2.857202 2.388659 3.545183 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.407187 2.477807 0.000000 9 H 2.156184 4.305032 4.975562 0.000000 10 H 1.088427 2.487987 4.304346 2.482718 0.000000 11 O 6.403364 7.179455 5.299122 6.000193 7.453691 12 C 3.805168 5.389615 4.673622 2.734417 4.679259 13 H 4.063831 5.914137 5.555115 2.446965 4.752325 14 H 4.431530 5.929067 5.051425 3.383105 5.301940 15 C 4.291553 4.658052 2.715950 4.670668 5.379764 16 H 4.760336 5.146055 3.241541 5.037356 5.822133 17 H 4.828531 4.718113 2.406863 5.545918 5.897487 18 S 5.328445 6.080818 4.332900 5.094017 6.375315 19 O 4.674818 5.975301 4.860612 3.860458 5.605814 11 12 13 14 15 11 O 0.000000 12 C 3.352506 0.000000 13 H 4.207653 1.108916 0.000000 14 H 3.112919 1.107035 1.803937 0.000000 15 C 2.602424 2.897694 3.977419 3.035691 0.000000 16 H 2.578226 3.186205 4.291938 2.924124 1.113182 17 H 3.135717 3.958080 5.010419 4.138455 1.105792 18 S 1.464980 2.689985 3.568385 2.940248 1.841228 19 O 2.571310 1.432658 1.996765 2.085628 2.733245 16 17 18 19 16 H 0.000000 17 H 1.757297 0.000000 18 S 2.436129 2.413116 0.000000 19 O 3.283209 3.618615 1.679396 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 -2.997753 -0.931244 -0.163201 2 6 0 -1.724252 -1.489678 -0.043023 3 6 0 -0.605163 -0.665161 0.163048 4 6 0 -0.779427 0.731441 0.223490 5 6 0 -2.060465 1.284140 0.099757 6 6 0 -3.168911 0.455358 -0.084697 7 1 0 -3.860996 -1.577433 -0.317239 8 1 0 -1.600700 -2.569432 -0.101534 9 1 0 -2.193522 2.364524 0.145146 10 1 0 -4.163854 0.887818 -0.172683 11 8 0 3.157259 -0.323277 0.528790 12 6 0 0.426621 1.615161 0.369510 13 1 0 0.233583 2.670628 0.089470 14 1 0 0.854204 1.585689 1.390211 15 6 0 0.737705 -1.265751 0.355255 16 1 0 0.969006 -1.335723 1.441891 17 1 0 0.790187 -2.307762 -0.011125 18 16 0 2.087653 -0.326080 -0.472260 19 8 0 1.417680 1.209947 -0.582391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257672 0.6885828 0.5673916 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 341.1082030066 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000219 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) = -0.789668779659E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000060104 -0.000076994 -0.000011663 2 6 -0.000098684 -0.000044052 -0.000001387 3 6 0.000050467 0.000112154 0.000030400 4 6 0.000022124 -0.000049448 -0.000026125 5 6 -0.000094811 -0.000008586 -0.000046091 6 6 0.000024370 0.000081424 0.000030261 7 1 -0.000011175 0.000008259 0.000009742 8 1 0.000005775 0.000003544 0.000034958 9 1 0.000014296 0.000005719 0.000003990 10 1 -0.000005988 -0.000009116 -0.000027924 11 8 0.000002185 -0.000014096 -0.000007170 12 6 -0.000046412 0.000066586 0.000046393 13 1 0.000016250 -0.000046118 0.000029816 14 1 0.000004592 -0.000009257 -0.000005063 15 6 0.000009157 -0.000023571 0.000118288 16 1 -0.000019030 -0.000011504 -0.000079541 17 1 0.000009776 -0.000017709 -0.000044151 18 16 -0.000016391 0.000093929 -0.000024183 19 8 0.000073394 -0.000061165 -0.000030548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118288 RMS 0.000045694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081559 RMS 0.000022754 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= -5.52D-06 DEPred=-4.04D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9425D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33571 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38415 0.40340 Eigenvalues --- 0.41689 0.43962 0.45299 0.45833 0.46167 Eigenvalues --- 0.89673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80128674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52478 -0.66924 -0.03284 0.39594 -0.21864 Iteration 1 RMS(Cart)= 0.00229157 RMS(Int)= 0.00001540 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R14 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R15 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R16 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R17 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R18 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R19 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R20 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A20 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A21 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A22 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A23 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A24 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A25 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A27 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A28 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A29 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A30 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A31 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A32 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A33 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D2 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D3 -3.13563 0.00000 -0.00051 0.00020 -0.00031 -3.13594 D4 -0.00258 0.00000 -0.00091 0.00046 -0.00044 -0.00302 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13510 -0.00001 -0.00113 -0.00001 -0.00114 -3.13624 D7 -3.13074 -0.00001 -0.00080 -0.00034 -0.00114 -3.13188 D8 0.00505 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D9 -0.01929 0.00002 0.00185 0.00023 0.00208 -0.01721 D10 3.09039 0.00003 0.00248 0.00049 0.00297 3.09336 D11 3.13087 0.00002 0.00225 -0.00004 0.00221 3.13309 D12 -0.04263 0.00003 0.00288 0.00022 0.00311 -0.03953 D13 0.01741 -0.00002 -0.00203 -0.00039 -0.00242 0.01499 D14 -3.08443 -0.00003 -0.00224 -0.00074 -0.00299 -3.08742 D15 -3.09215 -0.00003 -0.00265 -0.00065 -0.00330 -3.09545 D16 0.08919 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D17 -1.69527 0.00001 0.00234 0.00069 0.00303 -1.69224 D18 0.33312 0.00003 0.00278 0.00060 0.00336 0.33648 D19 2.46265 0.00001 0.00154 0.00079 0.00232 2.46496 D20 1.41402 0.00002 0.00297 0.00095 0.00393 1.41795 D21 -2.84078 0.00003 0.00341 0.00086 0.00426 -2.83652 D22 -0.71125 0.00001 0.00218 0.00105 0.00321 -0.70804 D23 -0.00079 0.00001 0.00074 0.00025 0.00100 0.00021 D24 -3.13993 0.00001 0.00084 -0.00015 0.00068 -3.13925 D25 3.10045 0.00001 0.00096 0.00061 0.00157 3.10202 D26 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D27 2.82283 0.00001 0.00211 0.00040 0.00252 2.82535 D28 -1.29166 0.00002 0.00244 0.00026 0.00269 -1.28897 D29 0.83717 0.00002 0.00189 0.00052 0.00241 0.83958 D30 -0.27874 0.00001 0.00190 0.00005 0.00195 -0.27679 D31 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D32 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D33 -0.01414 0.00001 0.00074 0.00005 0.00078 -0.01335 D34 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D35 3.12501 0.00001 0.00064 0.00045 0.00110 3.12611 D36 -0.01078 0.00001 0.00085 0.00025 0.00111 -0.00967 D37 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10445 D38 3.07660 0.00000 -0.00071 0.00022 -0.00050 3.07611 D39 1.05436 0.00000 -0.00096 0.00040 -0.00057 1.05379 D40 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39778 D41 0.41624 0.00000 -0.00076 -0.00038 -0.00114 0.41511 D42 0.26044 0.00001 -0.00063 -0.00059 -0.00122 0.25922 D43 -1.72169 0.00000 -0.00132 -0.00044 -0.00177 -1.72346 D44 -1.70618 0.00000 -0.00111 -0.00037 -0.00148 -1.70766 D45 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D46 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43223 D47 0.46698 -0.00002 0.00010 -0.00023 -0.00012 0.46686 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010519 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-5.339951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001407 -1.053498 -0.141400 2 6 0 -1.710060 -1.555186 0.027606 3 6 0 -0.627820 -0.678555 0.215741 4 6 0 -0.857386 0.711224 0.210949 5 6 0 -2.156117 1.206825 0.038071 6 6 0 -3.227542 0.327509 -0.129781 7 1 0 -3.835875 -1.739456 -0.281421 8 1 0 -1.543712 -2.630750 0.021434 9 1 0 -2.331652 2.282075 0.032422 10 1 0 -4.236386 0.715828 -0.256830 11 8 0 3.110833 -0.172813 0.632900 12 6 0 0.310146 1.647548 0.341823 13 1 0 0.082069 2.681958 0.014136 14 1 0 0.717998 1.677196 1.370522 15 6 0 0.733589 -1.217077 0.456123 16 1 0 0.946613 -1.234039 1.548414 17 1 0 0.833385 -2.270106 0.133289 18 16 0 2.061843 -0.259502 -0.386120 19 8 0 1.335068 1.242592 -0.573814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428432 1.408619 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 1.089257 2.156047 3.415304 3.888400 3.406498 8 H 2.153860 1.088369 2.165105 3.416979 3.886167 9 H 3.406586 3.887284 3.420815 2.161690 1.089498 10 H 2.160790 3.408920 3.897355 3.411228 2.157676 11 O 6.223714 5.051569 3.795697 4.087337 5.477041 12 C 4.300644 3.799668 2.511261 1.502319 2.523679 13 H 4.846199 4.600576 3.440586 2.192055 2.680684 14 H 4.855571 4.259952 2.948611 2.181639 3.202688 15 C 3.786025 2.503870 1.483652 2.511903 3.794795 16 H 4.298247 3.077971 2.136216 2.971073 4.226806 17 H 4.032520 2.644124 2.162164 3.428275 4.586419 18 S 5.130966 4.009641 2.787854 3.133800 4.485670 19 O 4.925852 4.178765 2.857819 2.388527 3.544581 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407263 2.477930 0.000000 9 H 2.156214 4.305101 4.975622 0.000000 10 H 1.088439 2.487857 4.304359 2.482903 0.000000 11 O 6.403671 7.179631 5.299069 6.000640 7.454054 12 C 3.805280 5.389779 4.673679 2.734493 4.679470 13 H 4.064193 5.914942 5.555905 2.446689 4.752698 14 H 4.431688 5.927916 5.049136 3.384783 5.302681 15 C 4.291805 4.657987 2.715423 4.671112 5.380063 16 H 4.762179 5.145477 3.237930 5.040666 5.824463 17 H 4.827830 4.717580 2.406900 5.545267 5.896658 18 S 5.328028 6.081472 4.334621 5.092895 6.374612 19 O 4.674607 5.976349 4.862558 3.859129 5.605270 11 12 13 14 15 11 O 0.000000 12 C 3.352952 0.000000 13 H 4.207850 1.108784 0.000000 14 H 3.113242 1.106998 1.803812 0.000000 15 C 2.602504 2.898007 3.977726 3.035323 0.000000 16 H 2.578413 3.188181 4.293772 2.925611 1.112999 17 H 3.136083 3.957938 5.010151 4.138267 1.105916 18 S 1.465025 2.689829 3.568178 2.939815 1.841354 19 O 2.571550 1.432775 1.996864 2.085689 2.733591 16 17 18 19 16 H 0.000000 17 H 1.757508 0.000000 18 S 2.436367 2.412763 0.000000 19 O 3.284578 3.618111 1.679201 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 -2.998023 -0.931132 -0.162457 2 6 0 -1.724844 -1.489791 -0.041030 3 6 0 -0.605308 -0.665213 0.163503 4 6 0 -0.779369 0.731318 0.223618 5 6 0 -2.060238 1.284359 0.098206 6 6 0 -3.168709 0.455783 -0.086398 7 1 0 -3.861556 -1.577158 -0.315562 8 1 0 -1.601620 -2.569701 -0.097199 9 1 0 -2.192867 2.364837 0.142736 10 1 0 -4.163414 0.888396 -0.176438 11 8 0 3.157462 -0.324627 0.528028 12 6 0 0.426719 1.614686 0.371856 13 1 0 0.234143 2.670671 0.093983 14 1 0 0.853977 1.582931 1.392584 15 6 0 0.737690 -1.266528 0.353235 16 1 0 0.969602 -1.340020 1.439321 17 1 0 0.789593 -2.307359 -0.016936 18 16 0 2.087582 -0.325229 -0.472799 19 8 0 1.417954 1.210897 -0.580642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254790 0.6885694 0.5673296 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 341.1009063439 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000004 0.000042 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) = -0.789677485741E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000039143 -0.000026165 0.000002225 2 6 -0.000039829 0.000011998 -0.000005069 3 6 0.000026954 0.000017560 -0.000009991 4 6 0.000014911 -0.000015875 0.000006277 5 6 -0.000030877 -0.000024833 0.000001628 6 6 0.000025218 0.000040171 0.000013714 7 1 -0.000006341 0.000005108 0.000005483 8 1 0.000007491 0.000003654 0.000002803 9 1 0.000009875 -0.000000316 -0.000005254 10 1 0.000000212 -0.000006943 -0.000008799 11 8 -0.000043414 0.000000206 -0.000032156 12 6 -0.000042058 -0.000009998 -0.000034862 13 1 0.000001607 -0.000006190 0.000008412 14 1 0.000007374 -0.000005723 0.000009211 15 6 -0.000044409 -0.000005822 0.000040907 16 1 0.000008242 -0.000004412 -0.000027720 17 1 0.000002136 0.000011236 0.000002433 18 16 0.000032299 0.000024205 0.000011060 19 8 0.000031464 -0.000007860 0.000019697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044409 RMS 0.000020610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053440 RMS 0.000010824 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= -8.71D-07 DEPred=-5.34D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33636 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40370 Eigenvalues --- 0.41699 0.43767 0.45227 0.45796 0.46239 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.20840904D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23159 -0.25810 -0.03997 0.08530 -0.01881 Iteration 1 RMS(Cart)= 0.00051998 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R14 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R15 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R16 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R17 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R18 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R19 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R20 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A20 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A21 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A22 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A23 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A24 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A27 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A28 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A29 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A30 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A31 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A32 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A33 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 0.00420 0.00000 -0.00010 0.00020 0.00009 0.00430 D2 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D3 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D4 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D6 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D7 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 -0.01721 0.00000 0.00039 -0.00012 0.00027 -0.01694 D10 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D11 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D12 -0.03953 0.00000 0.00033 0.00005 0.00038 -0.03915 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.08742 0.00000 -0.00054 -0.00004 -0.00059 -3.08801 D15 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D18 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33658 D19 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D20 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D21 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D22 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D23 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D24 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D25 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D26 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D27 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D28 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D29 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D30 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D31 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D32 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D33 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D34 3.13405 0.00000 0.00029 -0.00007 0.00022 3.13427 D35 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D36 -0.00967 0.00000 0.00020 -0.00004 0.00015 -0.00951 D37 -1.10445 0.00001 0.00036 0.00013 0.00049 -1.10396 D38 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D39 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D40 2.39778 0.00000 0.00076 -0.00005 0.00071 2.39849 D41 0.41511 0.00000 0.00079 -0.00001 0.00078 0.41588 D42 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D43 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D44 -1.70766 0.00000 0.00072 -0.00015 0.00058 -1.70708 D45 2.59285 0.00000 0.00076 -0.00011 0.00065 2.59350 D46 -1.43223 0.00000 -0.00088 -0.00006 -0.00093 -1.43317 D47 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002066 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.853073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001395 -1.053522 -0.141234 2 6 0 -1.710117 -1.555181 0.027971 3 6 0 -0.627857 -0.678509 0.215855 4 6 0 -0.857439 0.711214 0.210926 5 6 0 -2.156110 1.206818 0.037642 6 6 0 -3.227483 0.327519 -0.130182 7 1 0 -3.835943 -1.739445 -0.280968 8 1 0 -1.543734 -2.630736 0.022248 9 1 0 -2.331513 2.282084 0.031614 10 1 0 -4.236285 0.715769 -0.257755 11 8 0 3.111081 -0.173284 0.631807 12 6 0 0.310018 1.647486 0.342296 13 1 0 0.081986 2.682064 0.015197 14 1 0 0.717776 1.676544 1.371071 15 6 0 0.733562 -1.216937 0.456088 16 1 0 0.946970 -1.233854 1.548236 17 1 0 0.833373 -2.269950 0.133261 18 16 0 2.061561 -0.259327 -0.386662 19 8 0 1.335140 1.243023 -0.573344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 6.223728 5.051556 3.795778 4.087620 5.477319 12 C 4.300547 3.799582 2.511145 1.502271 2.523646 13 H 4.846268 4.600657 3.440580 2.192049 2.680658 14 H 4.855158 4.259417 2.948140 2.181537 3.202796 15 C 3.785948 2.503849 1.483603 2.511803 3.794718 16 H 4.298420 3.078079 2.136288 2.971124 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 S 5.130741 4.009578 2.787778 3.133628 4.485350 19 O 4.926091 4.179128 2.858055 2.388578 3.544495 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 6.403813 7.179635 5.298862 6.000908 7.454229 12 C 3.805188 5.389689 4.673544 2.734397 4.679426 13 H 4.064185 5.915033 5.555975 2.446474 4.752713 14 H 4.431557 5.927442 5.048407 3.385113 5.302725 15 C 4.291728 4.657965 2.715349 4.670975 5.379991 16 H 4.762460 5.145664 3.237827 5.040874 5.824841 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 S 5.327678 6.081321 4.334621 5.092428 6.374190 19 O 4.674619 5.976679 4.862988 3.858752 5.605209 11 12 13 14 15 11 O 0.000000 12 C 3.353353 0.000000 13 H 4.208163 1.108757 0.000000 14 H 3.113886 1.107019 1.803800 0.000000 15 C 2.602439 2.897802 3.977580 3.034745 0.000000 16 H 2.578378 3.187808 4.293346 2.924779 1.112932 17 H 3.135684 3.957765 5.010086 4.137675 1.105900 18 S 1.464983 2.689836 3.568191 2.939895 1.841419 19 O 2.571436 1.432782 1.996901 2.085625 2.733684 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 S 2.436359 2.412751 0.000000 19 O 3.284311 3.618292 1.679164 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 -3.861564 -1.577177 -0.315304 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364848 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 3.157666 -0.325124 0.527278 12 6 0 0.426613 1.614562 0.372511 13 1 0 0.234129 2.670691 0.095233 14 1 0 0.853677 1.582200 1.393324 15 6 0 0.737669 -1.266434 0.353372 16 1 0 0.969879 -1.339908 1.439326 17 1 0 0.789611 -2.307245 -0.016803 18 16 0 2.087369 -0.325065 -0.473042 19 8 0 1.418140 1.211264 -0.579901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 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 341.1030236441 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 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) = -0.789677986741E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.000007432 -0.000020812 -0.000001939 2 6 -0.000023295 -0.000008551 0.000000195 3 6 0.000016739 0.000002903 0.000000424 4 6 0.000018522 -0.000005428 0.000004734 5 6 -0.000023776 0.000006330 -0.000000424 6 6 -0.000003651 0.000021258 0.000001089 7 1 -0.000003494 0.000000958 0.000001839 8 1 0.000003186 -0.000001988 -0.000003330 9 1 0.000001776 0.000003240 -0.000002019 10 1 -0.000002147 -0.000002476 -0.000000682 11 8 -0.000011552 0.000000071 -0.000012545 12 6 -0.000005828 0.000000862 -0.000014953 13 1 0.000002103 0.000001303 0.000000006 14 1 0.000004743 0.000001424 0.000008721 15 6 -0.000012737 -0.000008826 0.000002838 16 1 0.000005405 -0.000000015 -0.000000534 17 1 0.000002816 -0.000001442 0.000002073 18 16 0.000015741 0.000008257 0.000009675 19 8 0.000008017 0.000002930 0.000004832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023776 RMS 0.000008774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025262 RMS 0.000005060 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.01D-08 DEPred=-3.85D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18811 0.21998 0.22241 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31495 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34023 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36294 0.37993 0.40569 Eigenvalues --- 0.41685 0.43135 0.44991 0.45804 0.50538 Eigenvalues --- 0.88075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.40432038D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02075 0.02167 -0.06609 0.03064 -0.00696 Iteration 1 RMS(Cart)= 0.00007626 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R14 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R15 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R16 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R17 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R19 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R20 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A20 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A21 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A22 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A23 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A24 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A27 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A28 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A29 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A33 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D2 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D3 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D4 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D7 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D10 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D11 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D12 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D15 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D16 0.08472 0.00000 -0.00009 0.00000 -0.00008 0.08464 D17 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D18 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D19 2.46489 0.00000 -0.00011 0.00014 0.00003 2.46492 D20 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D21 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83639 D22 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13894 0.00000 -0.00001 0.00010 0.00009 -3.13885 D25 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D26 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D27 2.82607 0.00000 0.00012 -0.00006 0.00006 2.82614 D28 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D29 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D30 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D31 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D32 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D35 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D36 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00953 D37 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D38 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D39 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D40 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D41 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D42 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D43 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D44 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 D45 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D46 -1.43317 0.00000 -0.00025 0.00003 -0.00022 -1.43338 D47 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.470600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,18) 1.465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.107 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4328 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1129 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,18) 1.8414 -DE/DX = 0.0 ! ! R20 R(18,19) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.3231 -DE/DX = 0.0 ! ! A20 A(4,12,14) 112.5738 -DE/DX = 0.0 ! ! A21 A(4,12,19) 108.917 -DE/DX = 0.0 ! ! A22 A(13,12,14) 108.9913 -DE/DX = 0.0 ! ! A23 A(13,12,19) 102.8278 -DE/DX = 0.0 ! ! A24 A(14,12,19) 109.7409 -DE/DX = 0.0 ! ! A25 A(3,15,16) 109.9 -DE/DX = 0.0 ! ! A26 A(3,15,17) 112.4028 -DE/DX = 0.0 ! ! A27 A(3,15,18) 113.5125 -DE/DX = 0.0 ! ! A28 A(16,15,17) 104.7547 -DE/DX = 0.0 ! ! A29 A(16,15,18) 108.5863 -DE/DX = 0.0 ! ! A30 A(17,15,18) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,18,15) 103.24 -DE/DX = 0.0 ! ! A32 A(11,18,19) 109.5521 -DE/DX = 0.0 ! ! A33 A(15,18,19) 101.781 -DE/DX = 0.0 ! ! A34 A(12,19,18) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -176.9297 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 19.2849 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 141.2276 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -162.5137 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -40.571 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.848 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) 161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,12,14) -73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,12,19) 48.1349 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,12,14) 108.4388 -DE/DX = 0.0 ! ! D32 D(5,4,12,19) -129.6133 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5451 -DE/DX = 0.0 ! ! D37 D(4,12,19,18) -63.2523 -DE/DX = 0.0 ! ! D38 D(13,12,19,18) 176.2657 -DE/DX = 0.0 ! ! D39 D(14,12,19,18) 60.3972 -DE/DX = 0.0 ! ! D40 D(3,15,18,11) 137.4236 -DE/DX = 0.0 ! ! D41 D(3,15,18,19) 23.8284 -DE/DX = 0.0 ! ! D42 D(16,15,18,11) 14.8811 -DE/DX = 0.0 ! ! D43 D(16,15,18,19) -98.7141 -DE/DX = 0.0 ! ! D44 D(17,15,18,11) -97.8084 -DE/DX = 0.0 ! ! D45 D(17,15,18,19) 148.5964 -DE/DX = 0.0 ! ! D46 D(11,18,19,12) -82.1143 -DE/DX = 0.0 ! ! D47 D(15,18,19,12) 26.6905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001395 -1.053522 -0.141234 2 6 0 -1.710117 -1.555181 0.027971 3 6 0 -0.627857 -0.678509 0.215855 4 6 0 -0.857439 0.711214 0.210926 5 6 0 -2.156110 1.206818 0.037642 6 6 0 -3.227483 0.327519 -0.130182 7 1 0 -3.835943 -1.739445 -0.280968 8 1 0 -1.543734 -2.630736 0.022248 9 1 0 -2.331513 2.282084 0.031614 10 1 0 -4.236285 0.715769 -0.257755 11 8 0 3.111081 -0.173284 0.631807 12 6 0 0.310018 1.647486 0.342296 13 1 0 0.081986 2.682064 0.015197 14 1 0 0.717776 1.676544 1.371071 15 6 0 0.733562 -1.216937 0.456088 16 1 0 0.946970 -1.233854 1.548236 17 1 0 0.833373 -2.269950 0.133261 18 16 0 2.061561 -0.259327 -0.386662 19 8 0 1.335140 1.243023 -0.573344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 6.223728 5.051556 3.795778 4.087620 5.477319 12 C 4.300547 3.799582 2.511145 1.502271 2.523646 13 H 4.846268 4.600657 3.440580 2.192049 2.680658 14 H 4.855158 4.259417 2.948140 2.181537 3.202796 15 C 3.785948 2.503849 1.483603 2.511803 3.794718 16 H 4.298420 3.078079 2.136288 2.971124 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 S 5.130741 4.009578 2.787778 3.133628 4.485350 19 O 4.926091 4.179128 2.858055 2.388578 3.544495 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 6.403813 7.179635 5.298862 6.000908 7.454229 12 C 3.805188 5.389689 4.673544 2.734397 4.679426 13 H 4.064185 5.915033 5.555975 2.446474 4.752713 14 H 4.431557 5.927442 5.048407 3.385113 5.302725 15 C 4.291728 4.657965 2.715349 4.670975 5.379991 16 H 4.762460 5.145664 3.237827 5.040874 5.824841 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 S 5.327678 6.081321 4.334621 5.092428 6.374190 19 O 4.674619 5.976679 4.862988 3.858752 5.605209 11 12 13 14 15 11 O 0.000000 12 C 3.353353 0.000000 13 H 4.208163 1.108757 0.000000 14 H 3.113886 1.107019 1.803800 0.000000 15 C 2.602439 2.897802 3.977580 3.034745 0.000000 16 H 2.578378 3.187808 4.293346 2.924779 1.112932 17 H 3.135684 3.957765 5.010086 4.137675 1.105900 18 S 1.464983 2.689836 3.568191 2.939895 1.841419 19 O 2.571436 1.432782 1.996901 2.085625 2.733684 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 S 2.436359 2.412751 0.000000 19 O 3.284311 3.618292 1.679164 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 -3.861564 -1.577177 -0.315304 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364848 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 3.157666 -0.325124 0.527278 12 6 0 0.426613 1.614562 0.372511 13 1 0 0.234129 2.670691 0.095233 14 1 0 0.853677 1.582200 1.393324 15 6 0 0.737669 -1.266434 0.353372 16 1 0 0.969879 -1.339908 1.439326 17 1 0 0.789611 -2.307245 -0.016803 18 16 0 2.087369 -0.325065 -0.473042 19 8 0 1.418140 1.211264 -0.579901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 26 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 29 11 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 30 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 31 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 32 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 33 12 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 34 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 35 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 36 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 37 13 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 40 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 41 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 42 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 43 16 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 44 17 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 45 18 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 46 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 47 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 48 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 49 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 50 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 51 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 52 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 53 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 54 19 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 55 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 56 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 57 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 26 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 29 11 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 30 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 31 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 32 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 33 12 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 34 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 35 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 36 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 37 13 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 38 14 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 39 15 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 40 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 41 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 42 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 43 16 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 44 17 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 45 18 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 46 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 47 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 48 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 49 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 50 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 51 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 52 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 53 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 54 19 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 55 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 56 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 57 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04386 0.03941 -0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 -0.20292 -0.16007 3 1PY 0.16297 0.14692 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0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.03363 52 1D+2 0.00000 0.06082 53 1D-2 0.00000 0.00000 0.10477 54 19 O 1S 0.00000 0.00000 0.00000 1.86898 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50870 57 1PZ 0.00000 1.58911 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84641 27 9 H 1S 0.85109 28 10 H 1S 0.84914 29 11 O 1S 1.88507 30 1PX 1.49436 31 1PY 1.70008 32 1PZ 1.62409 33 12 C 1S 1.09790 34 1PX 0.88610 35 1PY 1.04868 36 1PZ 0.98805 37 13 H 1S 0.84542 38 14 H 1S 0.86160 39 15 C 1S 1.13563 40 1PX 1.09588 41 1PY 1.17209 42 1PZ 1.20833 43 16 H 1S 0.79084 44 17 H 1S 0.81136 45 18 S 1S 1.83800 46 1PX 0.77483 47 1PY 0.76270 48 1PZ 1.04891 49 1D 0 0.08567 50 1D+1 0.07034 51 1D-1 0.03363 52 1D+2 0.06082 53 1D-2 0.10477 54 19 O 1S 1.86898 55 1PX 1.59200 56 1PY 1.50870 57 1PZ 1.58911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611934 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779661 19 O 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.558790 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.703598 12 C -0.020730 13 H 0.154582 14 H 0.138400 15 C -0.611934 16 H 0.209158 17 H 0.188640 18 S 1.220339 19 O -0.558790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 11 O -0.703598 12 C 0.272252 15 C -0.214137 18 S 1.220339 19 O -0.558790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030236441D+02 E-N=-6.104234593814D+02 KE=-3.436857072513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857072513D+01 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0013953937,-1.0535218296,-0.14 12341696|C,-1.7101173795,-1.5551810457,0.0279706171|C,-0.627856902,-0. 6785092462,0.2158552538|C,-0.8574394793,0.7112141188,0.2109263337|C,-2 .1561103391,1.2068177207,0.0376422246|C,-3.2274827773,0.3275194852,-0. 1301822081|H,-3.8359428608,-1.7394451346,-0.2809680988|H,-1.5437339924 ,-2.6307364415,0.0222478688|H,-2.3315134401,2.2820838726,0.0316139163| H,-4.2362853424,0.7157691341,-0.2577552597|O,3.1110814367,-0.173283756 6,0.6318066225|C,0.3100177602,1.6474860033,0.3422959083|H,0.0819859869 ,2.6820636579,0.0151970843|H,0.717776032,1.6765440394,1.371071457|C,0. 7335616508,-1.2169370327,0.4560876949|H,0.9469698156,-1.2338541532,1.5 482358217|H,0.8333727418,-2.2699498906,0.1332612082|S,2.0615606301,-0. 2593271212,-0.3866619733|O,1.3351398526,1.24302262,-0.5733443018||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.737e-009|RMSF=8.77 4e-006|Dipole=-1.5400874,-0.4388126,-0.3391915|PG=C01 [X(C8H8O2S1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:17:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0013953937,-1.0535218296,-0.1412341696 C,0,-1.7101173795,-1.5551810457,0.0279706171 C,0,-0.627856902,-0.6785092462,0.2158552538 C,0,-0.8574394793,0.7112141188,0.2109263337 C,0,-2.1561103391,1.2068177207,0.0376422246 C,0,-3.2274827773,0.3275194852,-0.1301822081 H,0,-3.8359428608,-1.7394451346,-0.2809680988 H,0,-1.5437339924,-2.6307364415,0.0222478688 H,0,-2.3315134401,2.2820838726,0.0316139163 H,0,-4.2362853424,0.7157691341,-0.2577552597 O,0,3.1110814367,-0.1732837566,0.6318066225 C,0,0.3100177602,1.6474860033,0.3422959083 H,0,0.0819859869,2.6820636579,0.0151970843 H,0,0.717776032,1.6765440394,1.371071457 C,0,0.7335616508,-1.2169370327,0.4560876949 H,0,0.9469698156,-1.2338541532,1.5482358217 H,0,0.8333727418,-2.2699498906,0.1332612082 S,0,2.0615606301,-0.2593271212,-0.3866619733 O,0,1.3351398526,1.24302262,-0.5733443018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,18) 1.465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.107 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.8414 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(4,12,13) 113.3231 calculate D2E/DX2 analytically ! ! A20 A(4,12,14) 112.5738 calculate D2E/DX2 analytically ! ! A21 A(4,12,19) 108.917 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 108.9913 calculate D2E/DX2 analytically ! ! A23 A(13,12,19) 102.8278 calculate D2E/DX2 analytically ! ! A24 A(14,12,19) 109.7409 calculate D2E/DX2 analytically ! ! A25 A(3,15,16) 109.9 calculate D2E/DX2 analytically ! ! A26 A(3,15,17) 112.4028 calculate D2E/DX2 analytically ! ! A27 A(3,15,18) 113.5125 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 108.5863 calculate D2E/DX2 analytically ! ! A30 A(17,15,18) 107.2465 calculate D2E/DX2 analytically ! ! A31 A(11,18,15) 103.24 calculate D2E/DX2 analytically ! ! A32 A(11,18,19) 109.5521 calculate D2E/DX2 analytically ! ! A33 A(15,18,19) 101.781 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7437 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7152 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4601 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 177.2531 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5331 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -176.9297 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) -177.3821 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -96.9588 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 19.2849 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 141.2276 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 81.2426 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -162.5137 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -40.571 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.848 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,9) -2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) 161.9219 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,14) -73.8131 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,19) 48.1349 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -15.8263 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,14) 108.4388 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,19) -129.6133 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.116 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5451 calculate D2E/DX2 analytically ! ! D37 D(4,12,19,18) -63.2523 calculate D2E/DX2 analytically ! ! D38 D(13,12,19,18) 176.2657 calculate D2E/DX2 analytically ! ! D39 D(14,12,19,18) 60.3972 calculate D2E/DX2 analytically ! ! D40 D(3,15,18,11) 137.4236 calculate D2E/DX2 analytically ! ! D41 D(3,15,18,19) 23.8284 calculate D2E/DX2 analytically ! ! D42 D(16,15,18,11) 14.8811 calculate D2E/DX2 analytically ! ! D43 D(16,15,18,19) -98.7141 calculate D2E/DX2 analytically ! ! D44 D(17,15,18,11) -97.8084 calculate D2E/DX2 analytically ! ! D45 D(17,15,18,19) 148.5964 calculate D2E/DX2 analytically ! ! D46 D(11,18,19,12) -82.1143 calculate D2E/DX2 analytically ! ! D47 D(15,18,19,12) 26.6905 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 -3.001395 -1.053522 -0.141234 2 6 0 -1.710117 -1.555181 0.027971 3 6 0 -0.627857 -0.678509 0.215855 4 6 0 -0.857439 0.711214 0.210926 5 6 0 -2.156110 1.206818 0.037642 6 6 0 -3.227483 0.327519 -0.130182 7 1 0 -3.835943 -1.739445 -0.280968 8 1 0 -1.543734 -2.630736 0.022248 9 1 0 -2.331513 2.282084 0.031614 10 1 0 -4.236285 0.715769 -0.257755 11 8 0 3.111081 -0.173284 0.631807 12 6 0 0.310018 1.647486 0.342296 13 1 0 0.081986 2.682064 0.015197 14 1 0 0.717776 1.676544 1.371071 15 6 0 0.733562 -1.216937 0.456088 16 1 0 0.946970 -1.233854 1.548236 17 1 0 0.833373 -2.269950 0.133261 18 16 0 2.061561 -0.259327 -0.386662 19 8 0 1.335140 1.243023 -0.573344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887255 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411200 2.157665 11 O 6.223728 5.051556 3.795778 4.087620 5.477319 12 C 4.300547 3.799582 2.511145 1.502271 2.523646 13 H 4.846268 4.600657 3.440580 2.192049 2.680658 14 H 4.855158 4.259417 2.948140 2.181537 3.202796 15 C 3.785948 2.503849 1.483603 2.511803 3.794718 16 H 4.298420 3.078079 2.136288 2.971124 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 S 5.130741 4.009578 2.787778 3.133628 4.485350 19 O 4.926091 4.179128 2.858055 2.388578 3.544495 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 H 2.156215 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482989 0.000000 11 O 6.403813 7.179635 5.298862 6.000908 7.454229 12 C 3.805188 5.389689 4.673544 2.734397 4.679426 13 H 4.064185 5.915033 5.555975 2.446474 4.752713 14 H 4.431557 5.927442 5.048407 3.385113 5.302725 15 C 4.291728 4.657965 2.715349 4.670975 5.379991 16 H 4.762460 5.145664 3.237827 5.040874 5.824841 17 H 4.827711 4.717577 2.406892 5.545074 5.896511 18 S 5.327678 6.081321 4.334621 5.092428 6.374190 19 O 4.674619 5.976679 4.862988 3.858752 5.605209 11 12 13 14 15 11 O 0.000000 12 C 3.353353 0.000000 13 H 4.208163 1.108757 0.000000 14 H 3.113886 1.107019 1.803800 0.000000 15 C 2.602439 2.897802 3.977580 3.034745 0.000000 16 H 2.578378 3.187808 4.293346 2.924779 1.112932 17 H 3.135684 3.957765 5.010086 4.137675 1.105900 18 S 1.464983 2.689836 3.568191 2.939895 1.841419 19 O 2.571436 1.432782 1.996901 2.085625 2.733684 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 S 2.436359 2.412751 0.000000 19 O 3.284311 3.618292 1.679164 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097762 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 -3.861564 -1.577177 -0.315304 8 1 0 -1.601598 -2.569752 -0.096420 9 1 0 -2.192703 2.364848 0.141917 10 1 0 -4.163277 0.888362 -0.177551 11 8 0 3.157666 -0.325124 0.527278 12 6 0 0.426613 1.614562 0.372511 13 1 0 0.234129 2.670691 0.095233 14 1 0 0.853677 1.582200 1.393324 15 6 0 0.737669 -1.266434 0.353372 16 1 0 0.969879 -1.339908 1.439326 17 1 0 0.789611 -2.307245 -0.016803 18 16 0 2.087369 -0.325065 -0.473042 19 8 0 1.418140 1.211264 -0.579901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665335573851 -1.759679567454 -0.306913398316 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 -3.259519565312 -2.815366125217 -0.076899043165 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 -1.143892372719 -1.257062604751 0.309327922259 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 -1.472852402663 1.381906133657 0.422679954556 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 -3.893220369601 2.427054855716 0.184744341036 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 -5.987806527814 0.861318856137 -0.164239462392 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 -7.297298599348 -2.980432386263 -0.595837394993 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 -3.026581472867 -4.856126642595 -0.182207049682 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.143608857186 4.468916008699 0.268184226713 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 H10 Shell 10 S 6 bf 28 - 28 -7.867453663105 1.678761452227 -0.335522739701 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 O11 Shell 11 SP 6 bf 29 - 32 5.967123159252 -0.614394543669 0.996410205179 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 C12 Shell 12 SP 6 bf 33 - 36 0.806182606648 3.051079123646 0.703943978364 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 H13 Shell 13 S 6 bf 37 - 37 0.442439090199 5.046874426554 0.179963501803 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 1.613215510819 2.989925542112 2.633001650068 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 C15 Shell 15 SP 6 bf 39 - 42 1.393993259553 -2.393213398233 0.667776141830 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 H16 Shell 16 S 6 bf 43 - 43 1.832805148921 -2.532058447680 2.719932806839 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 H17 Shell 17 S 6 bf 44 - 44 1.492148031655 -4.360061366310 -0.031753395124 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 S18 Shell 18 SPD 6 bf 45 - 53 3.944555136207 -0.614283076292 -0.893920737627 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 O19 Shell 19 SP 6 bf 54 - 57 2.679896629017 2.288957917785 -1.095854256294 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 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 341.1030236441 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo irced product opt and freq.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) = -0.789677986749E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 26 8 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 29 11 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 30 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 31 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 32 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 33 12 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 34 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 35 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 36 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 37 13 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 40 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 41 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 42 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 43 16 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 44 17 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 45 18 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 46 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 47 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 48 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 49 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 50 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 51 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 52 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 53 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 54 19 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 55 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 56 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 57 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 26 8 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 29 11 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 30 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 31 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 32 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 33 12 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 34 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 35 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 36 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 37 13 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 38 14 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 39 15 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 40 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 41 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 42 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 43 16 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 44 17 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 45 18 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 46 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 47 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 48 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 49 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 50 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 51 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 52 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 53 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 54 19 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 55 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 56 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 57 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04386 0.03941 -0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 -0.20292 -0.16007 3 1PY 0.16297 0.14692 0.20915 -0.15626 -0.11265 4 1PZ 0.03359 0.05037 -0.02941 -0.03825 0.04209 5 2 C 1S -0.02851 -0.07718 -0.02634 -0.15241 0.04468 6 1PX -0.04226 0.01725 0.28551 0.02476 0.05346 7 1PY 0.25419 0.16368 0.03828 0.20122 -0.19300 8 1PZ -0.00356 0.07824 -0.00014 0.01499 0.10871 9 3 C 1S -0.06735 -0.02088 0.04978 0.24098 -0.01277 10 1PX -0.20585 -0.05650 -0.10244 0.10637 -0.13915 11 1PY 0.07921 -0.11048 -0.20080 -0.03971 0.13042 12 1PZ -0.06009 0.13037 -0.11319 0.00716 0.19606 13 4 C 1S -0.06883 -0.06151 0.07096 -0.17189 0.13834 14 1PX -0.17983 -0.16732 -0.08914 -0.11994 -0.11039 15 1PY -0.12332 0.05273 0.20613 -0.14746 -0.10538 16 1PZ -0.07954 0.15603 -0.08145 -0.02469 0.11181 17 5 C 1S -0.03857 -0.00065 -0.09827 0.15339 -0.04269 18 1PX 0.01338 0.08691 0.26108 -0.02159 0.09920 19 1PY -0.25876 -0.11425 -0.00215 0.28917 -0.06193 20 1PZ -0.03409 0.07933 -0.00698 0.01131 0.08539 21 6 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 22 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 23 1PY -0.10021 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0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98805 37 13 H 1S 0.00000 0.84542 38 14 H 1S 0.00000 0.00000 0.86160 39 15 C 1S 0.00000 0.00000 0.00000 1.13563 40 1PX 0.00000 0.00000 0.00000 0.00000 1.09588 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.17209 42 1PZ 0.00000 1.20833 43 16 H 1S 0.00000 0.00000 0.79084 44 17 H 1S 0.00000 0.00000 0.00000 0.81136 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83800 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.77483 47 1PY 0.00000 0.76270 48 1PZ 0.00000 0.00000 1.04891 49 1D 0 0.00000 0.00000 0.00000 0.08567 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07034 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.03363 52 1D+2 0.00000 0.06082 53 1D-2 0.00000 0.00000 0.10477 54 19 O 1S 0.00000 0.00000 0.00000 1.86898 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50870 57 1PZ 0.00000 1.58911 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85412 26 8 H 1S 0.84641 27 9 H 1S 0.85109 28 10 H 1S 0.84914 29 11 O 1S 1.88507 30 1PX 1.49436 31 1PY 1.70008 32 1PZ 1.62409 33 12 C 1S 1.09790 34 1PX 0.88610 35 1PY 1.04868 36 1PZ 0.98805 37 13 H 1S 0.84542 38 14 H 1S 0.86160 39 15 C 1S 1.13563 40 1PX 1.09588 41 1PY 1.17209 42 1PZ 1.20833 43 16 H 1S 0.79084 44 17 H 1S 0.81136 45 18 S 1S 1.83800 46 1PX 0.77483 47 1PY 0.76270 48 1PZ 1.04891 49 1D 0 0.08567 50 1D+1 0.07034 51 1D-1 0.03363 52 1D+2 0.06082 53 1D-2 0.10477 54 19 O 1S 1.86898 55 1PX 1.59200 56 1PY 1.50870 57 1PZ 1.58911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779661 19 O 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.558790 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.703598 12 C -0.020730 13 H 0.154582 14 H 0.138400 15 C -0.611935 16 H 0.209158 17 H 0.188640 18 S 1.220339 19 O -0.558790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 11 O -0.703598 12 C 0.272252 15 C -0.214137 18 S 1.220339 19 O -0.558790 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.181975 8 H 0.180918 9 H 0.173439 10 H 0.194149 11 O -0.817162 12 C 0.101601 13 H 0.129596 14 H 0.108385 15 C -0.820992 16 H 0.207808 17 H 0.214073 18 S 1.587655 19 O -0.760381 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067778 6 C -0.069595 11 O -0.817162 12 C 0.339582 15 C -0.399112 18 S 1.587655 19 O -0.760381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030236441D+02 E-N=-6.104234594010D+02 KE=-3.436857072473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857072473D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.2992 -1.2612 -0.9261 0.0707 0.3030 0.7652 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8174557 35.3994621 54.1961492 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 -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 12 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 13 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 16 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 17 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 18 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 19 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 -0.07 0.00 -0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 -0.04 -0.05 -0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 -0.02 -0.04 -0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 0.01 0.01 -0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 -0.05 0.04 0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.13 0.05 0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 -0.10 0.00 -0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 0.07 0.03 -0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 -0.05 0.06 0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 0.11 0.21 -0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 12 6 0.02 -0.13 0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 13 1 0.11 -0.06 0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 14 1 -0.05 -0.37 0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 6 -0.02 0.02 0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 16 1 -0.14 0.24 0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 17 1 0.05 -0.04 0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 18 16 0.02 -0.05 0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 19 8 0.04 -0.02 0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 8 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 11 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 12 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 13 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 16 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 17 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 10 11 12 A A A Frequencies -- 445.6494 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 8 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 11 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 12 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 13 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 16 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 17 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 12 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 13 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 16 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 17 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 18 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 17 18 A A A Frequencies -- 742.8813 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 12 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 16 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 17 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 8 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 10 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 11 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 16 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 17 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 19 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 13 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 17 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6593 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4051 150.8169 78.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 8 1 0.09 -0.02 -0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 9 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 10 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 11 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 12 6 -0.06 0.04 0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 13 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 14 1 0.09 -0.09 -0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 15 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 16 1 0.65 -0.06 -0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 17 1 -0.60 -0.03 0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 18 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 19 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 12 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 13 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 17 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 13 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 14 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 15 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 16 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 17 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8426 18.3203 26.1505 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 8 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 9 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 13 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 14 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 15 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 16 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 17 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 18 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 13 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 16 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 17 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 40 41 42 A A A Frequencies -- 1490.2007 1532.3527 1638.8135 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 9 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 13 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 16 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 17 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9507 2652.9850 2655.3727 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7518 87.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 13 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 14 1 0.02 0.07 -0.02 0.12 0.01 0.30 0.28 0.01 0.68 15 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 16 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 17 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.23 0.07 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0088 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9357 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 16 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 17 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1064 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3222 135.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066512620.916213181.08835 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643980D-46 -46.191127 -106.359001 Total V=0 0.153439D+17 16.185936 37.269496 Vib (Bot) 0.843707D-60 -60.073808 -138.325055 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303442 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007432 -0.000020811 -0.000001939 2 6 -0.000023295 -0.000008552 0.000000197 3 6 0.000016738 0.000002902 0.000000425 4 6 0.000018523 -0.000005426 0.000004735 5 6 -0.000023775 0.000006329 -0.000000425 6 6 -0.000003652 0.000021258 0.000001088 7 1 -0.000003495 0.000000958 0.000001840 8 1 0.000003186 -0.000001988 -0.000003330 9 1 0.000001776 0.000003240 -0.000002020 10 1 -0.000002147 -0.000002476 -0.000000682 11 8 -0.000011554 0.000000074 -0.000012546 12 6 -0.000005829 0.000000862 -0.000014953 13 1 0.000002103 0.000001303 0.000000006 14 1 0.000004744 0.000001424 0.000008721 15 6 -0.000012738 -0.000008825 0.000002836 16 1 0.000005405 -0.000000015 -0.000000534 17 1 0.000002816 -0.000001442 0.000002074 18 16 0.000015744 0.000008255 0.000009678 19 8 0.000008017 0.000002929 0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023775 RMS 0.000008774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025262 RMS 0.000005061 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010497 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R14 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R15 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R16 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R17 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R20 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A20 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A21 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A22 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A23 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A24 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A27 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A28 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A30 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A33 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D2 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D3 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D4 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D7 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D11 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D18 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D19 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D20 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D21 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D22 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D27 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D28 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D29 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D30 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D31 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D32 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D36 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D38 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D39 1.05413 0.00000 0.00000 0.00028 0.00028 1.05441 D40 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D41 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D42 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D43 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D44 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D45 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D46 -1.43317 0.00000 0.00000 -0.00019 -0.00019 -1.43336 D47 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.648598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,18) 1.465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.107 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4328 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1129 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,18) 1.8414 -DE/DX = 0.0 ! ! R20 R(18,19) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.3231 -DE/DX = 0.0 ! ! A20 A(4,12,14) 112.5738 -DE/DX = 0.0 ! ! A21 A(4,12,19) 108.917 -DE/DX = 0.0 ! ! A22 A(13,12,14) 108.9913 -DE/DX = 0.0 ! ! A23 A(13,12,19) 102.8278 -DE/DX = 0.0 ! ! A24 A(14,12,19) 109.7409 -DE/DX = 0.0 ! ! A25 A(3,15,16) 109.9 -DE/DX = 0.0 ! ! A26 A(3,15,17) 112.4028 -DE/DX = 0.0 ! ! A27 A(3,15,18) 113.5125 -DE/DX = 0.0 ! ! A28 A(16,15,17) 104.7547 -DE/DX = 0.0 ! ! A29 A(16,15,18) 108.5863 -DE/DX = 0.0 ! ! A30 A(17,15,18) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,18,15) 103.24 -DE/DX = 0.0 ! ! A32 A(11,18,19) 109.5521 -DE/DX = 0.0 ! ! A33 A(15,18,19) 101.781 -DE/DX = 0.0 ! ! A34 A(12,19,18) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -176.9297 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 19.2849 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 141.2276 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -162.5137 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -40.571 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.848 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) 161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,12,14) -73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,12,19) 48.1349 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,12,14) 108.4388 -DE/DX = 0.0 ! ! D32 D(5,4,12,19) -129.6133 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5451 -DE/DX = 0.0 ! ! D37 D(4,12,19,18) -63.2523 -DE/DX = 0.0 ! ! D38 D(13,12,19,18) 176.2657 -DE/DX = 0.0 ! ! D39 D(14,12,19,18) 60.3972 -DE/DX = 0.0 ! ! D40 D(3,15,18,11) 137.4236 -DE/DX = 0.0 ! ! D41 D(3,15,18,19) 23.8284 -DE/DX = 0.0 ! ! D42 D(16,15,18,11) 14.8811 -DE/DX = 0.0 ! ! D43 D(16,15,18,19) -98.7141 -DE/DX = 0.0 ! ! D44 D(17,15,18,11) -97.8084 -DE/DX = 0.0 ! ! D45 D(17,15,18,19) 148.5964 -DE/DX = 0.0 ! ! D46 D(11,18,19,12) -82.1143 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:17:38 2017.