Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9720. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo D A Product PM6 Optimised.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07527 -0.16129 0. C -1.21275 -0.662 0.19784 C -2.28848 0.21741 0.40293 C -2.0575 1.60749 0.39403 C -0.76313 2.10168 0.19189 C 0.30266 1.21952 0.00113 H -3.89582 -0.25465 1.73568 H 0.90621 -0.84832 -0.15532 H -1.38085 -1.73725 0.19879 C -3.65421 -0.30365 0.65133 C -3.22853 2.53628 0.54705 H -0.5863 3.17663 0.17989 H 1.30871 1.60607 -0.15161 H -3.00393 3.58064 0.25024 S -4.93871 0.62378 -0.28972 O -4.2478 2.15395 -0.38432 O -6.07939 0.6519 0.6274 H -3.64118 2.53425 1.57399 H -3.75751 -1.3729 0.38994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4827 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5025 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.112 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8427 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1056 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1087 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1068 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6816 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2459 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8542 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.8999 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1843 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8022 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.0124 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.419 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.658 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.9142 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0404 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.7774 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.1333 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1484 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.993 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8583 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9577 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0305 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0111 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.3653 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 112.3117 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.7266 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.9259 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.647 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.5109 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3997 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.8647 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5796 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.7955 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.006 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7221 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.5547 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.467 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.75 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.9061 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1704 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8022 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8004 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1686 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4256 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8849 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6037 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0859 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6154 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.3021 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7536 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3289 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.4703 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.0148 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.4554 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.0595 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 101.3665 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -136.8776 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -15.2432 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -77.5457 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 44.2102 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 165.8447 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1207 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.676 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.5454 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2513 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -163.9132 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -50.1551 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 71.7361 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 13.5434 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 127.3015 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -110.8073 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.57 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.7403 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.2269 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.4627 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -30.1575 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -143.9619 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 92.4155 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -21.3889 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -154.7241 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 91.4714 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 60.9936 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -178.4773 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -62.6165 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -20.886 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 88.1379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.075269 -0.161290 0.000000 2 6 0 -1.212746 -0.661999 0.197837 3 6 0 -2.288475 0.217411 0.402929 4 6 0 -2.057497 1.607491 0.394027 5 6 0 -0.763134 2.101684 0.191893 6 6 0 0.302660 1.219520 0.001130 7 1 0 -3.895817 -0.254651 1.735678 8 1 0 0.906210 -0.848322 -0.155322 9 1 0 -1.380852 -1.737249 0.198788 10 6 0 -3.654209 -0.303651 0.651329 11 6 0 -3.228533 2.536282 0.547045 12 1 0 -0.586295 3.176629 0.179893 13 1 0 1.308714 1.606072 -0.151605 14 1 0 -3.003931 3.580638 0.250237 15 16 0 -4.938711 0.623785 -0.289718 16 8 0 -4.247804 2.153951 -0.384315 17 8 0 -6.079392 0.651897 0.627398 18 1 0 -3.641183 2.534248 1.573990 19 1 0 -3.757510 -1.372903 0.389936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427561 1.404499 0.000000 4 C 2.798667 2.429543 1.409167 0.000000 5 C 2.420908 2.800023 2.433451 1.400164 0.000000 6 C 1.399409 2.423894 2.807071 2.423888 1.396610 7 H 4.334838 3.119256 2.140703 2.940582 4.212991 8 H 1.089312 2.156250 3.413714 3.887976 3.407316 9 H 2.154867 1.088312 2.164751 3.418077 3.888320 10 C 3.788602 2.508946 1.482713 2.503629 3.788804 11 C 4.300147 3.796623 2.506320 1.502462 2.528478 12 H 3.407599 3.889451 3.421130 2.161593 1.089460 13 H 2.160541 3.409401 3.895594 3.410146 2.157817 14 H 4.852434 4.605546 3.441873 2.193108 2.685494 15 S 5.083333 3.971620 2.769233 3.120349 4.455511 16 O 4.919045 4.180915 2.865120 2.387861 3.532375 17 O 6.239772 5.059159 3.822331 4.140442 5.527580 18 H 4.853389 4.243477 2.927275 2.181571 3.221874 19 H 4.038595 2.649172 2.165025 3.431153 4.591107 6 7 8 9 10 6 C 0.000000 7 H 4.775882 0.000000 8 H 2.159796 5.194977 0.000000 9 H 3.408191 3.299269 2.479161 0.000000 10 C 4.289478 1.112020 4.663129 2.725463 0.000000 11 C 3.808045 3.106030 5.389338 4.668862 2.873551 12 H 2.156959 5.014687 4.305830 4.977738 4.663335 13 H 1.088529 5.840485 2.487182 4.305152 5.377950 14 H 4.070685 4.208496 5.921939 5.560302 3.958717 15 S 5.283130 2.441620 6.028952 4.297846 1.842730 16 O 4.661379 3.227945 5.969082 4.868353 2.732164 17 O 6.437779 2.611152 7.187624 5.288478 2.606752 18 H 4.444805 2.805163 5.925461 5.024536 2.984149 19 H 4.832888 1.755175 4.724698 2.412009 1.105576 11 12 13 14 15 11 C 0.000000 12 H 2.743404 0.000000 13 H 4.684017 2.483465 0.000000 14 H 1.108702 2.452170 4.760178 0.000000 15 S 2.698616 5.067650 6.325684 3.574620 0.000000 16 O 1.432662 3.843286 5.588311 1.996325 1.681579 17 O 3.418298 6.062066 7.490087 4.263594 1.463914 18 H 1.106752 3.418845 5.323596 1.803703 2.967635 19 H 3.947940 5.549681 5.902049 5.012481 2.417422 16 17 18 19 16 O 0.000000 17 O 2.575741 0.000000 18 H 2.085084 3.222444 0.000000 19 H 3.643975 3.089877 4.084280 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 2.980914 -0.947971 -0.189164 2 6 0 1.708934 -1.497487 -0.019077 3 6 0 0.603051 -0.661675 0.206886 4 6 0 0.787614 0.734775 0.247108 5 6 0 2.066186 1.278139 0.072558 6 6 0 3.162129 0.438757 -0.139261 7 1 0 -0.997100 -1.231976 1.509531 8 1 0 3.835382 -1.601424 -0.360873 9 1 0 1.576767 -2.577112 -0.056034 10 6 0 -0.746284 -1.235822 0.426173 11 6 0 -0.414796 1.618542 0.421921 12 1 0 2.207169 2.358126 0.098534 13 1 0 4.155797 0.863376 -0.270476 14 1 0 -0.223032 2.679300 0.162618 15 16 0 -2.054265 -0.319723 -0.493393 16 8 0 -1.414102 1.234800 -0.530262 17 8 0 -3.201745 -0.360757 0.414710 18 1 0 -0.834445 1.567719 1.444766 19 1 0 -0.812017 -2.298334 0.127771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187127 0.6905355 0.5684687 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.633110969497 -1.791405730031 -0.357468853825 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 3.229416475905 -2.829840830099 -0.036050993886 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 1.139601995706 -1.250384057553 0.390958350644 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 1.488373888730 1.388523254791 0.466966839987 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 3.904525690019 2.415333523732 0.137114501287 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 5.975557517437 0.829130725587 -0.263165103664 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 -1.884245524798 -2.328096384325 2.852600578855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.247822513603 -3.026252355154 -0.681951510787 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 2.979658040399 -4.870035702050 -0.105888634302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.410272251630 -2.335364934814 0.805350448766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.783851077351 3.058600832265 0.797314791810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.170945275991 4.456213060250 0.186201844812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.853318507906 1.631543460264 -0.511126078693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.421468657585 5.063144046812 0.307302935369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.881997701072 -0.604188567323 -0.932376964567 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.672264856161 2.333433691918 -1.002050246071 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.050420802536 -0.681732728204 0.783688741241 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.576871949684 2.962559007817 2.730212072008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.534488968981 -4.343222469419 0.241452377740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668515038 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) = -0.788722059482E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-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 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= 57 RMS=1.25D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.15D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.80D-04 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 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 0.03082 0.30219 -0.22918 -0.15382 0.35749 2 1PX -0.01765 -0.09684 0.04773 -0.06046 -0.04626 3 1PY 0.00772 0.06941 -0.04220 -0.11347 -0.02787 4 1PZ 0.00307 0.01922 -0.01023 0.00358 0.00553 5 2 C 1S 0.06072 0.31985 -0.18964 0.18543 0.29809 6 1PX -0.02554 0.00047 -0.04191 -0.16791 0.10228 7 1PY 0.02485 0.12437 -0.05124 -0.00264 0.00485 8 1PZ 0.00450 0.00713 0.00216 0.02794 -0.01729 9 3 C 1S 0.16179 0.36636 -0.05406 0.40521 -0.03686 10 1PX -0.04839 0.09412 -0.09507 -0.10377 0.07480 11 1PY 0.02251 0.06067 0.05189 -0.10689 -0.16873 12 1PZ 0.00185 -0.01198 0.01064 0.01591 -0.02847 13 4 C 1S 0.13836 0.38673 0.06260 -0.00691 -0.39686 14 1PX -0.04568 0.06102 -0.15190 -0.11128 0.00369 15 1PY -0.02791 -0.06367 0.06642 -0.16756 -0.10360 16 1PZ -0.00255 -0.01723 0.00569 0.01738 -0.01844 17 5 C 1S 0.04814 0.32925 -0.11851 -0.29847 -0.26223 18 1PX -0.02323 -0.03695 -0.06250 -0.06751 0.14751 19 1PY -0.01915 -0.11790 0.06660 0.03248 -0.03025 20 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02761 21 6 C 1S 0.02880 0.30164 -0.21272 -0.33314 0.10971 22 1PX -0.01752 -0.11331 0.04743 0.04895 0.05334 23 1PY -0.00498 -0.04306 0.04327 -0.01815 -0.15361 24 1PZ 0.00215 0.01490 -0.00567 -0.00780 -0.01728 25 7 H 1S 0.09895 0.02960 -0.00323 0.17470 -0.01940 26 8 H 1S 0.00656 0.08522 -0.07512 -0.05973 0.15281 27 9 H 1S 0.02073 0.09268 -0.06097 0.09867 0.12770 28 10 C 1S 0.23485 0.08870 -0.00202 0.43910 -0.02212 29 1PX -0.04808 0.10045 0.01276 0.11234 -0.00022 30 1PY 0.07128 0.02478 0.03132 0.01361 -0.02598 31 1PZ -0.03117 -0.00378 -0.00086 -0.01422 -0.01594 32 11 C 1S 0.15809 0.18674 0.35684 -0.09998 -0.26156 33 1PX -0.04325 0.04695 -0.10973 0.03400 -0.18839 34 1PY -0.07044 -0.05135 -0.06274 -0.03294 0.00347 35 1PZ -0.03865 -0.02782 -0.10839 0.04597 -0.06764 36 12 H 1S 0.01416 0.09823 -0.02468 -0.12508 -0.12707 37 13 H 1S 0.00589 0.08463 -0.06888 -0.13344 0.04512 38 14 H 1S 0.04245 0.07004 0.12982 -0.06350 -0.12512 39 15 S 1S 0.57436 -0.15512 -0.07987 0.02131 0.06550 40 1PX -0.07161 0.12560 0.19020 0.13913 0.07444 41 1PY 0.05978 0.00893 0.12898 -0.10040 0.12317 42 1PZ 0.23093 -0.07337 -0.07944 0.00416 -0.04563 43 1D 0 -0.01031 -0.00221 -0.01195 -0.00180 -0.01381 44 1D+1 -0.04494 0.02887 0.03580 0.02807 0.00938 45 1D-1 -0.00797 0.00335 0.00620 -0.00723 -0.00093 46 1D+2 0.02838 -0.01396 -0.02906 -0.00170 -0.02536 47 1D-2 0.00979 -0.00137 0.01289 -0.01702 0.01399 48 16 O 1S 0.31778 0.08615 0.59064 -0.22810 0.42036 49 1PX 0.00152 0.07641 0.13971 -0.01517 -0.07411 50 1PY -0.12363 0.02166 -0.01133 -0.02588 -0.08723 51 1PZ 0.08771 0.03631 0.14009 -0.03894 -0.01483 52 17 O 1S 0.47277 -0.25350 -0.32829 -0.18036 -0.13634 53 1PX 0.23048 -0.09110 -0.09272 -0.02288 -0.01860 54 1PY 0.01608 -0.00231 0.01630 -0.02172 0.02066 55 1PZ -0.14822 0.07377 0.08308 0.04214 0.01468 56 18 H 1S 0.06926 0.06542 0.13099 -0.02713 -0.11042 57 19 H 1S 0.08054 0.03124 -0.01730 0.19318 0.00579 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S 0.17382 0.28158 0.23896 -0.00891 -0.21957 2 1PX -0.10728 0.14774 0.04872 -0.15953 -0.08253 3 1PY -0.16598 0.07251 -0.05633 -0.24044 0.11953 4 1PZ 0.00811 -0.01863 -0.01234 0.01048 0.01784 5 2 C 1S 0.32159 -0.12990 -0.10616 0.29636 0.15558 6 1PX 0.07393 0.14235 0.21252 0.10413 -0.21886 7 1PY -0.00093 -0.05813 0.04911 -0.17986 0.00892 8 1PZ -0.01012 -0.02391 -0.03722 -0.02995 0.02799 9 3 C 1S 0.03629 -0.19469 -0.09654 -0.27785 0.12586 10 1PX 0.16233 -0.19861 -0.00243 0.06810 0.12729 11 1PY -0.00940 -0.07083 0.26415 -0.21020 -0.11526 12 1PZ -0.02004 0.03662 -0.00778 -0.03372 -0.05079 13 4 C 1S 0.06081 -0.17408 0.25674 -0.08908 -0.17725 14 1PX -0.13282 -0.18335 -0.07187 0.15285 -0.13969 15 1PY 0.02578 0.13281 -0.01072 0.31351 -0.07145 16 1PZ 0.02314 0.04215 0.02149 -0.00811 0.04294 17 5 C 1S -0.28280 -0.14750 -0.15909 0.29614 -0.08838 18 1PX -0.13761 0.12725 -0.20075 -0.07585 0.25645 19 1PY 0.02517 0.02430 -0.04842 0.17451 -0.01266 20 1PZ 0.02248 -0.01731 0.03222 0.02048 -0.03234 21 6 C 1S -0.28152 0.25236 -0.13759 -0.21486 0.20194 22 1PX 0.03518 0.12514 0.02711 -0.12416 0.07232 23 1PY -0.14749 -0.12663 -0.21030 0.13571 0.16088 24 1PZ -0.01317 -0.02607 -0.01488 0.02624 -0.00022 25 7 H 1S -0.11967 0.16412 -0.08371 0.03768 -0.18888 26 8 H 1S 0.08578 0.16988 0.14991 0.00679 -0.18706 27 9 H 1S 0.14054 -0.03235 -0.09212 0.23356 0.07975 28 10 C 1S -0.28640 0.31239 -0.14562 0.07590 -0.24471 29 1PX 0.05556 -0.08792 -0.14105 -0.16003 0.04929 30 1PY -0.01418 -0.04062 0.14324 -0.10427 0.12488 31 1PZ 0.02117 0.02604 -0.06541 -0.03027 -0.12442 32 11 C 1S 0.31612 0.32927 -0.01611 0.07256 0.21351 33 1PX 0.00069 -0.02272 0.18230 0.05138 -0.05791 34 1PY 0.03981 0.06796 -0.11715 0.11140 0.06488 35 1PZ 0.00538 0.05844 0.09857 0.03177 0.19054 36 12 H 1S -0.12243 -0.04089 -0.11559 0.23104 -0.02775 37 13 H 1S -0.13981 0.15257 -0.09413 -0.13353 0.17223 38 14 H 1S 0.15459 0.16840 -0.06450 0.10069 0.10415 39 15 S 1S -0.20815 0.00454 0.34670 0.20728 0.26396 40 1PX -0.19768 0.07304 0.12416 0.06900 0.00259 41 1PY -0.02245 -0.17528 0.07638 -0.03444 0.07860 42 1PZ 0.02468 0.07025 -0.03679 -0.00276 -0.03212 43 1D 0 0.01544 0.01133 -0.01280 -0.00286 -0.00539 44 1D+1 -0.03381 0.02109 0.01737 0.01344 -0.00242 45 1D-1 0.01241 -0.00375 -0.00401 -0.00722 0.01463 46 1D+2 0.02760 0.01450 -0.02147 -0.01442 -0.00336 47 1D-2 0.00174 -0.02552 0.01194 -0.00637 0.00880 48 16 O 1S -0.08372 -0.24308 -0.18646 -0.04576 -0.21343 49 1PX 0.12540 0.14194 -0.11614 -0.04449 -0.06448 50 1PY 0.17186 0.11877 -0.27790 -0.04798 -0.13051 51 1PZ 0.09447 0.11666 -0.06989 -0.01422 0.10101 52 17 O 1S 0.31525 -0.07377 -0.32438 -0.21790 -0.23227 53 1PX -0.00608 0.01694 0.07908 0.06248 0.10075 54 1PY 0.00098 -0.04314 0.02464 -0.01175 0.04706 55 1PZ -0.02634 0.02773 -0.04611 -0.02820 -0.09755 56 18 H 1S 0.13827 0.17869 0.00811 0.03657 0.21475 57 19 H 1S -0.12284 0.16057 -0.13166 0.10641 -0.16635 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 1 1 C 1S 0.04051 -0.03245 0.00472 0.16901 -0.07555 2 1PX 0.23240 0.07031 -0.19028 0.19246 0.17179 3 1PY -0.16724 -0.12537 -0.21911 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.59775 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46045 54 1PY 0.00000 0.00000 0.00000 1.69507 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65940 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86359 57 19 H 1S 0.00000 0.81069 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 1.04104 9 3 C 1S 1.08015 10 1PX 0.91933 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10299 14 1PX 0.97855 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98389 21 6 C 1S 1.10544 22 1PX 1.05209 23 1PY 0.99097 24 1PZ 1.01858 25 7 H 1S 0.79209 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09464 30 1PY 1.17679 31 1PZ 1.20489 32 11 C 1S 1.09755 33 1PX 0.88350 34 1PY 1.05142 35 1PZ 0.98556 36 12 H 1S 0.85089 37 13 H 1S 0.84898 38 14 H 1S 0.84572 39 15 S 1S 1.83999 40 1PX 0.75962 41 1PY 0.76050 42 1PZ 1.06309 43 1D 0 0.08269 44 1D+1 0.06927 45 1D-1 0.02898 46 1D+2 0.06666 47 1D-2 0.10859 48 16 O 1S 1.86895 49 1PX 1.59222 50 1PY 1.50321 51 1PZ 1.59775 52 17 O 1S 1.88471 53 1PX 1.46045 54 1PY 1.69507 55 1PZ 1.65940 56 18 H 1S 0.86359 57 19 H 1S 0.81069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206680 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907005 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102335 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123444 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.792086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846069 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018039 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845717 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779400 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562132 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863593 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810692 Mulliken charges: 1 1 C -0.110841 2 C -0.206680 3 C 0.092995 4 C -0.102335 5 C -0.123444 6 C -0.167080 7 H 0.207914 8 H 0.146013 9 H 0.153931 10 C -0.611403 11 C -0.018039 12 H 0.149115 13 H 0.151021 14 H 0.154283 15 S 1.220600 16 O -0.562132 17 O -0.699634 18 H 0.136407 19 H 0.189308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C -0.052749 3 C 0.092995 4 C -0.102335 5 C 0.025671 6 C -0.016059 10 C -0.214181 11 C 0.272650 15 S 1.220600 16 O -0.562132 17 O -0.699634 APT charges: 1 1 C -0.110841 2 C -0.206680 3 C 0.092995 4 C -0.102335 5 C -0.123444 6 C -0.167080 7 H 0.207914 8 H 0.146013 9 H 0.153931 10 C -0.611403 11 C -0.018039 12 H 0.149115 13 H 0.151021 14 H 0.154283 15 S 1.220600 16 O -0.562132 17 O -0.699634 18 H 0.136407 19 H 0.189308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C -0.052749 3 C 0.092995 4 C -0.102335 5 C 0.025671 6 C -0.016059 10 C -0.214181 11 C 0.272650 15 S 1.220600 16 O -0.562132 17 O -0.699634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0866 Y= -0.8269 Z= -0.6336 Tot= 4.2173 N-N= 3.410668515038D+02 E-N=-6.103379933946D+02 KE=-3.436847568758D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159765 -0.937889 2 O -1.112288 -1.079603 3 O -1.071538 -0.938526 4 O -1.004081 -0.990077 5 O -0.982658 -0.936468 6 O -0.916753 -0.876760 7 O -0.870831 -0.846036 8 O -0.806705 -0.727201 9 O -0.787762 -0.760776 10 O -0.716874 -0.689341 11 O -0.653527 -0.585864 12 O -0.621491 -0.559802 13 O -0.610643 -0.550957 14 O -0.586606 -0.584581 15 O -0.563174 -0.500569 16 O -0.544523 -0.497317 17 O -0.535537 -0.492234 18 O -0.527469 -0.491710 19 O -0.518535 -0.446843 20 O -0.494398 -0.437371 21 O -0.476430 -0.434498 22 O -0.468016 -0.421093 23 O -0.456263 -0.359988 24 O -0.448990 -0.416123 25 O -0.406938 -0.292085 26 O -0.399257 -0.282686 27 O -0.366312 -0.388644 28 O -0.359069 -0.383916 29 O -0.326056 -0.275278 30 V -0.005189 -0.252439 31 V -0.002211 -0.275478 32 V 0.010356 -0.147047 33 V 0.030731 -0.157993 34 V 0.044784 -0.116279 35 V 0.083329 -0.234827 36 V 0.112771 -0.148426 37 V 0.123381 -0.197968 38 V 0.133296 -0.196823 39 V 0.156987 -0.230158 40 V 0.164075 -0.217074 41 V 0.168725 -0.170916 42 V 0.173512 -0.205781 43 V 0.175713 -0.223080 44 V 0.183135 -0.228174 45 V 0.190265 -0.240747 46 V 0.195216 -0.245290 47 V 0.199053 -0.258031 48 V 0.204286 -0.250296 49 V 0.207757 -0.123945 50 V 0.209969 -0.213493 51 V 0.213682 -0.148758 52 V 0.215015 -0.226665 53 V 0.217787 -0.228647 54 V 0.221412 -0.192291 55 V 0.230003 -0.123153 56 V 0.234147 -0.106423 57 V 0.266200 -0.030337 Total kinetic energy from orbitals=-3.436847568758D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.277 6.559 95.932 -10.582 -0.696 30.335 Calling FoFJK, ICntrl= 100147 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 0.000012276 0.000022034 0.000066513 2 6 0.000049764 0.000018143 -0.000052169 3 6 0.000000266 -0.000016131 -0.000086217 4 6 0.000012984 -0.000008863 -0.000041527 5 6 -0.000019030 -0.000011115 0.000077700 6 6 0.000015302 0.000017697 0.000131034 7 1 0.000010938 -0.000020099 -0.000057017 8 1 -0.000001346 0.000003910 0.000009261 9 1 0.000007361 0.000006556 -0.000008890 10 6 -0.000020307 -0.000080741 -0.000142069 11 6 -0.000015119 -0.000021014 -0.000097658 12 1 -0.000005389 -0.000005492 0.000010957 13 1 -0.000015098 -0.000003833 0.000021569 14 1 -0.000001388 -0.000003802 -0.000010296 15 16 -0.000260232 0.000007550 0.000171165 16 8 -0.000004149 -0.000075956 -0.000146472 17 8 0.000231835 0.000128044 0.000183677 18 1 -0.000002744 0.000001222 -0.000011698 19 1 0.000004080 0.000041888 -0.000017863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260232 RMS 0.000074611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318896 RMS 0.000098650 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00148 0.00613 0.00686 0.01165 0.01234 Eigenvalues --- 0.01778 0.01831 0.02262 0.02704 0.02778 Eigenvalues --- 0.03000 0.03314 0.03775 0.04073 0.04466 Eigenvalues --- 0.06144 0.06911 0.08209 0.08296 0.08905 Eigenvalues --- 0.09098 0.10927 0.11012 0.11081 0.11682 Eigenvalues --- 0.14225 0.14459 0.15182 0.15620 0.16170 Eigenvalues --- 0.16402 0.19273 0.21148 0.24627 0.25113 Eigenvalues --- 0.25251 0.25819 0.26359 0.26454 0.27375 Eigenvalues --- 0.27916 0.28118 0.33568 0.38457 0.40320 Eigenvalues --- 0.48211 0.49141 0.52682 0.53129 0.53581 Eigenvalues --- 0.68697 RFO step: Lambda=-1.61864174D-04 EMin= 1.47555363D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04210450 RMS(Int)= 0.00118983 Iteration 2 RMS(Cart)= 0.00141842 RMS(Int)= 0.00025213 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00025212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00063 -0.00059 2.63747 R2 2.64450 -0.00001 0.00000 0.00015 0.00023 2.64473 R3 2.05850 0.00000 0.00000 -0.00008 -0.00008 2.05842 R4 2.65412 0.00003 0.00000 0.00138 0.00134 2.65545 R5 2.05661 -0.00001 0.00000 0.00007 0.00007 2.05668 R6 2.66294 -0.00002 0.00000 -0.00089 -0.00091 2.66203 R7 2.80192 0.00003 0.00000 0.00117 0.00114 2.80306 R8 2.64593 -0.00006 0.00000 0.00095 0.00091 2.64684 R9 2.83924 0.00001 0.00000 -0.00037 -0.00026 2.83898 R10 2.63921 -0.00004 0.00000 -0.00077 -0.00072 2.63849 R11 2.05878 -0.00001 0.00000 0.00005 0.00005 2.05883 R12 2.05702 -0.00002 0.00000 -0.00015 -0.00015 2.05687 R13 2.10141 -0.00006 0.00000 0.00153 0.00153 2.10295 R14 3.48225 -0.00007 0.00000 -0.00177 -0.00193 3.48032 R15 2.08923 -0.00004 0.00000 0.00041 0.00041 2.08965 R16 2.09514 0.00000 0.00000 0.00005 0.00005 2.09520 R17 2.70734 0.00000 0.00000 0.00031 0.00044 2.70778 R18 2.09146 -0.00001 0.00000 0.00034 0.00034 2.09179 R19 3.17772 -0.00007 0.00000 -0.00447 -0.00451 3.17321 R20 2.76640 -0.00006 0.00000 0.00169 0.00169 2.76809 A1 2.09869 0.00001 0.00000 -0.00038 -0.00036 2.09833 A2 2.09185 0.00000 0.00000 0.00028 0.00027 2.09212 A3 2.09265 -0.00001 0.00000 0.00010 0.00009 2.09274 A4 2.09761 -0.00002 0.00000 0.00155 0.00144 2.09905 A5 2.09094 0.00000 0.00000 -0.00086 -0.00081 2.09014 A6 2.09461 0.00002 0.00000 -0.00070 -0.00065 2.09396 A7 2.08425 -0.00003 0.00000 -0.00163 -0.00154 2.08271 A8 2.10588 0.00020 0.00000 -0.00696 -0.00654 2.09934 A9 2.09290 -0.00018 0.00000 0.00839 0.00782 2.10072 A10 2.09510 0.00003 0.00000 0.00009 0.00013 2.09523 A11 2.07306 0.00003 0.00000 0.00573 0.00529 2.07835 A12 2.11417 -0.00007 0.00000 -0.00567 -0.00528 2.10889 A13 2.09698 0.00001 0.00000 0.00109 0.00100 2.09798 A14 2.09427 -0.00001 0.00000 -0.00072 -0.00067 2.09360 A15 2.09192 0.00000 0.00000 -0.00037 -0.00033 2.09160 A16 2.09366 0.00000 0.00000 -0.00080 -0.00077 2.09289 A17 2.09493 0.00001 0.00000 0.00029 0.00027 2.09520 A18 2.09459 0.00000 0.00000 0.00051 0.00050 2.09508 A19 1.92624 -0.00018 0.00000 -0.00702 -0.00676 1.91948 A20 1.96021 0.00022 0.00000 0.01793 0.01698 1.97719 A21 1.96745 0.00006 0.00000 -0.00412 -0.00386 1.96359 A22 1.90112 -0.00014 0.00000 -0.00546 -0.00529 1.89583 A23 1.82644 0.00003 0.00000 0.00120 0.00107 1.82750 A24 1.87642 -0.00001 0.00000 -0.00381 -0.00338 1.87304 A25 1.97920 -0.00004 0.00000 -0.00102 -0.00080 1.97840 A26 1.90005 0.00028 0.00000 0.00011 -0.00027 1.89977 A27 1.96488 -0.00007 0.00000 0.00017 0.00012 1.96501 A28 1.79412 -0.00001 0.00000 0.00063 0.00080 1.79492 A29 1.90251 0.00002 0.00000 -0.00020 -0.00023 1.90229 A30 1.91501 -0.00017 0.00000 0.00038 0.00047 1.91548 A31 1.77246 0.00009 0.00000 0.00377 0.00225 1.77471 A32 1.80584 -0.00020 0.00000 -0.00460 -0.00435 1.80149 A33 1.91550 -0.00007 0.00000 -0.00252 -0.00223 1.91327 A34 2.09276 -0.00024 0.00000 -0.00639 -0.00735 2.08541 D1 -0.00297 -0.00004 0.00000 -0.00139 -0.00142 -0.00439 D2 -3.13814 0.00005 0.00000 0.00090 0.00088 -3.13727 D3 3.13811 -0.00006 0.00000 -0.00234 -0.00236 3.13575 D4 0.00294 0.00003 0.00000 -0.00006 -0.00007 0.00287 D5 -0.00743 -0.00004 0.00000 -0.00342 -0.00343 -0.01086 D6 3.13958 -0.00001 0.00000 -0.00284 -0.00283 3.13675 D7 3.13468 -0.00002 0.00000 -0.00247 -0.00249 3.13219 D8 -0.00150 0.00001 0.00000 -0.00189 -0.00189 -0.00338 D9 0.01074 0.00009 0.00000 0.00614 0.00620 0.01694 D10 -3.11196 0.00019 0.00000 0.01802 0.01796 -3.09400 D11 -3.13729 0.00000 0.00000 0.00385 0.00390 -3.13339 D12 0.02319 0.00010 0.00000 0.01573 0.01566 0.03885 D13 -0.00821 -0.00006 0.00000 -0.00614 -0.00618 -0.01439 D14 3.08949 -0.00002 0.00000 -0.00232 -0.00238 3.08711 D15 3.11463 -0.00016 0.00000 -0.01810 -0.01811 3.09653 D16 -0.07085 -0.00012 0.00000 -0.01427 -0.01431 -0.08516 D17 1.76918 -0.00009 0.00000 -0.05866 -0.05858 1.71060 D18 -2.38896 -0.00024 0.00000 -0.05829 -0.05852 -2.44748 D19 -0.26604 -0.00004 0.00000 -0.05299 -0.05314 -0.31919 D20 -1.35343 0.00001 0.00000 -0.04661 -0.04660 -1.40002 D21 0.77161 -0.00014 0.00000 -0.04624 -0.04653 0.72508 D22 2.89454 0.00006 0.00000 -0.04094 -0.04116 2.85338 D23 -0.00211 -0.00002 0.00000 0.00140 0.00140 -0.00071 D24 3.13594 0.00003 0.00000 0.00267 0.00266 3.13860 D25 -3.09875 -0.00006 0.00000 -0.00281 -0.00274 -3.10149 D26 0.03929 -0.00001 0.00000 -0.00155 -0.00148 0.03781 D27 -2.86082 -0.00001 0.00000 0.02739 0.02746 -2.83336 D28 -0.87537 0.00012 0.00000 0.02767 0.02782 -0.84755 D29 1.25203 0.00005 0.00000 0.02834 0.02830 1.28033 D30 0.23638 0.00003 0.00000 0.03142 0.03143 0.26781 D31 2.22183 0.00016 0.00000 0.03169 0.03180 2.25363 D32 -1.93395 0.00009 0.00000 0.03237 0.03228 -1.90167 D33 0.00995 0.00007 0.00000 0.00341 0.00344 0.01338 D34 -3.13706 0.00004 0.00000 0.00283 0.00283 -3.13423 D35 -3.12810 0.00002 0.00000 0.00214 0.00218 -3.12592 D36 0.00808 -0.00001 0.00000 0.00156 0.00157 0.00965 D37 -0.52635 0.00021 0.00000 0.08725 0.08726 -0.43908 D38 -2.51261 0.00031 0.00000 0.09016 0.09032 -2.42229 D39 1.61296 0.00003 0.00000 0.08646 0.08625 1.69921 D40 -0.37331 0.00013 0.00000 0.08937 0.08931 -0.28400 D41 -2.70045 -0.00001 0.00000 0.08327 0.08324 -2.61720 D42 1.59648 0.00009 0.00000 0.08618 0.08630 1.68278 D43 1.06454 -0.00002 0.00000 0.03611 0.03577 1.10031 D44 -3.11502 0.00005 0.00000 0.03532 0.03515 -3.07987 D45 -1.09286 0.00000 0.00000 0.03558 0.03550 -1.05737 D46 -0.36453 -0.00011 0.00000 -0.08406 -0.08391 -0.44843 D47 1.53830 -0.00032 0.00000 -0.08835 -0.08851 1.44979 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.254413 0.001800 NO RMS Displacement 0.042029 0.001200 NO Predicted change in Energy=-8.799260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078008 -0.159339 0.015591 2 6 0 -1.212767 -0.661203 0.188759 3 6 0 -2.293709 0.215739 0.381473 4 6 0 -2.063948 1.605556 0.377426 5 6 0 -0.766058 2.101337 0.199971 6 6 0 0.304418 1.221706 0.027387 7 1 0 -3.874191 -0.318387 1.716889 8 1 0 0.912009 -0.845180 -0.127852 9 1 0 -1.379538 -1.736679 0.182306 10 6 0 -3.655828 -0.318315 0.625693 11 6 0 -3.232988 2.539320 0.513091 12 1 0 -0.590499 3.176569 0.194300 13 1 0 1.312889 1.609770 -0.103429 14 1 0 -3.006334 3.576602 0.193786 15 16 0 -4.976019 0.631757 -0.238215 16 8 0 -4.254827 2.138647 -0.408047 17 8 0 -6.043488 0.707227 0.762027 18 1 0 -3.643295 2.560313 1.540954 19 1 0 -3.757075 -1.375903 0.319040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395691 0.000000 3 C 2.428908 1.405206 0.000000 4 C 2.798884 2.428642 1.408686 0.000000 5 C 2.420145 2.798447 2.433545 1.400645 0.000000 6 C 1.399531 2.423477 2.808489 2.424670 1.396229 7 H 4.305762 3.088023 2.136949 2.961874 4.220971 8 H 1.089271 2.156099 3.414907 3.888153 3.406661 9 H 2.154121 1.088348 2.165020 3.417166 3.886777 10 C 3.786691 2.505401 1.483316 2.509382 3.792984 11 C 4.300344 3.798662 2.509700 1.502324 2.524998 12 H 3.406922 3.887897 3.420887 2.161636 1.089484 13 H 2.160751 3.409052 3.896922 3.410904 2.157710 14 H 4.847904 4.601729 3.440707 2.192451 2.682402 15 S 5.121859 4.002015 2.784219 3.131686 4.480563 16 O 4.922770 4.177256 2.857779 2.387699 3.541551 17 O 6.227425 5.053426 3.800951 4.097762 5.487324 18 H 4.855032 4.256063 2.943265 2.181673 3.207395 19 H 4.034845 2.645992 2.163022 3.429167 4.588198 6 7 8 9 10 6 C 0.000000 7 H 4.763096 0.000000 8 H 2.159927 5.156384 0.000000 9 H 3.407602 3.254196 2.478338 0.000000 10 C 4.291059 1.112831 4.659458 2.718427 0.000000 11 C 3.805951 3.166506 5.389494 4.672137 2.890943 12 H 2.156437 5.031464 4.305319 4.976216 4.668678 13 H 1.088449 5.825560 2.487585 4.304594 5.379339 14 H 4.066240 4.271295 5.916842 5.556758 3.972250 15 S 5.319926 2.437055 6.071442 4.326778 1.841706 16 O 4.670878 3.270666 5.973100 4.861477 2.732048 17 O 6.410952 2.582537 7.181977 5.297281 2.602162 18 H 4.434771 2.893300 5.927318 5.043279 3.020656 19 H 4.829945 1.756712 4.720353 2.408638 1.105793 11 12 13 14 15 11 C 0.000000 12 H 2.736872 0.000000 13 H 4.680722 2.483221 0.000000 14 H 1.108730 2.448732 4.755256 0.000000 15 S 2.690988 5.088804 6.365929 3.569089 0.000000 16 O 1.432894 3.855827 5.601068 1.997160 1.679190 17 O 3.364141 6.012908 7.461896 4.216695 1.464811 18 H 1.106930 3.393054 5.307663 1.803725 2.942945 19 H 3.954907 5.546870 5.898921 5.010649 2.413930 16 17 18 19 16 O 0.000000 17 O 2.572421 0.000000 18 H 2.085755 3.130748 0.000000 19 H 3.623324 3.124636 4.123083 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 2.994659 -0.934515 -0.168211 2 6 0 1.721478 -1.491374 -0.038313 3 6 0 0.604807 -0.664519 0.171355 4 6 0 0.781181 0.731919 0.228353 5 6 0 2.061771 1.283151 0.094046 6 6 0 3.167770 0.452380 -0.095804 7 1 0 -0.975029 -1.312922 1.455971 8 1 0 3.856497 -1.581915 -0.325120 9 1 0 1.596162 -2.571159 -0.091803 10 6 0 -0.739550 -1.259162 0.369670 11 6 0 -0.424785 1.614568 0.381824 12 1 0 2.196070 2.363528 0.135567 13 1 0 4.162578 0.883230 -0.192985 14 1 0 -0.233007 2.672049 0.109357 15 16 0 -2.081308 -0.324265 -0.477404 16 8 0 -1.415782 1.214463 -0.572654 17 8 0 -3.166615 -0.330763 0.506333 18 1 0 -0.851846 1.577257 1.402374 19 1 0 -0.795322 -2.306113 0.018155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258208 0.6888844 0.5676139 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 341.1144742684 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA Product PM6 Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000173 -0.000782 -0.001225 Ang= 0.17 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) = -0.789636402259E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001717 0.000038752 -0.000000106 2 6 0.000002313 0.000004856 0.000011647 3 6 0.000027455 -0.000008792 0.000078421 4 6 0.000024091 0.000059895 0.000006446 5 6 -0.000003379 -0.000005913 0.000009039 6 6 -0.000013960 -0.000033963 -0.000001591 7 1 0.000008848 -0.000015401 -0.000010375 8 1 -0.000001325 0.000002756 0.000000266 9 1 -0.000001385 0.000004372 -0.000000888 10 6 -0.000023084 -0.000175857 -0.000050312 11 6 0.000058253 0.000026919 -0.000069545 12 1 -0.000000830 -0.000004063 0.000001349 13 1 -0.000002131 -0.000002307 0.000001863 14 1 -0.000001647 -0.000022411 -0.000013891 15 16 -0.000042761 -0.000114238 0.000083448 16 8 -0.000034201 0.000164305 -0.000016666 17 8 -0.000016705 0.000057916 -0.000007050 18 1 -0.000005197 0.000012112 0.000009484 19 1 0.000027360 0.000011064 -0.000031539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175857 RMS 0.000044832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142843 RMS 0.000028882 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= -9.14D-05 DEPred=-8.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8617D-01 Trust test= 1.04D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00136 0.00604 0.00699 0.01168 0.01234 Eigenvalues --- 0.01784 0.01842 0.02262 0.02703 0.02778 Eigenvalues --- 0.03002 0.03316 0.03772 0.04059 0.04466 Eigenvalues --- 0.06124 0.06913 0.08203 0.08295 0.08904 Eigenvalues --- 0.09098 0.10927 0.11013 0.11081 0.11724 Eigenvalues --- 0.14203 0.14450 0.15182 0.15620 0.16169 Eigenvalues --- 0.16407 0.19265 0.21152 0.24652 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27380 Eigenvalues --- 0.27919 0.28119 0.33568 0.38446 0.40318 Eigenvalues --- 0.48209 0.49158 0.52680 0.53128 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.53302588D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17308 -0.17308 Iteration 1 RMS(Cart)= 0.00886491 RMS(Int)= 0.00007133 Iteration 2 RMS(Cart)= 0.00005936 RMS(Int)= 0.00005356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00001 -0.00010 -0.00008 -0.00018 2.63730 R2 2.64473 -0.00004 0.00004 -0.00008 -0.00002 2.64471 R3 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05841 R4 2.65545 -0.00001 0.00023 0.00013 0.00035 2.65580 R5 2.05668 0.00000 0.00001 0.00002 0.00003 2.05671 R6 2.66203 0.00009 -0.00016 -0.00005 -0.00022 2.66181 R7 2.80306 0.00005 0.00020 0.00021 0.00040 2.80346 R8 2.64684 -0.00002 0.00016 0.00012 0.00027 2.64711 R9 2.83898 0.00002 -0.00005 -0.00006 -0.00008 2.83890 R10 2.63849 -0.00001 -0.00012 -0.00007 -0.00019 2.63830 R11 2.05883 0.00000 0.00001 0.00001 0.00002 2.05885 R12 2.05687 0.00000 -0.00003 0.00001 -0.00002 2.05685 R13 2.10295 -0.00001 0.00027 -0.00011 0.00016 2.10310 R14 3.48032 0.00006 -0.00033 -0.00001 -0.00038 3.47994 R15 2.08965 0.00000 0.00007 0.00009 0.00016 2.08980 R16 2.09520 -0.00002 0.00001 0.00003 0.00004 2.09524 R17 2.70778 0.00002 0.00008 -0.00025 -0.00014 2.70763 R18 2.09179 0.00001 0.00006 0.00011 0.00017 2.09197 R19 3.17321 0.00014 -0.00078 0.00073 -0.00006 3.17315 R20 2.76809 0.00001 0.00029 -0.00005 0.00025 2.76834 A1 2.09833 0.00001 -0.00006 -0.00008 -0.00014 2.09819 A2 2.09212 0.00000 0.00005 0.00004 0.00009 2.09221 A3 2.09274 -0.00001 0.00002 0.00004 0.00005 2.09279 A4 2.09905 0.00000 0.00025 0.00020 0.00043 2.09948 A5 2.09014 0.00000 -0.00014 -0.00008 -0.00021 2.08993 A6 2.09396 0.00000 -0.00011 -0.00012 -0.00022 2.09374 A7 2.08271 -0.00002 -0.00027 -0.00012 -0.00036 2.08235 A8 2.09934 -0.00002 -0.00113 -0.00110 -0.00214 2.09721 A9 2.10072 0.00003 0.00135 0.00126 0.00248 2.10320 A10 2.09523 -0.00001 0.00002 -0.00012 -0.00009 2.09515 A11 2.07835 0.00003 0.00092 0.00088 0.00171 2.08006 A12 2.10889 -0.00002 -0.00091 -0.00075 -0.00158 2.10731 A13 2.09798 0.00000 0.00017 0.00019 0.00035 2.09833 A14 2.09360 0.00000 -0.00012 -0.00010 -0.00020 2.09340 A15 2.09160 0.00000 -0.00006 -0.00010 -0.00014 2.09146 A16 2.09289 0.00001 -0.00013 -0.00006 -0.00019 2.09270 A17 2.09520 -0.00001 0.00005 0.00003 0.00007 2.09527 A18 2.09508 0.00000 0.00009 0.00004 0.00012 2.09520 A19 1.91948 -0.00002 -0.00117 0.00006 -0.00106 1.91842 A20 1.97719 -0.00004 0.00294 0.00043 0.00316 1.98035 A21 1.96359 0.00002 -0.00067 -0.00076 -0.00137 1.96221 A22 1.89583 -0.00001 -0.00092 0.00034 -0.00053 1.89529 A23 1.82750 0.00001 0.00018 0.00045 0.00061 1.82811 A24 1.87304 0.00004 -0.00059 -0.00050 -0.00099 1.87205 A25 1.97840 0.00001 -0.00014 -0.00030 -0.00039 1.97801 A26 1.89977 0.00002 -0.00005 0.00109 0.00097 1.90074 A27 1.96501 -0.00001 0.00002 -0.00022 -0.00021 1.96480 A28 1.79492 0.00000 0.00014 -0.00037 -0.00019 1.79473 A29 1.90229 0.00000 -0.00004 0.00002 -0.00003 1.90226 A30 1.91548 -0.00001 0.00008 -0.00023 -0.00013 1.91535 A31 1.77471 0.00006 0.00039 0.00126 0.00133 1.77604 A32 1.80149 0.00005 -0.00075 0.00097 0.00026 1.80175 A33 1.91327 -0.00003 -0.00039 -0.00077 -0.00110 1.91217 A34 2.08541 -0.00003 -0.00127 0.00038 -0.00109 2.08432 D1 -0.00439 0.00000 -0.00025 0.00026 0.00001 -0.00439 D2 -3.13727 0.00000 0.00015 -0.00012 0.00003 -3.13724 D3 3.13575 0.00000 -0.00041 0.00037 -0.00004 3.13571 D4 0.00287 0.00000 -0.00001 -0.00001 -0.00002 0.00286 D5 -0.01086 0.00000 -0.00059 0.00052 -0.00007 -0.01093 D6 3.13675 0.00000 -0.00049 0.00035 -0.00014 3.13662 D7 3.13219 0.00000 -0.00043 0.00041 -0.00002 3.13216 D8 -0.00338 0.00000 -0.00033 0.00024 -0.00009 -0.00347 D9 0.01694 0.00001 0.00107 -0.00093 0.00015 0.01709 D10 -3.09400 0.00000 0.00311 -0.00240 0.00070 -3.09330 D11 -3.13339 0.00001 0.00067 -0.00055 0.00013 -3.13327 D12 0.03885 -0.00001 0.00271 -0.00202 0.00068 0.03953 D13 -0.01439 -0.00001 -0.00107 0.00083 -0.00024 -0.01463 D14 3.08711 -0.00002 -0.00041 0.00112 0.00069 3.08781 D15 3.09653 0.00000 -0.00313 0.00226 -0.00088 3.09565 D16 -0.08516 -0.00001 -0.00248 0.00254 0.00006 -0.08510 D17 1.71060 -0.00001 -0.01014 -0.00445 -0.01457 1.69602 D18 -2.44748 -0.00006 -0.01013 -0.00367 -0.01384 -2.46133 D19 -0.31919 -0.00001 -0.00920 -0.00459 -0.01382 -0.33300 D20 -1.40002 -0.00002 -0.00806 -0.00590 -0.01397 -1.41399 D21 0.72508 -0.00007 -0.00805 -0.00512 -0.01324 0.71185 D22 2.85338 -0.00002 -0.00712 -0.00604 -0.01321 2.84017 D23 -0.00071 0.00000 0.00024 -0.00006 0.00018 -0.00052 D24 3.13860 0.00000 0.00046 -0.00021 0.00025 3.13885 D25 -3.10149 0.00001 -0.00047 -0.00039 -0.00085 -3.10234 D26 0.03781 0.00001 -0.00026 -0.00053 -0.00078 0.03703 D27 -2.83336 0.00001 0.00475 0.00111 0.00588 -2.82748 D28 -0.84755 0.00002 0.00482 0.00118 0.00602 -0.84153 D29 1.28033 0.00001 0.00490 0.00151 0.00640 1.28674 D30 0.26781 0.00000 0.00544 0.00142 0.00686 0.27467 D31 2.25363 0.00001 0.00550 0.00148 0.00700 2.26063 D32 -1.90167 0.00000 0.00559 0.00181 0.00738 -1.89429 D33 0.01338 0.00000 0.00059 -0.00062 -0.00002 0.01336 D34 -3.13423 0.00000 0.00049 -0.00045 0.00004 -3.13419 D35 -3.12592 0.00001 0.00038 -0.00047 -0.00009 -3.12601 D36 0.00965 0.00000 0.00027 -0.00030 -0.00002 0.00962 D37 -0.43908 0.00007 0.01510 0.00326 0.01837 -0.42072 D38 -2.42229 0.00006 0.01563 0.00334 0.01900 -2.40329 D39 1.69921 0.00002 0.01493 0.00387 0.01876 1.71796 D40 -0.28400 0.00001 0.01546 0.00395 0.01939 -0.26461 D41 -2.61720 0.00004 0.01441 0.00431 0.01872 -2.59848 D42 1.68278 0.00003 0.01494 0.00439 0.01935 1.70213 D43 1.10031 -0.00004 0.00619 -0.00315 0.00297 1.10329 D44 -3.07987 -0.00003 0.00608 -0.00318 0.00287 -3.07700 D45 -1.05737 -0.00003 0.00614 -0.00345 0.00268 -1.05469 D46 -0.44843 -0.00002 -0.01452 0.00060 -0.01389 -0.46233 D47 1.44979 0.00006 -0.01532 0.00197 -0.01338 1.43641 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.048773 0.001800 NO RMS Displacement 0.008863 0.001200 NO Predicted change in Energy=-3.335093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078387 -0.158966 0.019724 2 6 0 -1.212728 -0.660926 0.189274 3 6 0 -2.294889 0.215572 0.378494 4 6 0 -2.065470 1.605329 0.374375 5 6 0 -0.766980 2.101260 0.200645 6 6 0 0.304358 1.222137 0.031652 7 1 0 -3.870653 -0.335962 1.711577 8 1 0 0.912975 -0.844658 -0.120937 9 1 0 -1.379088 -1.736481 0.182763 10 6 0 -3.656327 -0.322216 0.619581 11 6 0 -3.233407 2.540849 0.506965 12 1 0 -0.591751 3.176558 0.195165 13 1 0 1.313081 1.610507 -0.096197 14 1 0 -3.005859 3.576157 0.181867 15 16 0 -4.982989 0.633909 -0.227141 16 8 0 -4.257824 2.137337 -0.409942 17 8 0 -6.036027 0.717485 0.787837 18 1 0 -3.641693 2.567778 1.535591 19 1 0 -3.756356 -1.376131 0.299860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429287 1.405391 0.000000 4 C 2.799043 2.428445 1.408572 0.000000 5 C 2.419917 2.797944 2.433507 1.400788 0.000000 6 C 1.399518 2.423288 2.808836 2.424950 1.396131 7 H 4.299838 3.080190 2.136430 2.969074 4.225606 8 H 1.089263 2.156062 3.415246 3.888303 3.406478 9 H 2.153919 1.088363 2.165066 3.416947 3.886290 10 C 3.786102 2.504210 1.483527 2.511251 3.794347 11 C 4.300511 3.799400 2.510824 1.502283 2.523952 12 H 3.406697 3.887407 3.420778 2.161649 1.089496 13 H 2.160774 3.408903 3.897258 3.411169 2.157685 14 H 4.846650 4.600897 3.440592 2.192158 2.681092 15 S 5.129046 4.008100 2.787056 3.133272 4.484512 16 O 4.925480 4.178749 2.857959 2.388430 3.544024 17 O 6.224486 5.051980 3.796787 4.089564 5.479277 18 H 4.855099 4.258753 2.947140 2.181561 3.203700 19 H 4.033017 2.644578 2.162311 3.428374 4.586770 6 7 8 9 10 6 C 0.000000 7 H 4.762408 0.000000 8 H 2.159939 5.147812 0.000000 9 H 3.407381 3.241391 2.478131 0.000000 10 C 4.291587 1.112915 4.658308 2.716022 0.000000 11 C 3.805353 3.183271 5.389657 4.673239 2.896323 12 H 2.156272 5.038700 4.305147 4.975741 4.670458 13 H 1.088439 5.824765 2.487676 4.304407 5.379849 14 H 4.064666 4.288655 5.915450 5.556123 3.976433 15 S 5.326258 2.436507 6.079459 4.332997 1.841506 16 O 4.673981 3.281456 5.976034 4.862601 2.733335 17 O 6.405230 2.579126 7.180166 5.298598 2.602356 18 H 4.432144 2.918065 5.927377 5.047392 3.031726 19 H 4.828285 1.757259 4.718282 2.407274 1.105877 11 12 13 14 15 11 C 0.000000 12 H 2.734902 0.000000 13 H 4.679732 2.483101 0.000000 14 H 1.108751 2.446992 4.753350 0.000000 15 S 2.690050 5.091795 6.372706 3.568355 0.000000 16 O 1.432818 3.858266 5.604548 1.996962 1.679160 17 O 3.355327 6.003202 7.455762 4.209647 1.464942 18 H 1.107020 3.386665 5.303667 1.803797 2.940434 19 H 3.957159 5.545508 5.897123 5.010223 2.413010 16 17 18 19 16 O 0.000000 17 O 2.571509 0.000000 18 H 2.085664 3.116979 0.000000 19 H 3.619358 3.133409 4.134562 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 2.997347 -0.931834 -0.163543 2 6 0 1.724225 -1.490124 -0.040410 3 6 0 0.605216 -0.665061 0.165054 4 6 0 0.779747 0.731392 0.224496 5 6 0 2.060549 1.284129 0.097073 6 6 0 3.168492 0.455152 -0.088507 7 1 0 -0.970802 -1.334176 1.442858 8 1 0 3.860643 -1.578068 -0.317151 9 1 0 1.600503 -2.570008 -0.095885 10 6 0 -0.738011 -1.264929 0.356768 11 6 0 -0.426286 1.614518 0.374251 12 1 0 2.193352 2.364619 0.140729 13 1 0 4.163226 0.887339 -0.180259 14 1 0 -0.234015 2.670935 0.097945 15 16 0 -2.086208 -0.324984 -0.473902 16 8 0 -1.417727 1.211817 -0.578559 17 8 0 -3.159410 -0.326116 0.523240 18 1 0 -0.853345 1.581132 1.395035 19 1 0 -0.790807 -2.307097 -0.009377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256624 0.6886358 0.5673856 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 341.1054252407 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA Product PM6 Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000184 -0.000286 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) = -0.789676083221E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 -0.000001200 0.000010757 -0.000001647 2 6 0.000000751 0.000000569 0.000001568 3 6 0.000014628 -0.000007813 0.000031179 4 6 0.000003233 0.000021851 0.000003628 5 6 0.000001619 -0.000001274 -0.000001076 6 6 -0.000005941 -0.000009114 -0.000002104 7 1 0.000000484 -0.000000887 -0.000003663 8 1 -0.000000286 0.000000825 -0.000000006 9 1 -0.000000380 0.000001146 0.000000569 10 6 -0.000010573 -0.000051751 -0.000023830 11 6 0.000009805 0.000006435 -0.000021698 12 1 0.000000125 -0.000001064 0.000000228 13 1 -0.000000389 -0.000000547 0.000000023 14 1 -0.000000173 -0.000006155 -0.000003399 15 16 -0.000007715 -0.000016871 0.000034771 16 8 -0.000000402 0.000041257 -0.000001557 17 8 -0.000007652 0.000006511 -0.000008135 18 1 -0.000002122 0.000004378 0.000001246 19 1 0.000006190 0.000001745 -0.000006098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051751 RMS 0.000012952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036671 RMS 0.000008087 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= -3.97D-06 DEPred=-3.34D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 8.4853D-01 1.8952D-01 Trust test= 1.19D+00 RLast= 6.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00115 0.00591 0.00698 0.01168 0.01234 Eigenvalues --- 0.01777 0.01829 0.02262 0.02703 0.02778 Eigenvalues --- 0.03003 0.03316 0.03765 0.04067 0.04466 Eigenvalues --- 0.06103 0.06911 0.08204 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11012 0.11081 0.11657 Eigenvalues --- 0.14193 0.14425 0.15182 0.15620 0.16166 Eigenvalues --- 0.16406 0.19262 0.21135 0.24585 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27378 Eigenvalues --- 0.27918 0.28119 0.33568 0.38440 0.40319 Eigenvalues --- 0.48208 0.49091 0.52679 0.53124 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.50578243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33950 -0.35840 0.01891 Iteration 1 RMS(Cart)= 0.00227035 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 -0.00005 0.00000 -0.00005 2.63724 R2 2.64471 -0.00001 -0.00001 0.00000 -0.00002 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65580 0.00000 0.00009 0.00000 0.00009 2.65590 R5 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66181 0.00003 -0.00006 0.00002 -0.00004 2.66178 R7 2.80346 0.00002 0.00011 0.00001 0.00013 2.80359 R8 2.64711 0.00000 0.00007 0.00001 0.00008 2.64719 R9 2.83890 0.00000 -0.00002 0.00000 -0.00002 2.83888 R10 2.63830 0.00000 -0.00005 -0.00001 -0.00006 2.63825 R11 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00000 0.00003 0.00001 0.00003 2.10314 R14 3.47994 0.00001 -0.00009 0.00000 -0.00009 3.47985 R15 2.08980 0.00000 0.00005 -0.00001 0.00004 2.08984 R16 2.09524 0.00000 0.00001 0.00000 0.00002 2.09525 R17 2.70763 0.00000 -0.00006 -0.00002 -0.00008 2.70755 R18 2.09197 0.00000 0.00005 -0.00001 0.00004 2.09201 R19 3.17315 0.00004 0.00007 -0.00007 -0.00001 3.17315 R20 2.76834 0.00000 0.00005 -0.00002 0.00004 2.76838 A1 2.09819 0.00000 -0.00004 0.00000 -0.00004 2.09815 A2 2.09221 0.00000 0.00003 0.00000 0.00003 2.09224 A3 2.09279 0.00000 0.00002 0.00000 0.00001 2.09280 A4 2.09948 0.00000 0.00012 0.00000 0.00012 2.09960 A5 2.08993 0.00000 -0.00006 0.00000 -0.00005 2.08987 A6 2.09374 0.00000 -0.00006 0.00000 -0.00006 2.09368 A7 2.08235 0.00000 -0.00009 0.00000 -0.00009 2.08226 A8 2.09721 0.00000 -0.00060 0.00000 -0.00060 2.09661 A9 2.10320 0.00001 0.00070 0.00000 0.00070 2.10390 A10 2.09515 -0.00001 -0.00003 -0.00001 -0.00004 2.09510 A11 2.08006 0.00001 0.00048 0.00003 0.00051 2.08057 A12 2.10731 0.00000 -0.00044 -0.00002 -0.00046 2.10684 A13 2.09833 0.00000 0.00010 0.00000 0.00010 2.09843 A14 2.09340 0.00000 -0.00006 0.00000 -0.00006 2.09334 A15 2.09146 0.00000 -0.00004 0.00000 -0.00005 2.09141 A16 2.09270 0.00000 -0.00005 0.00000 -0.00005 2.09265 A17 2.09527 0.00000 0.00002 0.00000 0.00002 2.09528 A18 2.09520 0.00000 0.00003 0.00000 0.00003 2.09523 A19 1.91842 0.00000 -0.00023 -0.00002 -0.00026 1.91816 A20 1.98035 -0.00001 0.00075 0.00005 0.00081 1.98116 A21 1.96221 0.00000 -0.00039 0.00003 -0.00036 1.96185 A22 1.89529 0.00000 -0.00008 -0.00009 -0.00018 1.89511 A23 1.82811 0.00000 0.00019 0.00000 0.00018 1.82830 A24 1.87205 0.00001 -0.00027 0.00003 -0.00025 1.87180 A25 1.97801 0.00000 -0.00012 -0.00001 -0.00014 1.97787 A26 1.90074 0.00000 0.00033 -0.00002 0.00032 1.90106 A27 1.96480 0.00000 -0.00007 0.00003 -0.00004 1.96476 A28 1.79473 0.00000 -0.00008 0.00001 -0.00007 1.79466 A29 1.90226 0.00000 -0.00001 -0.00002 -0.00002 1.90224 A30 1.91535 0.00000 -0.00005 0.00000 -0.00005 1.91530 A31 1.77604 0.00002 0.00041 0.00000 0.00042 1.77646 A32 1.80175 0.00002 0.00017 -0.00004 0.00013 1.80188 A33 1.91217 0.00000 -0.00033 0.00021 -0.00013 1.91204 A34 2.08432 0.00000 -0.00023 0.00003 -0.00019 2.08413 D1 -0.00439 0.00000 0.00003 0.00000 0.00003 -0.00436 D2 -3.13724 0.00000 -0.00001 0.00000 0.00000 -3.13724 D3 3.13571 0.00000 0.00003 0.00000 0.00003 3.13574 D4 0.00286 0.00000 -0.00001 0.00001 0.00001 0.00286 D5 -0.01093 0.00000 0.00004 0.00002 0.00006 -0.01088 D6 3.13662 0.00000 0.00001 0.00002 0.00003 3.13665 D7 3.13216 0.00000 0.00004 0.00001 0.00005 3.13221 D8 -0.00347 0.00000 0.00001 0.00002 0.00002 -0.00345 D9 0.01709 0.00000 -0.00007 -0.00002 -0.00009 0.01700 D10 -3.09330 -0.00001 -0.00010 -0.00016 -0.00026 -3.09356 D11 -3.13327 0.00000 -0.00003 -0.00003 -0.00006 -3.13332 D12 0.03953 -0.00001 -0.00007 -0.00017 -0.00023 0.03930 D13 -0.01463 0.00000 0.00003 0.00003 0.00007 -0.01456 D14 3.08781 -0.00001 0.00028 -0.00005 0.00023 3.08804 D15 3.09565 0.00001 0.00004 0.00017 0.00022 3.09587 D16 -0.08510 0.00000 0.00029 0.00009 0.00039 -0.08471 D17 1.69602 0.00000 -0.00384 0.00005 -0.00379 1.69223 D18 -2.46133 -0.00001 -0.00359 -0.00006 -0.00365 -2.46497 D19 -0.33300 0.00000 -0.00369 0.00005 -0.00364 -0.33664 D20 -1.41399 -0.00001 -0.00386 -0.00010 -0.00396 -1.41794 D21 0.71185 -0.00002 -0.00361 -0.00020 -0.00381 0.70804 D22 2.84017 -0.00001 -0.00371 -0.00009 -0.00380 2.83637 D23 -0.00052 0.00000 0.00004 -0.00002 0.00002 -0.00051 D24 3.13885 0.00000 0.00004 -0.00002 0.00002 3.13886 D25 -3.10234 0.00001 -0.00024 0.00006 -0.00018 -3.10252 D26 0.03703 0.00000 -0.00024 0.00006 -0.00018 0.03686 D27 -2.82748 0.00001 0.00148 0.00002 0.00150 -2.82598 D28 -0.84153 0.00001 0.00152 0.00002 0.00154 -0.83999 D29 1.28674 0.00000 0.00164 0.00003 0.00167 1.28840 D30 0.27467 0.00000 0.00173 -0.00005 0.00168 0.27635 D31 2.26063 0.00000 0.00178 -0.00006 0.00172 2.26235 D32 -1.89429 0.00000 0.00190 -0.00005 0.00185 -1.89245 D33 0.01336 0.00000 -0.00007 0.00000 -0.00008 0.01329 D34 -3.13419 0.00000 -0.00004 -0.00001 -0.00005 -3.13424 D35 -3.12601 0.00000 -0.00007 0.00000 -0.00008 -3.12609 D36 0.00962 0.00000 -0.00004 -0.00001 -0.00005 0.00957 D37 -0.42072 0.00002 0.00459 0.00019 0.00477 -0.41594 D38 -2.40329 0.00001 0.00474 -0.00002 0.00472 -2.39856 D39 1.71796 0.00001 0.00474 0.00013 0.00486 1.72283 D40 -0.26461 0.00000 0.00489 -0.00008 0.00481 -0.25979 D41 -2.59848 0.00001 0.00478 0.00009 0.00487 -2.59361 D42 1.70213 0.00000 0.00494 -0.00012 0.00482 1.70695 D43 1.10329 -0.00001 0.00033 0.00005 0.00038 1.10367 D44 -3.07700 -0.00001 0.00031 0.00003 0.00034 -3.07666 D45 -1.05469 -0.00001 0.00024 0.00002 0.00026 -1.05443 D46 -0.46233 -0.00001 -0.00313 -0.00015 -0.00328 -0.46561 D47 1.43641 0.00002 -0.00287 -0.00013 -0.00299 1.43342 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011927 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-1.856396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078474 -0.158874 0.020849 2 6 0 -1.212698 -0.660852 0.189684 3 6 0 -2.295176 0.215536 0.377962 4 6 0 -2.065861 1.605289 0.373716 5 6 0 -0.767234 2.101239 0.200723 6 6 0 0.304306 1.222245 0.032579 7 1 0 -3.869945 -0.340795 1.710041 8 1 0 0.913207 -0.844532 -0.119103 9 1 0 -1.378938 -1.736431 0.183328 10 6 0 -3.656479 -0.323284 0.617913 11 6 0 -3.233442 2.541343 0.505539 12 1 0 -0.592091 3.176555 0.195158 13 1 0 1.313063 1.610696 -0.094737 14 1 0 -3.005585 3.576095 0.178861 15 16 0 -4.984689 0.634561 -0.224320 16 8 0 -4.258653 2.137197 -0.410132 17 8 0 -6.034247 0.719769 0.794149 18 1 0 -3.641119 2.569926 1.534387 19 1 0 -3.756134 -1.376145 0.294556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.298427 3.078129 2.136313 2.971149 4.227101 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.846275 4.600682 3.440593 2.192059 2.680651 15 S 5.130816 4.009665 2.787796 3.133611 4.485392 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477412 18 H 4.855154 4.259505 2.948226 2.181541 3.202740 19 H 4.032479 2.644184 2.162130 3.428155 4.586343 6 7 8 9 10 6 C 0.000000 7 H 4.762493 0.000000 8 H 2.159939 5.145683 0.000000 9 H 3.407315 3.237864 2.478079 0.000000 10 C 4.291747 1.112932 4.657996 2.715334 0.000000 11 C 3.805176 3.187895 5.389714 4.673580 2.897874 12 H 2.156220 5.040926 4.305092 4.975610 4.670981 13 H 1.088437 5.824870 2.487694 4.304352 5.380009 14 H 4.064158 4.293442 5.915036 5.555981 3.977635 15 S 5.327742 2.436335 6.081444 4.334654 1.841458 16 O 4.674796 3.284306 5.976917 4.863120 2.733762 17 O 6.403883 2.578344 7.179706 5.298860 2.602460 18 H 4.431483 2.924981 5.927431 5.048518 3.034934 19 H 4.827778 1.757414 4.717677 2.406915 1.105897 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.108760 2.446395 4.752722 0.000000 15 S 2.689865 5.092407 6.374270 3.568197 0.000000 16 O 1.432775 3.858797 5.605417 1.996878 1.679157 17 O 3.353496 6.000970 7.454317 4.208322 1.464961 18 H 1.107044 3.384981 5.302649 1.803809 2.940046 19 H 3.957832 5.545099 5.896570 5.010129 2.412783 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 2.085607 3.114177 0.000000 19 H 3.618381 3.135642 4.137861 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 2.998008 -0.931199 -0.162360 2 6 0 1.724924 -1.489840 -0.040738 3 6 0 0.605329 -0.665217 0.163628 4 6 0 0.779394 0.731251 0.223607 5 6 0 2.060239 1.284346 0.097720 6 6 0 3.168647 0.455816 -0.086863 7 1 0 -0.969886 -1.339961 1.439267 8 1 0 3.861660 -1.577151 -0.315147 9 1 0 1.601608 -2.569757 -0.096567 10 6 0 -0.737639 -1.266468 0.353321 11 6 0 -0.426573 1.614599 0.372466 12 1 0 2.192674 2.364867 0.141806 13 1 0 4.163337 0.888342 -0.177458 14 1 0 -0.234078 2.670705 0.095095 15 16 0 -2.087396 -0.325040 -0.473019 16 8 0 -1.418286 1.211341 -0.579759 17 8 0 -3.157688 -0.325242 0.527275 18 1 0 -0.853535 1.582344 1.393353 19 1 0 -0.789623 -2.307269 -0.016866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 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 341.1008579688 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA Product PM6 Optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000046 -0.000070 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) = -0.789678062745E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000000038 -0.000000109 -0.000000029 2 6 0.000000019 -0.000000034 0.000000149 3 6 0.000000461 -0.000000308 0.000000062 4 6 -0.000000248 0.000000319 -0.000000443 5 6 0.000000192 0.000000061 0.000000002 6 6 -0.000000046 0.000000144 0.000000021 7 1 -0.000000248 -0.000000199 0.000000093 8 1 0.000000015 -0.000000005 -0.000000004 9 1 0.000000012 -0.000000022 0.000000023 10 6 -0.000000432 0.000000658 -0.000000565 11 6 -0.000000747 0.000000196 0.000000047 12 1 0.000000034 0.000000020 -0.000000021 13 1 0.000000016 0.000000014 -0.000000017 14 1 -0.000000039 0.000000171 0.000000065 15 16 -0.000000321 0.000001086 0.000000286 16 8 0.000000922 -0.000001777 0.000000608 17 8 0.000000306 -0.000000299 -0.000000140 18 1 0.000000195 0.000000077 -0.000000154 19 1 -0.000000129 0.000000008 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000974 RMS 0.000000221 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= -1.98D-07 DEPred=-1.86D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00108 0.00587 0.00684 0.01163 0.01234 Eigenvalues --- 0.01761 0.01817 0.02262 0.02703 0.02778 Eigenvalues --- 0.02999 0.03315 0.03763 0.04068 0.04465 Eigenvalues --- 0.06100 0.06909 0.08202 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11011 0.11081 0.11593 Eigenvalues --- 0.14192 0.14424 0.15181 0.15619 0.16164 Eigenvalues --- 0.16396 0.19261 0.21119 0.24523 0.25112 Eigenvalues --- 0.25251 0.25817 0.26359 0.26453 0.27374 Eigenvalues --- 0.27916 0.28118 0.33569 0.38433 0.40316 Eigenvalues --- 0.48207 0.49036 0.52679 0.53122 0.53581 Eigenvalues --- 0.68695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.45042869D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03885 -0.05247 0.01499 -0.00138 Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 3.17315 0.00000 -0.00001 -0.00001 -0.00001 3.17313 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10390 0.00000 0.00000 0.00000 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A20 1.98116 0.00000 0.00001 0.00000 0.00001 1.98117 A21 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A22 1.89511 0.00000 -0.00001 0.00000 0.00000 1.89511 A23 1.82830 0.00000 0.00000 0.00000 0.00000 1.82829 A24 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A25 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A26 1.90106 0.00000 0.00000 0.00000 -0.00001 1.90105 A27 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A28 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A29 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A30 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00001 0.00000 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00001 0.00000 2.08413 D1 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01087 D6 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D7 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D8 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D9 0.01700 0.00000 0.00000 -0.00001 0.00000 0.01700 D10 -3.09356 0.00000 0.00001 -0.00001 0.00000 -3.09356 D11 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D12 0.03930 0.00000 0.00000 0.00000 0.00000 0.03930 D13 -0.01456 0.00000 0.00000 0.00001 0.00000 -0.01456 D14 3.08804 0.00000 0.00000 0.00001 0.00001 3.08805 D15 3.09587 0.00000 0.00000 0.00001 0.00000 3.09587 D16 -0.08471 0.00000 -0.00001 0.00001 0.00001 -0.08471 D17 1.69223 0.00000 -0.00003 -0.00002 -0.00005 1.69218 D18 -2.46497 0.00000 -0.00003 -0.00001 -0.00004 -2.46502 D19 -0.33664 0.00000 -0.00003 -0.00001 -0.00004 -0.33668 D20 -1.41794 0.00000 -0.00003 -0.00002 -0.00004 -1.41799 D21 0.70804 0.00000 -0.00003 -0.00001 -0.00004 0.70800 D22 2.83637 0.00000 -0.00002 -0.00001 -0.00004 2.83633 D23 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D24 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D25 -3.10252 0.00000 0.00000 -0.00001 0.00000 -3.10252 D26 0.03686 0.00000 0.00000 -0.00001 0.00000 0.03685 D27 -2.82598 0.00000 0.00002 0.00000 0.00001 -2.82597 D28 -0.83999 0.00000 0.00002 0.00000 0.00001 -0.83998 D29 1.28840 0.00000 0.00002 0.00000 0.00001 1.28842 D30 0.27635 0.00000 0.00002 0.00000 0.00002 0.27637 D31 2.26235 0.00000 0.00002 0.00000 0.00002 2.26236 D32 -1.89245 0.00000 0.00002 0.00000 0.00002 -1.89243 D33 0.01329 0.00000 0.00000 0.00000 0.00000 0.01328 D34 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D35 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D36 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D37 -0.41594 0.00000 0.00006 0.00000 0.00006 -0.41588 D38 -2.39856 0.00000 0.00005 0.00000 0.00005 -2.39851 D39 1.72283 0.00000 0.00005 0.00001 0.00007 1.72289 D40 -0.25979 0.00000 0.00005 0.00001 0.00006 -0.25974 D41 -2.59361 0.00000 0.00005 0.00001 0.00006 -2.59355 D42 1.70695 0.00000 0.00004 0.00001 0.00005 1.70700 D43 1.10367 0.00000 0.00002 0.00001 0.00003 1.10370 D44 -3.07666 0.00000 0.00002 0.00001 0.00003 -3.07663 D45 -1.05443 0.00000 0.00002 0.00001 0.00003 -1.05440 D46 -0.46561 0.00000 -0.00005 -0.00001 -0.00006 -0.46567 D47 1.43342 0.00000 -0.00006 -0.00001 -0.00006 1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.390232D-11 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(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7408 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.959 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3045 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2079 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9026 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4057 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5821 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7537 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2464 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3238 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9226 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5725 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8263 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9901 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7384 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7837 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5517 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7505 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6231 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7167 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.248 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5262 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2516 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9317 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3802 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8537 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9577 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2326 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2882 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2422 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5675 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5119 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0291 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8437 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7611 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9169 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1277 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8202 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8338 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6229 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4292 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7612 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5785 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8317 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4276 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7107 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8851 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.603 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8012 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2355 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2798 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4145 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6773 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078474 -0.158874 0.020849 2 6 0 -1.212698 -0.660852 0.189684 3 6 0 -2.295176 0.215536 0.377962 4 6 0 -2.065861 1.605289 0.373716 5 6 0 -0.767234 2.101239 0.200723 6 6 0 0.304306 1.222245 0.032579 7 1 0 -3.869945 -0.340795 1.710041 8 1 0 0.913207 -0.844532 -0.119103 9 1 0 -1.378938 -1.736431 0.183328 10 6 0 -3.656479 -0.323284 0.617913 11 6 0 -3.233442 2.541343 0.505539 12 1 0 -0.592091 3.176555 0.195158 13 1 0 1.313063 1.610696 -0.094737 14 1 0 -3.005585 3.576095 0.178861 15 16 0 -4.984689 0.634561 -0.224320 16 8 0 -4.258653 2.137197 -0.410132 17 8 0 -6.034247 0.719769 0.794149 18 1 0 -3.641119 2.569926 1.534387 19 1 0 -3.756134 -1.376145 0.294556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.298427 3.078129 2.136313 2.971149 4.227101 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.846275 4.600682 3.440593 2.192059 2.680651 15 S 5.130816 4.009665 2.787796 3.133611 4.485392 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477412 18 H 4.855154 4.259505 2.948226 2.181541 3.202740 19 H 4.032479 2.644184 2.162130 3.428155 4.586343 6 7 8 9 10 6 C 0.000000 7 H 4.762493 0.000000 8 H 2.159939 5.145683 0.000000 9 H 3.407315 3.237864 2.478079 0.000000 10 C 4.291747 1.112932 4.657996 2.715334 0.000000 11 C 3.805176 3.187895 5.389714 4.673580 2.897874 12 H 2.156220 5.040926 4.305092 4.975610 4.670981 13 H 1.088437 5.824870 2.487694 4.304352 5.380009 14 H 4.064158 4.293442 5.915036 5.555981 3.977635 15 S 5.327742 2.436335 6.081444 4.334654 1.841458 16 O 4.674796 3.284306 5.976917 4.863120 2.733762 17 O 6.403883 2.578344 7.179706 5.298860 2.602460 18 H 4.431483 2.924981 5.927431 5.048518 3.034934 19 H 4.827778 1.757414 4.717677 2.406915 1.105897 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.108760 2.446395 4.752722 0.000000 15 S 2.689865 5.092407 6.374270 3.568197 0.000000 16 O 1.432775 3.858797 5.605417 1.996878 1.679157 17 O 3.353496 6.000970 7.454317 4.208322 1.464961 18 H 1.107044 3.384981 5.302649 1.803809 2.940046 19 H 3.957832 5.545099 5.896570 5.010129 2.412783 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 2.085607 3.114177 0.000000 19 H 3.618381 3.135642 4.137861 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 2.998008 -0.931199 -0.162360 2 6 0 1.724924 -1.489840 -0.040738 3 6 0 0.605329 -0.665217 0.163628 4 6 0 0.779394 0.731251 0.223607 5 6 0 2.060239 1.284346 0.097720 6 6 0 3.168647 0.455816 -0.086863 7 1 0 -0.969886 -1.339961 1.439267 8 1 0 3.861660 -1.577151 -0.315147 9 1 0 1.601608 -2.569757 -0.096567 10 6 0 -0.737639 -1.266468 0.353321 11 6 0 -0.426573 1.614599 0.372466 12 1 0 2.192674 2.364867 0.141806 13 1 0 4.163337 0.888342 -0.177458 14 1 0 -0.234078 2.670705 0.095095 15 16 0 -2.087396 -0.325040 -0.473019 16 8 0 -1.418286 1.211341 -0.579759 17 8 0 -3.157688 -0.325242 0.527275 18 1 0 -0.853535 1.582344 1.393353 19 1 0 -0.789623 -2.307269 -0.016866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30695 -0.21957 -0.15101 0.36052 2 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04432 3 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02418 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32380 -0.18364 0.18942 0.29218 6 1PX -0.02541 0.00043 -0.03879 -0.16876 0.10616 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01416 9 3 C 1S 0.15796 0.36640 -0.05448 0.40560 -0.04524 10 1PX -0.04853 0.09680 -0.08982 -0.10182 0.07737 11 1PY 0.02177 0.06032 0.05205 -0.11164 -0.16549 12 1PZ 0.00247 -0.00853 0.00770 0.01290 -0.02785 13 4 C 1S 0.13608 0.38619 0.06605 -0.01067 -0.39829 14 1PX -0.04637 0.06545 -0.14803 -0.11089 0.00912 15 1PY -0.02672 -0.06333 0.06625 -0.16874 -0.10193 16 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01945 17 5 C 1S 0.04607 0.33290 -0.11003 -0.30107 -0.25342 18 1PX -0.02293 -0.03504 -0.06221 -0.06711 0.15212 19 1PY -0.01833 -0.11932 0.06337 0.03182 -0.03079 20 1PZ 0.00045 -0.00342 0.00728 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20264 -0.33284 0.12031 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01056 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09759 0.02877 -0.01008 0.17638 -0.02081 26 8 H 1S 0.00603 0.08675 -0.07203 -0.05850 0.15377 27 9 H 1S 0.01995 0.09407 -0.05956 0.10090 0.12473 28 10 C 1S 0.23188 0.08731 -0.01223 0.44146 -0.02781 29 1PX -0.04993 0.09982 0.01379 0.11242 -0.00169 30 1PY 0.07259 0.02399 0.02893 0.01408 -0.02587 31 1PZ -0.02521 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16108 0.18114 0.35701 -0.09942 -0.26649 33 1PX -0.04582 0.04943 -0.10912 0.02862 -0.18794 34 1PY -0.07157 -0.05001 -0.06429 -0.03240 0.00293 35 1PZ -0.03866 -0.02532 -0.10941 0.04078 -0.06856 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12624 -0.12388 37 13 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 38 14 H 1S 0.04341 0.06848 0.13035 -0.06314 -0.12686 39 15 S 1S 0.57419 -0.15242 -0.08839 0.02185 0.06609 40 1PX -0.05124 0.11359 0.18565 0.14057 0.07116 41 1PY 0.06730 0.00456 0.12774 -0.09946 0.12193 42 1PZ 0.23576 -0.07901 -0.09884 -0.00695 -0.05452 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04777 0.02847 0.03677 0.02839 0.00842 45 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00312 46 1D+2 0.02413 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00738 -0.00014 0.01540 -0.01637 0.01550 48 16 O 1S 0.32447 0.07916 0.59711 -0.20644 0.41894 49 1PX 0.00069 0.07352 0.13745 -0.01272 -0.07839 50 1PY -0.12126 0.02227 -0.00707 -0.02890 -0.08757 51 1PZ 0.09591 0.03309 0.14162 -0.03829 -0.01341 52 17 O 1S 0.47030 -0.24418 -0.33616 -0.18697 -0.13306 53 1PX 0.21763 -0.08183 -0.08826 -0.02088 -0.01675 54 1PY 0.00875 0.00106 0.02104 -0.02019 0.02143 55 1PZ -0.16649 0.07855 0.09283 0.04592 0.01481 56 18 H 1S 0.07071 0.06275 0.13006 -0.02908 -0.11222 57 19 H 1S 0.07887 0.03202 -0.02007 0.19529 0.00353 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17636 0.28051 0.23755 -0.01771 -0.21940 2 1PX -0.10663 0.14616 0.04374 -0.16228 -0.08420 3 1PY -0.16705 0.07092 -0.06226 -0.24046 0.11834 4 1PZ 0.00229 -0.01266 -0.01122 0.00257 0.01727 5 2 C 1S 0.32380 -0.12601 -0.09552 0.30201 0.15643 6 1PX 0.07454 0.14318 0.21459 0.09921 -0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00722 8 1PZ -0.00821 -0.02000 -0.03030 -0.02775 0.02226 9 3 C 1S 0.03801 -0.19600 -0.10113 -0.27453 0.12797 10 1PX 0.16201 -0.19739 -0.00125 0.07479 0.12840 11 1PY -0.00850 -0.07622 0.25826 -0.21599 -0.11419 12 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04564 13 4 C 1S 0.05680 -0.17346 0.25409 -0.09597 -0.17862 14 1PX -0.13362 -0.18468 -0.06770 0.15519 -0.13894 15 1PY 0.02207 0.13587 -0.00426 0.31348 -0.07397 16 1PZ 0.01783 0.03738 0.02035 -0.00035 0.03974 17 5 C 1S -0.28703 -0.14613 -0.15196 0.30061 -0.08859 18 1PX -0.13719 0.12517 -0.20320 -0.07313 0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ 0.01764 -0.01253 0.02571 0.01942 -0.02301 21 6 C 1S -0.28158 0.24812 -0.14401 -0.21356 0.20146 22 1PX 0.03765 0.12613 0.02551 -0.12819 0.07097 23 1PY -0.14867 -0.12472 -0.20586 0.14111 0.16125 24 1PZ -0.01415 -0.02347 -0.01596 0.02448 0.00485 25 7 H 1S -0.11918 0.16347 -0.08570 0.03905 -0.18524 26 8 H 1S 0.08698 0.16958 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08508 0.23684 0.07997 28 10 C 1S -0.28669 0.31367 -0.14194 0.07444 -0.24168 29 1PX 0.05838 -0.08874 -0.14999 -0.15345 0.05039 30 1PY -0.01343 -0.04470 0.14046 -0.10894 0.12970 31 1PZ 0.02107 0.02320 -0.06150 -0.02970 -0.11074 32 11 C 1S 0.31059 0.33306 -0.01349 0.07125 0.21297 33 1PX -0.00170 -0.02236 0.18108 0.04606 -0.06376 34 1PY 0.03846 0.07003 -0.11175 0.11505 0.06732 35 1PZ 0.00346 0.05454 0.10447 0.03119 0.19300 36 12 H 1S -0.12456 -0.03935 -0.11004 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09795 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06171 0.10109 0.10232 39 15 S 1S -0.20951 0.00603 0.35367 0.19691 0.25820 40 1PX -0.19607 0.07567 0.12614 0.06251 -0.00119 41 1PY -0.01405 -0.17737 0.06910 -0.03580 0.08577 42 1PZ 0.04182 0.06669 -0.04773 -0.01061 -0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 45 1D-1 0.01440 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 47 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 48 16 O 1S -0.08164 -0.24101 -0.18902 -0.03718 -0.21664 49 1PX 0.12560 0.14564 -0.12041 -0.04654 -0.07207 50 1PY 0.17252 0.12113 -0.27939 -0.04141 -0.12831 51 1PZ 0.09065 0.11305 -0.06065 -0.01225 0.11144 52 17 O 1S 0.31409 -0.07830 -0.33252 -0.20447 -0.23219 53 1PX -0.00811 0.01852 0.07707 0.05532 0.09313 54 1PY 0.00212 -0.04314 0.02073 -0.01353 0.04741 55 1PZ -0.02554 0.02752 -0.05328 -0.03203 -0.10493 56 18 H 1S 0.13598 0.17824 0.01075 0.03742 0.21803 57 19 H 1S -0.12407 0.16189 -0.12588 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04385 -0.03939 0.01456 0.16545 -0.07917 2 1PX 0.23808 0.04781 -0.18848 0.20292 0.16011 3 1PY -0.16295 -0.14698 -0.20912 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 S 1S 0.00000 0.00000 0.00000 1.83801 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76269 42 1PZ 0.00000 1.04890 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86897 49 1PX 0.00000 0.00000 0.00000 1.59192 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50867 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58924 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62410 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 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 1.03890 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88606 34 1PY 1.04867 35 1PZ 0.98810 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77483 41 1PY 0.76269 42 1PZ 1.04890 43 1D 0 0.08568 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86897 49 1PX 1.59192 50 1PY 1.50867 51 1PZ 1.58924 52 17 O 1S 1.88506 53 1PX 1.49436 54 1PY 1.70007 55 1PZ 1.62410 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611928 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779663 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811362 Mulliken charges: 1 1 C -0.111163 2 C -0.207565 3 C 0.095701 4 C -0.100457 5 C -0.125088 6 C -0.166732 7 H 0.209154 8 H 0.145876 9 H 0.153590 10 C -0.611928 11 C -0.020728 12 H 0.148906 13 H 0.150860 14 H 0.154582 15 S 1.220337 16 O -0.558797 17 O -0.703584 18 H 0.138400 19 H 0.188638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053975 3 C 0.095701 4 C -0.100457 5 C 0.023818 6 C -0.015873 10 C -0.214137 11 C 0.272254 15 S 1.220337 16 O -0.558797 17 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008579688D+02 E-N=-6.104192706668D+02 KE=-3.436849901326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160757 -0.937680 2 O -1.111254 -1.081555 3 O -1.070997 -0.934249 4 O -1.003807 -0.991748 5 O -0.982877 -0.937131 6 O -0.916733 -0.877250 7 O -0.870007 -0.845269 8 O -0.806935 -0.725397 9 O -0.787872 -0.763319 10 O -0.716399 -0.688453 11 O -0.653323 -0.584974 12 O -0.620931 -0.557316 13 O -0.609319 -0.553360 14 O -0.586252 -0.580626 15 O -0.563396 -0.506702 16 O -0.544224 -0.498999 17 O -0.535611 -0.487258 18 O -0.528067 -0.495995 19 O -0.518420 -0.443256 20 O -0.494420 -0.437656 21 O -0.475217 -0.434422 22 O -0.468359 -0.425729 23 O -0.454672 -0.354929 24 O -0.449175 -0.417601 25 O -0.406903 -0.288828 26 O -0.399293 -0.284455 27 O -0.365654 -0.389262 28 O -0.358150 -0.384328 29 O -0.326918 -0.276503 30 V -0.004162 -0.254685 31 V -0.001279 -0.276132 32 V 0.010791 -0.144370 33 V 0.030060 -0.154874 34 V 0.044745 -0.118400 35 V 0.083889 -0.235326 36 V 0.111887 -0.148599 37 V 0.123872 -0.198463 38 V 0.133843 -0.196886 39 V 0.157425 -0.230063 40 V 0.164690 -0.216548 41 V 0.169258 -0.171518 42 V 0.174053 -0.205550 43 V 0.176355 -0.223963 44 V 0.182995 -0.226133 45 V 0.190643 -0.240628 46 V 0.195709 -0.245615 47 V 0.199528 -0.257203 48 V 0.204694 -0.250305 49 V 0.207684 -0.124601 50 V 0.209736 -0.209528 51 V 0.213653 -0.151567 52 V 0.215525 -0.228911 53 V 0.218250 -0.228649 54 V 0.221876 -0.191962 55 V 0.229602 -0.122928 56 V 0.233620 -0.106225 57 V 0.265493 -0.030357 Total kinetic energy from orbitals=-3.436849901326D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|JH6415|07-Feb-20 18|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0784743901,-0.158874471 3,0.0208487913|C,-1.2126982876,-0.6608524184,0.1896835905|C,-2.2951756 417,0.2155357707,0.3779617126|C,-2.0658606254,1.6052890686,0.373715862 4|C,-0.7672335605,2.1012394098,0.2007225847|C,0.3043055891,1.222244920 9,0.0325786619|H,-3.8699445049,-0.3407945183,1.7100408727|H,0.91320686 87,-0.8445319086,-0.1191033479|H,-1.3789380774,-1.7364305615,0.1833283 84|C,-3.6564792304,-0.3232839467,0.6179131275|C,-3.2334419547,2.541342 7541,0.5055385934|H,-0.5920912671,3.1765545429,0.1951578111|H,1.313063 4096,1.6106956855,-0.0947373779|H,-3.0055846047,3.5760945278,0.1788614 287|S,-4.9846891528,0.6345613907,-0.2243201609|O,-4.2586527697,2.13719 66312,-0.4101320451|O,-6.0342471304,0.7197690321,0.7941488682|H,-3.641 118545,2.5699264817,1.5343868015|H,-3.756134325,-1.3761454713,0.294555 8414||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.361e-009 |RMSF=3.859e-007|Dipole=1.5402415,-0.438267,-0.3394718|PG=C01 [X(C8H8O 2S1)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:51:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA Product PM6 Optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0784743901,-0.1588744713,0.0208487913 C,0,-1.2126982876,-0.6608524184,0.1896835905 C,0,-2.2951756417,0.2155357707,0.3779617126 C,0,-2.0658606254,1.6052890686,0.3737158624 C,0,-0.7672335605,2.1012394098,0.2007225847 C,0,0.3043055891,1.2222449209,0.0325786619 H,0,-3.8699445049,-0.3407945183,1.7100408727 H,0,0.9132068687,-0.8445319086,-0.1191033479 H,0,-1.3789380774,-1.7364305615,0.183328384 C,0,-3.6564792304,-0.3232839467,0.6179131275 C,0,-3.2334419547,2.5413427541,0.5055385934 H,0,-0.5920912671,3.1765545429,0.1951578111 H,0,1.3130634096,1.6106956855,-0.0947373779 H,0,-3.0055846047,3.5760945278,0.1788614287 S,0,-4.9846891528,0.6345613907,-0.2243201609 O,0,-4.2586527697,2.1371966312,-0.4101320451 O,0,-6.0342471304,0.7197690321,0.7941488682 H,0,-3.641118545,2.5699264817,1.5343868015 H,0,-3.756134325,-1.3761454713,0.2945558414 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(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8764 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7408 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.959 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1267 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5446 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2079 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7133 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2313 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9397 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9026 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.512 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4057 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5821 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7537 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.2464 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3238 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9226 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5725 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8263 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9901 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7384 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7837 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2403 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5517 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.412 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2498 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7505 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6231 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7167 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4624 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9742 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.248 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5262 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2516 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9317 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3802 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8537 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9577 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2326 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2882 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2422 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5675 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5119 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0291 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8437 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7611 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1117 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9169 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1277 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8202 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8338 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6229 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4292 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7612 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5785 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5486 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8317 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4276 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7107 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8851 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -148.603 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 97.8012 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2355 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2798 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -60.4145 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6773 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078474 -0.158874 0.020849 2 6 0 -1.212698 -0.660852 0.189684 3 6 0 -2.295176 0.215536 0.377962 4 6 0 -2.065861 1.605289 0.373716 5 6 0 -0.767234 2.101239 0.200723 6 6 0 0.304306 1.222245 0.032579 7 1 0 -3.869945 -0.340795 1.710041 8 1 0 0.913207 -0.844532 -0.119103 9 1 0 -1.378938 -1.736431 0.183328 10 6 0 -3.656479 -0.323284 0.617913 11 6 0 -3.233442 2.541343 0.505539 12 1 0 -0.592091 3.176555 0.195158 13 1 0 1.313063 1.610696 -0.094737 14 1 0 -3.005585 3.576095 0.178861 15 16 0 -4.984689 0.634561 -0.224320 16 8 0 -4.258653 2.137197 -0.410132 17 8 0 -6.034247 0.719769 0.794149 18 1 0 -3.641119 2.569926 1.534387 19 1 0 -3.756134 -1.376145 0.294556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.298427 3.078129 2.136313 2.971149 4.227101 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.846275 4.600682 3.440593 2.192059 2.680651 15 S 5.130816 4.009665 2.787796 3.133611 4.485392 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477412 18 H 4.855154 4.259505 2.948226 2.181541 3.202740 19 H 4.032479 2.644184 2.162130 3.428155 4.586343 6 7 8 9 10 6 C 0.000000 7 H 4.762493 0.000000 8 H 2.159939 5.145683 0.000000 9 H 3.407315 3.237864 2.478079 0.000000 10 C 4.291747 1.112932 4.657996 2.715334 0.000000 11 C 3.805176 3.187895 5.389714 4.673580 2.897874 12 H 2.156220 5.040926 4.305092 4.975610 4.670981 13 H 1.088437 5.824870 2.487694 4.304352 5.380009 14 H 4.064158 4.293442 5.915036 5.555981 3.977635 15 S 5.327742 2.436335 6.081444 4.334654 1.841458 16 O 4.674796 3.284306 5.976917 4.863120 2.733762 17 O 6.403883 2.578344 7.179706 5.298860 2.602460 18 H 4.431483 2.924981 5.927431 5.048518 3.034934 19 H 4.827778 1.757414 4.717677 2.406915 1.105897 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.108760 2.446395 4.752722 0.000000 15 S 2.689865 5.092407 6.374270 3.568197 0.000000 16 O 1.432775 3.858797 5.605417 1.996878 1.679157 17 O 3.353496 6.000970 7.454317 4.208322 1.464961 18 H 1.107044 3.384981 5.302649 1.803809 2.940046 19 H 3.957832 5.545099 5.896570 5.010129 2.412783 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 2.085607 3.114177 0.000000 19 H 3.618381 3.135642 4.137861 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 2.998008 -0.931199 -0.162360 2 6 0 1.724924 -1.489840 -0.040738 3 6 0 0.605329 -0.665217 0.163628 4 6 0 0.779394 0.731251 0.223607 5 6 0 2.060239 1.284346 0.097720 6 6 0 3.168647 0.455816 -0.086863 7 1 0 -0.969886 -1.339961 1.439267 8 1 0 3.861660 -1.577151 -0.315147 9 1 0 1.601608 -2.569757 -0.096567 10 6 0 -0.737639 -1.266468 0.353321 11 6 0 -0.426573 1.614599 0.372466 12 1 0 2.192674 2.364867 0.141806 13 1 0 4.163337 0.888342 -0.177458 14 1 0 -0.234078 2.670705 0.095095 15 16 0 -2.087396 -0.325040 -0.473019 16 8 0 -1.418286 1.211341 -0.579759 17 8 0 -3.157688 -0.325242 0.527275 18 1 0 -0.853535 1.582344 1.393353 19 1 0 -0.789623 -2.307269 -0.016866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665414586296 -1.759711240676 -0.306815358539 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 3.259634708585 -2.815389498143 -0.076984407472 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 1.143906717630 -1.257077584186 0.309212730243 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 1.472840497059 1.381863793765 0.422555648716 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 3.893287033533 2.427061465523 0.184663602910 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 5.987874175698 0.861367458696 -0.164147120053 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 -1.832818616013 -2.532158741641 2.719819710258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.297478894027 -2.980383037056 -0.595541688624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.026600744227 -4.856136848445 -0.182484627664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.393936324713 -2.393276922590 0.667680335558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.806106876074 3.051150384472 0.703858626611 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143553903937 4.468950286962 0.267973909283 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867567336708 1.678722710440 -0.335346515222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.442344172809 5.046901156237 0.179704434212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.944606562576 -0.614236518711 -0.893875557882 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.680172897584 2.289102800598 -1.095585501853 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.967164884397 -0.614618960139 0.996405077585 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.612946547610 2.990197445058 2.633054899819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492171393475 -4.360106537034 -0.031872149653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008579688 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exo DA Product PM6 Optimised.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) = -0.789678062769E-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=4.15D-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=1.71D-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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02879 0.30695 -0.21957 -0.15101 0.36052 2 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04432 3 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02418 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32380 -0.18364 0.18942 0.29218 6 1PX -0.02541 0.00043 -0.03879 -0.16876 0.10616 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01416 9 3 C 1S 0.15796 0.36640 -0.05448 0.40560 -0.04524 10 1PX -0.04853 0.09680 -0.08982 -0.10182 0.07737 11 1PY 0.02177 0.06032 0.05205 -0.11164 -0.16549 12 1PZ 0.00247 -0.00853 0.00770 0.01290 -0.02785 13 4 C 1S 0.13608 0.38619 0.06605 -0.01067 -0.39829 14 1PX -0.04637 0.06545 -0.14803 -0.11089 0.00912 15 1PY -0.02672 -0.06333 0.06625 -0.16874 -0.10193 16 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01945 17 5 C 1S 0.04607 0.33290 -0.11003 -0.30107 -0.25342 18 1PX -0.02293 -0.03504 -0.06221 -0.06711 0.15212 19 1PY -0.01833 -0.11932 0.06337 0.03182 -0.03079 20 1PZ 0.00045 -0.00342 0.00728 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20264 -0.33284 0.12031 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01056 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09759 0.02877 -0.01008 0.17638 -0.02081 26 8 H 1S 0.00603 0.08675 -0.07203 -0.05850 0.15377 27 9 H 1S 0.01995 0.09407 -0.05956 0.10090 0.12473 28 10 C 1S 0.23188 0.08731 -0.01223 0.44146 -0.02781 29 1PX -0.04993 0.09982 0.01379 0.11242 -0.00169 30 1PY 0.07259 0.02399 0.02893 0.01408 -0.02587 31 1PZ -0.02521 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16108 0.18114 0.35701 -0.09942 -0.26649 33 1PX -0.04582 0.04943 -0.10912 0.02862 -0.18795 34 1PY -0.07157 -0.05001 -0.06429 -0.03240 0.00293 35 1PZ -0.03866 -0.02532 -0.10941 0.04078 -0.06856 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12624 -0.12388 37 13 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 38 14 H 1S 0.04341 0.06848 0.13035 -0.06314 -0.12686 39 15 S 1S 0.57419 -0.15242 -0.08839 0.02185 0.06609 40 1PX -0.05124 0.11359 0.18565 0.14057 0.07116 41 1PY 0.06730 0.00456 0.12774 -0.09946 0.12193 42 1PZ 0.23576 -0.07901 -0.09884 -0.00695 -0.05452 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04777 0.02847 0.03677 0.02839 0.00842 45 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00312 46 1D+2 0.02413 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00738 -0.00014 0.01540 -0.01637 0.01550 48 16 O 1S 0.32447 0.07916 0.59711 -0.20644 0.41894 49 1PX 0.00069 0.07352 0.13745 -0.01272 -0.07839 50 1PY -0.12126 0.02227 -0.00707 -0.02890 -0.08757 51 1PZ 0.09591 0.03309 0.14162 -0.03829 -0.01341 52 17 O 1S 0.47030 -0.24418 -0.33616 -0.18697 -0.13306 53 1PX 0.21763 -0.08183 -0.08826 -0.02088 -0.01675 54 1PY 0.00875 0.00106 0.02104 -0.02019 0.02143 55 1PZ -0.16649 0.07855 0.09283 0.04592 0.01481 56 18 H 1S 0.07071 0.06275 0.13006 -0.02908 -0.11222 57 19 H 1S 0.07887 0.03202 -0.02007 0.19529 0.00353 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17636 0.28051 0.23755 -0.01771 -0.21940 2 1PX -0.10663 0.14616 0.04374 -0.16228 -0.08420 3 1PY -0.16705 0.07092 -0.06226 -0.24046 0.11834 4 1PZ 0.00229 -0.01266 -0.01122 0.00257 0.01727 5 2 C 1S 0.32380 -0.12601 -0.09552 0.30201 0.15643 6 1PX 0.07454 0.14318 0.21459 0.09921 -0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00722 8 1PZ -0.00821 -0.02000 -0.03030 -0.02775 0.02226 9 3 C 1S 0.03801 -0.19600 -0.10113 -0.27453 0.12797 10 1PX 0.16201 -0.19739 -0.00125 0.07479 0.12840 11 1PY -0.00850 -0.07622 0.25826 -0.21599 -0.11419 12 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04564 13 4 C 1S 0.05680 -0.17346 0.25409 -0.09597 -0.17862 14 1PX -0.13362 -0.18468 -0.06770 0.15519 -0.13894 15 1PY 0.02207 0.13587 -0.00426 0.31348 -0.07397 16 1PZ 0.01783 0.03738 0.02035 -0.00035 0.03974 17 5 C 1S -0.28703 -0.14613 -0.15196 0.30061 -0.08859 18 1PX -0.13719 0.12517 -0.20320 -0.07313 0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ 0.01764 -0.01253 0.02571 0.01942 -0.02301 21 6 C 1S -0.28159 0.24812 -0.14401 -0.21356 0.20146 22 1PX 0.03765 0.12613 0.02551 -0.12819 0.07097 23 1PY -0.14867 -0.12472 -0.20586 0.14111 0.16125 24 1PZ -0.01415 -0.02347 -0.01596 0.02448 0.00485 25 7 H 1S -0.11918 0.16347 -0.08570 0.03905 -0.18524 26 8 H 1S 0.08698 0.16958 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08508 0.23684 0.07997 28 10 C 1S -0.28669 0.31367 -0.14194 0.07444 -0.24168 29 1PX 0.05838 -0.08874 -0.14999 -0.15345 0.05039 30 1PY -0.01343 -0.04470 0.14046 -0.10894 0.12970 31 1PZ 0.02107 0.02320 -0.06150 -0.02970 -0.11074 32 11 C 1S 0.31059 0.33306 -0.01349 0.07125 0.21297 33 1PX -0.00170 -0.02236 0.18108 0.04606 -0.06376 34 1PY 0.03846 0.07003 -0.11175 0.11505 0.06732 35 1PZ 0.00346 0.05454 0.10447 0.03119 0.19300 36 12 H 1S -0.12456 -0.03935 -0.11004 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09795 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06171 0.10109 0.10232 39 15 S 1S -0.20951 0.00603 0.35367 0.19691 0.25820 40 1PX -0.19607 0.07567 0.12614 0.06251 -0.00119 41 1PY -0.01405 -0.17737 0.06910 -0.03580 0.08577 42 1PZ 0.04182 0.06669 -0.04773 -0.01061 -0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 45 1D-1 0.01440 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 47 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 48 16 O 1S -0.08164 -0.24101 -0.18902 -0.03718 -0.21664 49 1PX 0.12560 0.14564 -0.12041 -0.04654 -0.07207 50 1PY 0.17252 0.12113 -0.27939 -0.04141 -0.12831 51 1PZ 0.09065 0.11305 -0.06065 -0.01225 0.11144 52 17 O 1S 0.31409 -0.07830 -0.33252 -0.20447 -0.23219 53 1PX -0.00811 0.01852 0.07707 0.05532 0.09313 54 1PY 0.00212 -0.04314 0.02073 -0.01353 0.04741 55 1PZ -0.02554 0.02752 -0.05328 -0.03203 -0.10493 56 18 H 1S 0.13598 0.17824 0.01075 0.03742 0.21803 57 19 H 1S -0.12407 0.16189 -0.12588 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04385 -0.03939 0.01456 0.16545 -0.07917 2 1PX 0.23808 0.04781 -0.18848 0.20292 0.16011 3 1PY -0.16295 -0.14698 -0.20912 -0.15625 -0.11268 4 1PZ -0.03357 -0.05036 0.02941 -0.03821 0.04208 5 2 C 1S 0.02851 0.07716 0.02633 -0.15241 0.04468 6 1PX -0.04227 0.01731 0.28550 -0.02474 -0.05350 7 1PY -0.25419 -0.16369 -0.03827 0.20119 -0.19304 8 1PZ 0.00355 -0.07825 0.00017 0.01503 0.10867 9 3 C 1S 0.06734 0.02088 -0.04979 0.24098 -0.01278 10 1PX -0.20585 -0.05654 -0.10245 -0.10638 0.13918 11 1PY -0.07925 0.11053 0.20076 -0.03971 0.13045 12 1PZ 0.06008 -0.13035 0.11322 0.00718 0.19602 13 4 C 1S 0.06882 0.06150 -0.07097 -0.17190 0.13836 14 1PX -0.17984 -0.16730 -0.08914 0.11995 0.11043 15 1PY 0.12334 -0.05279 -0.20609 -0.14748 -0.10541 16 1PZ 0.07952 -0.15602 0.08150 -0.02467 0.11181 17 5 C 1S 0.03856 0.00069 0.09826 0.15340 -0.04268 18 1PX 0.01336 0.08694 0.26106 0.02158 -0.09923 19 1PY 0.25876 0.11428 0.00215 0.28916 -0.06192 20 1PZ 0.03407 -0.07932 0.00700 0.01130 0.08539 21 6 C 1S 0.03647 0.03899 -0.04938 -0.17764 0.03589 22 1PX 0.26430 0.14706 -0.19829 -0.03472 0.24585 23 1PY 0.10020 0.17439 0.21503 -0.03006 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 S 1S 0.00000 0.00000 0.00000 1.83801 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76269 42 1PZ 0.00000 1.04890 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86897 49 1PX 0.00000 0.00000 0.00000 1.59192 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50867 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58924 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62410 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 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 1.03890 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88606 34 1PY 1.04867 35 1PZ 0.98810 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77483 41 1PY 0.76269 42 1PZ 1.04890 43 1D 0 0.08568 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86897 49 1PX 1.59192 50 1PY 1.50867 51 1PZ 1.58924 52 17 O 1S 1.88506 53 1PX 1.49436 54 1PY 1.70007 55 1PZ 1.62410 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611928 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779663 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811362 Mulliken charges: 1 1 C -0.111163 2 C -0.207565 3 C 0.095701 4 C -0.100457 5 C -0.125088 6 C -0.166732 7 H 0.209154 8 H 0.145876 9 H 0.153590 10 C -0.611928 11 C -0.020728 12 H 0.148906 13 H 0.150860 14 H 0.154582 15 S 1.220337 16 O -0.558797 17 O -0.703584 18 H 0.138400 19 H 0.188638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053975 3 C 0.095701 4 C -0.100457 5 C 0.023818 6 C -0.015873 10 C -0.214137 11 C 0.272254 15 S 1.220337 16 O -0.558797 17 O -0.703584 APT charges: 1 1 C -0.104363 2 C -0.271615 3 C 0.210353 4 C -0.146045 5 C -0.105647 6 C -0.263753 7 H 0.207803 8 H 0.181976 9 H 0.180916 10 C -0.820984 11 C 0.101588 12 H 0.173435 13 H 0.194150 14 H 0.129594 15 S 1.587639 16 O -0.760368 17 O -0.817154 18 H 0.108381 19 H 0.214069 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077613 2 C -0.090699 3 C 0.210353 4 C -0.146045 5 C 0.067788 6 C -0.069602 10 C -0.399112 11 C 0.339563 15 S 1.587639 16 O -0.760368 17 O -0.817154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008579688D+02 E-N=-6.104192706510D+02 KE=-3.436849901358D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160757 -0.937680 2 O -1.111254 -1.081555 3 O -1.070997 -0.934249 4 O -1.003807 -0.991748 5 O -0.982877 -0.937131 6 O -0.916733 -0.877250 7 O -0.870007 -0.845269 8 O -0.806935 -0.725397 9 O -0.787872 -0.763319 10 O -0.716399 -0.688453 11 O -0.653323 -0.584974 12 O -0.620931 -0.557316 13 O -0.609319 -0.553360 14 O -0.586252 -0.580626 15 O -0.563396 -0.506702 16 O -0.544224 -0.498999 17 O -0.535611 -0.487258 18 O -0.528067 -0.495995 19 O -0.518420 -0.443256 20 O -0.494420 -0.437656 21 O -0.475217 -0.434422 22 O -0.468359 -0.425729 23 O -0.454672 -0.354929 24 O -0.449175 -0.417601 25 O -0.406903 -0.288828 26 O -0.399293 -0.284455 27 O -0.365654 -0.389262 28 O -0.358150 -0.384328 29 O -0.326918 -0.276503 30 V -0.004162 -0.254685 31 V -0.001279 -0.276132 32 V 0.010791 -0.144370 33 V 0.030060 -0.154874 34 V 0.044745 -0.118400 35 V 0.083889 -0.235326 36 V 0.111887 -0.148599 37 V 0.123872 -0.198463 38 V 0.133843 -0.196886 39 V 0.157425 -0.230063 40 V 0.164690 -0.216548 41 V 0.169258 -0.171518 42 V 0.174053 -0.205550 43 V 0.176355 -0.223963 44 V 0.182995 -0.226133 45 V 0.190643 -0.240628 46 V 0.195709 -0.245615 47 V 0.199528 -0.257203 48 V 0.204694 -0.250305 49 V 0.207684 -0.124602 50 V 0.209736 -0.209528 51 V 0.213653 -0.151567 52 V 0.215525 -0.228911 53 V 0.218250 -0.228649 54 V 0.221876 -0.191962 55 V 0.229602 -0.122928 56 V 0.233620 -0.106225 57 V 0.265493 -0.030357 Total kinetic energy from orbitals=-3.436849901358D+01 Exact polarizability: 142.013 3.483 102.856 -8.204 -0.303 38.574 Approx polarizability: 106.386 5.825 95.495 -10.284 -0.280 30.852 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 --- -1.0767 -0.6281 -0.0722 0.7511 1.0424 1.1630 Low frequencies --- 46.1096 115.6945 147.1239 Diagonal vibrational polarizability: 36.8337054 35.4101953 54.2276151 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 -- 46.1096 115.6945 147.1239 Red. masses -- 5.4267 4.9233 3.6119 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5097 3.4713 5.3374 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 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6932 270.8179 296.5278 Red. masses -- 3.8998 4.8834 5.1605 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4637 3.1957 19.9495 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 -0.15 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1175 351.3942 431.1286 Red. masses -- 3.8789 4.5253 3.4633 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6010 13.1027 39.4175 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 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6615 468.6268 558.3085 Red. masses -- 3.0384 3.5949 4.0355 Frc consts -- 0.3556 0.4651 0.7411 IR Inten -- 9.9248 0.2464 5.8630 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 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4882 643.4426 692.1961 Red. masses -- 5.4960 7.7073 4.5215 Frc consts -- 1.0836 1.8801 1.2764 IR Inten -- 5.6336 72.2018 23.6721 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 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8468 798.4101 831.0035 Red. masses -- 4.8003 1.2224 5.2348 Frc consts -- 1.5607 0.4591 2.1299 IR Inten -- 26.7461 49.9961 8.1587 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 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7688 881.2924 902.3494 Red. masses -- 1.7942 2.9493 1.4700 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.8207 5.0236 11.7131 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 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1308 971.6022 984.8588 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7942 6.7434 0.6981 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 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1814 1068.0018 1084.6725 Red. masses -- 1.8450 6.4766 2.4136 Frc consts -- 1.1943 4.3525 1.6731 IR Inten -- 78.9863 151.1317 78.7153 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 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0147 1131.4029 1150.4780 Red. masses -- 2.5052 1.3013 1.4232 Frc consts -- 1.7991 0.9814 1.1099 IR Inten -- 7.1170 20.6045 8.3908 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 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8484 1199.9519 1236.7671 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1010 54.9112 25.8540 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 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9259 1265.1644 1268.5977 Red. masses -- 1.2916 1.2156 1.1293 Frc consts -- 1.1813 1.1464 1.0708 IR Inten -- 29.8671 18.2457 26.2042 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 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.45 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8730 1294.1339 1354.1130 Red. masses -- 1.8486 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4516 39.6061 5.3406 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 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1800 1532.3170 1638.7743 Red. masses -- 4.9344 5.0438 10.4080 Frc consts -- 6.4560 6.9776 16.4685 IR Inten -- 14.7289 38.8909 4.0129 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 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9123 2652.9711 2655.3276 Red. masses -- 10.9562 1.0843 1.0856 Frc consts -- 17.5725 4.4962 4.5099 IR Inten -- 16.7965 66.9600 88.4969 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 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 0.07 0.03 -0.32 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.23 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.13 -0.01 -0.31 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9791 2734.2829 2747.4207 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5094 89.7774 13.9956 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 -0.03 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 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0918 2757.7803 2766.7498 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7346 213.2442 135.8800 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 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.075332620.976873181.19660 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) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356047.6 (Joules/Mol) 85.09741 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 166.46 211.68 340.55 389.65 (Kelvin) 426.64 490.79 505.58 620.30 641.21 674.25 803.28 832.31 925.77 995.91 1068.79 1148.73 1195.63 1241.33 1267.98 1298.28 1365.59 1397.92 1416.99 1508.10 1536.61 1560.60 1588.43 1627.83 1655.28 1664.44 1726.46 1779.43 1792.61 1820.29 1825.23 1831.38 1861.97 1948.26 2144.03 2204.66 2357.83 2373.85 3817.03 3820.42 3913.44 3934.02 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 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 30.580 24.338 Vibration 1 0.595 1.979 4.978 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 0.644536D-46 -46.190753 -106.358140 Total V=0 0.153465D+17 16.186010 37.269666 Vib (Bot) 0.844405D-60 -60.073449 -138.324228 Vib (Bot) 1 0.448492D+01 0.651755 1.500721 Vib (Bot) 2 0.176809D+01 0.247503 0.569898 Vib (Bot) 3 0.137935D+01 0.139675 0.321615 Vib (Bot) 4 0.829659D+00 -0.081101 -0.186741 Vib (Bot) 5 0.713324D+00 -0.146713 -0.337820 Vib (Bot) 6 0.642593D+00 -0.192064 -0.442243 Vib (Bot) 7 0.543958D+00 -0.264434 -0.608882 Vib (Bot) 8 0.524574D+00 -0.280193 -0.645168 Vib (Bot) 9 0.403790D+00 -0.393845 -0.906861 Vib (Bot) 10 0.386144D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277119 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332514 Vib (V=0) 0.201055D+03 2.303314 5.303577 Vib (V=0) 1 0.501271D+01 0.700072 1.611976 Vib (V=0) 2 0.233742D+01 0.368738 0.849050 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146868D+01 0.166926 0.384361 Vib (V=0) 5 0.137111D+01 0.137072 0.315620 Vib (V=0) 6 0.131420D+01 0.118662 0.273230 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122469D+01 0.088027 0.202689 Vib (V=0) 9 0.114269D+01 0.057927 0.133382 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891624D+06 5.950182 13.700800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000032 -0.000000118 -0.000000029 2 6 0.000000029 -0.000000035 0.000000148 3 6 0.000000457 -0.000000298 0.000000061 4 6 -0.000000254 0.000000310 -0.000000443 5 6 0.000000202 0.000000060 0.000000001 6 6 -0.000000050 0.000000154 0.000000022 7 1 -0.000000248 -0.000000198 0.000000093 8 1 0.000000015 -0.000000005 -0.000000003 9 1 0.000000012 -0.000000023 0.000000023 10 6 -0.000000433 0.000000657 -0.000000564 11 6 -0.000000749 0.000000196 0.000000046 12 1 0.000000034 0.000000020 -0.000000021 13 1 0.000000016 0.000000014 -0.000000016 14 1 -0.000000039 0.000000171 0.000000065 15 16 -0.000000320 0.000001086 0.000000284 16 8 0.000000923 -0.000001777 0.000000608 17 8 0.000000306 -0.000000299 -0.000000138 18 1 0.000000196 0.000000078 -0.000000153 19 1 -0.000000129 0.000000008 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000974 RMS 0.000000221 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 --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48161 0.49196 0.52694 0.53117 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 78.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 3.17315 0.00000 0.00000 -0.00001 -0.00001 3.17314 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96185 0.00000 0.00000 0.00000 0.00000 1.96184 A22 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A23 1.82830 0.00000 0.00000 0.00000 0.00000 1.82830 A24 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A25 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90105 A27 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A28 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A29 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A30 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00000 0.00001 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00000 0.00000 2.08414 D1 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01087 D6 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D7 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D8 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D9 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D10 -3.09356 0.00000 0.00000 0.00000 0.00000 -3.09356 D11 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D12 0.03930 0.00000 0.00000 0.00000 0.00000 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08804 0.00000 0.00000 0.00001 0.00001 3.08805 D15 3.09587 0.00000 0.00000 0.00000 0.00000 3.09587 D16 -0.08471 0.00000 0.00000 0.00001 0.00001 -0.08471 D17 1.69223 0.00000 0.00000 -0.00005 -0.00005 1.69218 D18 -2.46497 0.00000 0.00000 -0.00005 -0.00005 -2.46502 D19 -0.33664 0.00000 0.00000 -0.00005 -0.00005 -0.33669 D20 -1.41794 0.00000 0.00000 -0.00005 -0.00005 -1.41800 D21 0.70804 0.00000 0.00000 -0.00005 -0.00005 0.70799 D22 2.83637 0.00000 0.00000 -0.00005 -0.00005 2.83632 D23 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D24 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D25 -3.10252 0.00000 0.00000 -0.00001 -0.00001 -3.10252 D26 0.03686 0.00000 0.00000 -0.00001 -0.00001 0.03685 D27 -2.82598 0.00000 0.00000 0.00002 0.00002 -2.82597 D28 -0.83999 0.00000 0.00000 0.00001 0.00001 -0.83997 D29 1.28840 0.00000 0.00000 0.00002 0.00002 1.28842 D30 0.27635 0.00000 0.00000 0.00002 0.00002 0.27637 D31 2.26235 0.00000 0.00000 0.00002 0.00002 2.26237 D32 -1.89245 0.00000 0.00000 0.00002 0.00002 -1.89243 D33 0.01329 0.00000 0.00000 0.00000 0.00000 0.01328 D34 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D35 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D36 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D37 -0.41594 0.00000 0.00000 0.00007 0.00007 -0.41587 D38 -2.39856 0.00000 0.00000 0.00006 0.00006 -2.39850 D39 1.72283 0.00000 0.00000 0.00007 0.00007 1.72290 D40 -0.25979 0.00000 0.00000 0.00007 0.00007 -0.25973 D41 -2.59361 0.00000 0.00000 0.00007 0.00007 -2.59354 D42 1.70695 0.00000 0.00000 0.00006 0.00006 1.70701 D43 1.10367 0.00000 0.00000 0.00003 0.00003 1.10369 D44 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D45 -1.05443 0.00000 0.00000 0.00003 0.00003 -1.05441 D46 -0.46561 0.00000 0.00000 -0.00006 -0.00006 -0.46567 D47 1.43342 0.00000 0.00000 -0.00006 -0.00006 1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.220524D-11 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(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7408 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.959 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3045 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2079 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9026 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4057 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5821 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7537 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2464 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3238 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9226 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5725 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8263 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9901 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7384 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7837 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5517 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7505 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6231 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7167 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.248 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5262 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2516 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9317 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3802 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8537 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9577 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2326 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2882 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2422 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5675 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5119 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0291 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8437 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7611 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9169 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1277 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8202 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8338 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6229 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4292 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7612 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5785 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8317 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4276 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7107 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8851 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.603 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8012 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2355 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2798 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4145 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6773 -DE/DX = 0.0 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:51:36 2018.