Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\D iels-Alder\TS\Exo\TS\MIN(TS-PM6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74795 -1.09428 -0.46668 C 1.60417 -1.54845 0.10104 C 0.60045 -0.63272 0.63582 C 0.86516 0.79368 0.52515 C 2.09598 1.21978 -0.12434 C 3.00289 0.32418 -0.58639 H -1.2349 -0.56338 1.78231 H 3.50481 -1.77948 -0.84872 H 1.40282 -2.61452 0.19564 C -0.60576 -1.10852 1.08909 C -0.09818 1.71597 0.87039 H 2.26546 2.29335 -0.21373 H 3.93247 0.6388 -1.05471 H -0.01242 2.76182 0.59651 O -1.44498 1.19442 -0.51313 S -1.98739 -0.15679 -0.61572 O -3.25547 -0.64455 -0.17869 H -0.84409 -2.16315 1.07718 H -0.88819 1.51836 1.58695 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3553 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4462 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4601 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.455 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4554 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3776 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3557 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4596 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4272 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8065 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4747 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7188 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5599 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3634 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0662 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5105 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4814 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6318 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3471 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6665 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4775 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.627 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1424 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2264 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1197 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0434 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8368 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1504 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8554 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.706 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8046 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.0629 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.5647 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.4715 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.5844 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 85.3556 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.7019 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.6843 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2272 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9875 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8428 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0574 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2362 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.645 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8313 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2875 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6354 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7082 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4707 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4565 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8714 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7279 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1167 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2602 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.6039 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 0.797 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.6135 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.5795 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8736 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8535 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7461 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9811 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3014 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -62.9447 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 26.1552 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.3814 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.738 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -162.1621 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3386 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.7848 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.418 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4585 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 57.887 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -178.619 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -65.4028 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 102.1213 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747953 -1.094278 -0.466675 2 6 0 1.604170 -1.548449 0.101041 3 6 0 0.600446 -0.632716 0.635821 4 6 0 0.865164 0.793684 0.525153 5 6 0 2.095982 1.219775 -0.124339 6 6 0 3.002885 0.324184 -0.586386 7 1 0 -1.234903 -0.563379 1.782308 8 1 0 3.504811 -1.779479 -0.848717 9 1 0 1.402823 -2.614519 0.195643 10 6 0 -0.605755 -1.108520 1.089086 11 6 0 -0.098182 1.715966 0.870389 12 1 0 2.265458 2.293352 -0.213731 13 1 0 3.932474 0.638803 -1.054713 14 1 0 -0.012420 2.761816 0.596506 15 8 0 -1.444984 1.194418 -0.513126 16 16 0 -1.987394 -0.156789 -0.615717 17 8 0 -3.255471 -0.644551 -0.178686 18 1 0 -0.844090 -2.163146 1.077183 19 1 0 -0.888186 1.518359 1.586953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355290 0.000000 3 C 2.457707 1.460143 0.000000 4 C 2.844823 2.492306 1.454971 0.000000 5 C 2.428395 2.820592 2.499239 1.455440 0.000000 6 C 1.446152 2.436332 2.860273 2.454751 1.355745 7 H 4.604663 3.443451 2.165120 2.798632 4.231990 8 H 1.090087 2.137253 3.457493 3.934009 3.391909 9 H 2.135222 1.089034 2.182913 3.466050 3.909561 10 C 3.697019 2.460394 1.373594 2.469818 3.767325 11 C 4.217309 3.761157 2.461587 1.377617 2.459684 12 H 3.431154 3.910987 3.472157 2.180774 1.090541 13 H 2.180011 3.397181 3.946781 3.453745 2.139118 14 H 4.859987 4.630036 3.449637 2.156105 2.709772 15 O 4.777134 4.147030 2.973597 2.564253 3.562336 16 S 4.829556 3.917881 2.913721 3.215909 4.337089 17 O 6.027130 4.950898 3.941022 4.420808 5.667161 18 H 4.053239 2.706415 2.150279 3.459643 4.640241 19 H 4.925928 4.221976 2.783487 2.174123 3.452960 6 7 8 9 10 6 C 0.000000 7 H 4.935314 0.000000 8 H 2.178565 5.555725 0.000000 9 H 3.436240 3.698957 2.491251 0.000000 10 C 4.228727 1.083311 4.593693 2.664706 0.000000 11 C 3.698090 2.705392 5.306130 4.632645 2.878051 12 H 2.135484 4.939394 4.304318 4.999892 4.638311 13 H 1.087406 6.016287 2.464431 4.306580 5.314559 14 H 4.053807 3.735975 5.923086 5.573920 3.946414 15 O 4.532793 2.898793 5.784216 4.808363 2.928295 16 S 5.013490 2.545993 5.731643 4.265245 2.391876 17 O 6.345998 2.816874 6.887555 5.071548 2.973804 18 H 4.873755 1.791421 4.771712 2.455498 1.081287 19 H 4.614097 2.119436 6.008881 4.925967 2.688519 11 12 13 14 15 11 C 0.000000 12 H 2.663735 0.000000 13 H 4.594832 2.494740 0.000000 14 H 1.084513 2.462655 4.774505 0.000000 15 O 2.000000 3.881324 5.433146 2.395884 0.000000 16 S 3.047104 4.924585 5.989200 3.726696 1.459621 17 O 4.079347 6.254051 7.353977 4.766722 2.602214 18 H 3.955585 5.585349 5.933925 5.017766 3.763428 19 H 1.084721 3.713293 5.566936 1.814976 2.196655 16 17 18 19 16 S 0.000000 17 O 1.427210 0.000000 18 H 2.863306 3.114177 0.000000 19 H 2.977605 3.660560 3.716892 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 2.747953 -1.094278 -0.466675 2 6 0 1.604170 -1.548449 0.101041 3 6 0 0.600446 -0.632716 0.635821 4 6 0 0.865164 0.793684 0.525153 5 6 0 2.095982 1.219775 -0.124339 6 6 0 3.002885 0.324184 -0.586386 7 1 0 -1.234903 -0.563379 1.782308 8 1 0 3.504811 -1.779479 -0.848717 9 1 0 1.402823 -2.614519 0.195643 10 6 0 -0.605755 -1.108520 1.089086 11 6 0 -0.098182 1.715966 0.870389 12 1 0 2.265458 2.293352 -0.213731 13 1 0 3.932474 0.638803 -1.054713 14 1 0 -0.012420 2.761816 0.596506 15 8 0 -1.444984 1.194418 -0.513126 16 16 0 -1.987394 -0.156789 -0.615717 17 8 0 -3.255471 -0.644551 -0.178686 18 1 0 -0.844090 -2.163146 1.077183 19 1 0 -0.888186 1.518359 1.586953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0208444 0.6906426 0.5923001 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.192878682837 -2.067885353985 -0.881888028961 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 3.031442102323 -2.926144274651 0.190939732296 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 1.134678538714 -1.195659793115 1.201527473641 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 1.634922920030 1.499845589025 0.992395261967 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 3.960831817298 2.305041008491 -0.234966743534 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 5.674630205001 0.612619381144 -1.108109034055 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 -2.333628436412 -1.064632033831 3.368073918555 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 6.623133092115 -3.362727515080 -1.603842780221 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 2.650951520123 -4.940724633058 0.369711603920 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 -1.144710965422 -2.094799165390 2.058074189263 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 -0.185537282433 3.242705891000 1.644796753180 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 4.281094937173 4.333807537824 -0.403893142004 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 7.431298800015 1.207163219321 -1.993118804691 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 -0.023470693302 5.219075975564 1.127232890726 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 O15 Shell 15 SP 6 bf 39 - 42 -2.730624166053 2.257122872591 -0.969667697560 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.755630384101 -0.296288359914 -1.163536591259 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151948581253 -1.218025083407 -0.337667689677 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 -1.595098738957 -4.087753501592 2.035580779104 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 -1.678428466766 2.869282700895 2.998906469865 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 337.5114744874 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) = -0.363656434786E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-08 -V/T= 0.9999 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=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.50D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.52D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.19D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.69D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.53D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.02D-09 Max=5.19D-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 -- -1.16986 -1.10112 -1.08196 -1.01659 -0.99024 Alpha occ. eigenvalues -- -0.90394 -0.84784 -0.77502 -0.75082 -0.71702 Alpha occ. eigenvalues -- -0.63552 -0.61226 -0.59178 -0.56594 -0.54698 Alpha occ. eigenvalues -- -0.54111 -0.52947 -0.51804 -0.51272 -0.49653 Alpha occ. eigenvalues -- -0.48076 -0.45700 -0.44758 -0.43522 -0.42954 Alpha occ. eigenvalues -- -0.39923 -0.37745 -0.34501 -0.31023 Alpha virt. eigenvalues -- -0.03543 -0.01740 0.02057 0.03106 0.04158 Alpha virt. eigenvalues -- 0.08902 0.09984 0.14100 0.14226 0.15931 Alpha virt. eigenvalues -- 0.16789 0.18066 0.18620 0.19106 0.20422 Alpha virt. eigenvalues -- 0.20606 0.20916 0.21143 0.21424 0.22141 Alpha virt. eigenvalues -- 0.22329 0.22470 0.23719 0.27407 0.28367 Alpha virt. eigenvalues -- 0.28928 0.29518 0.32600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16986 -1.10112 -1.08196 -1.01659 -0.99024 1 1 C 1S 0.00696 0.27528 -0.19104 0.37659 -0.13991 2 1PX -0.00476 -0.08063 0.04511 -0.01865 0.09307 3 1PY 0.00190 0.05888 -0.03755 0.06035 0.10568 4 1PZ 0.00204 0.04030 -0.02326 0.00987 -0.04542 5 2 C 1S 0.01801 0.29878 -0.17781 0.15821 -0.36662 6 1PX -0.00942 0.00453 -0.02470 0.15956 0.05099 7 1PY 0.00771 0.10868 -0.05634 0.02048 -0.01240 8 1PZ 0.00311 -0.00221 0.01009 -0.07818 -0.02473 9 3 C 1S 0.06193 0.37652 -0.13806 -0.26317 -0.32897 10 1PX -0.02750 0.03761 -0.05427 0.15059 0.04134 11 1PY 0.00766 0.04799 0.00091 -0.07164 0.18885 12 1PZ -0.00140 -0.03255 0.02068 -0.06444 -0.00440 13 4 C 1S 0.04423 0.38028 -0.12347 -0.30058 0.26513 14 1PX -0.02054 0.01007 -0.05810 0.17289 0.04950 15 1PY -0.01117 -0.05565 0.03271 -0.02689 0.20938 16 1PZ 0.00158 -0.02403 0.01831 -0.07301 -0.03528 17 5 C 1S 0.01090 0.30170 -0.17145 0.11909 0.39379 18 1PX -0.00666 -0.03390 -0.00717 0.14356 -0.02112 19 1PY -0.00457 -0.09852 0.06162 -0.08570 0.00344 20 1PZ 0.00229 0.01580 0.00119 -0.07124 0.01091 21 6 C 1S 0.00586 0.27027 -0.18601 0.35260 0.20218 22 1PX -0.00422 -0.09621 0.05471 -0.03531 -0.05587 23 1PY -0.00086 -0.02192 0.01816 -0.06383 0.12931 24 1PZ 0.00177 0.04805 -0.02812 0.01776 0.02900 25 7 H 1S 0.05164 0.06324 -0.00995 -0.13301 -0.09796 26 8 H 1S 0.00121 0.07904 -0.05911 0.14537 -0.05722 27 9 H 1S 0.00681 0.09082 -0.05460 0.04288 -0.16906 28 10 C 1S 0.08452 0.17284 -0.04248 -0.28961 -0.31376 29 1PX -0.01478 0.08895 -0.02783 -0.06901 -0.10656 30 1PY 0.02712 0.04832 0.00418 -0.06625 0.00884 31 1PZ -0.02443 -0.03401 0.00770 0.01638 0.04076 32 11 C 1S 0.03873 0.20659 -0.00557 -0.36220 0.29086 33 1PX -0.00877 0.05421 -0.04494 -0.05349 0.08697 34 1PY -0.02432 -0.07835 0.00372 0.08547 -0.00881 35 1PZ -0.00529 -0.03034 -0.00757 0.00435 -0.03551 36 12 H 1S 0.00306 0.09414 -0.05166 0.02424 0.18163 37 13 H 1S 0.00091 0.07649 -0.05671 0.13401 0.08170 38 14 H 1S 0.00892 0.06972 -0.00210 -0.12869 0.13947 39 15 O 1S 0.39301 0.22939 0.58548 0.14914 0.03313 40 1PX -0.10498 0.01622 -0.05166 -0.07122 0.02192 41 1PY -0.20823 -0.06189 -0.17132 -0.05335 0.01784 42 1PZ 0.00993 0.01631 -0.01279 -0.05418 0.01975 43 16 S 1S 0.62210 -0.02336 0.05148 0.03881 -0.00990 44 1PX -0.15900 0.17516 0.27245 -0.00317 -0.03799 45 1PY 0.11364 0.12180 0.31013 0.09087 0.01674 46 1PZ 0.12613 -0.00981 -0.04473 -0.04336 -0.01249 47 1D 0 -0.05468 0.00185 -0.01161 -0.01114 -0.00263 48 1D+1 -0.02921 0.01840 0.02684 -0.00227 -0.00449 49 1D-1 -0.00822 0.00892 0.01661 0.00113 0.00210 50 1D+2 0.00836 -0.02962 -0.06843 -0.01815 0.00376 51 1D-2 0.07571 -0.00424 0.00991 0.01066 0.00580 52 17 O 1S 0.49026 -0.27384 -0.46607 -0.04048 0.05015 53 1PX 0.23984 -0.08066 -0.12532 -0.01080 0.00364 54 1PY 0.11875 -0.02613 -0.02182 0.01181 0.00936 55 1PZ -0.06896 0.03566 0.04848 -0.00831 -0.00840 56 18 H 1S 0.03046 0.05266 -0.02197 -0.09652 -0.14013 57 19 H 1S 0.03037 0.08162 0.01328 -0.15921 0.08845 6 7 8 9 10 O O O O O Eigenvalues -- -0.90394 -0.84784 -0.77502 -0.75082 -0.71702 1 1 C 1S 0.31662 0.25497 0.11548 0.12922 -0.20350 2 1PX -0.07753 0.18197 0.14412 -0.00469 -0.05709 3 1PY -0.16042 0.09926 0.16752 -0.12005 0.13233 4 1PZ 0.03787 -0.09268 -0.06978 -0.00076 0.02860 5 2 C 1S 0.26551 -0.21128 -0.29970 -0.01988 0.13323 6 1PX 0.18211 0.11130 0.03156 0.15112 -0.20552 7 1PY -0.02937 -0.04725 0.19641 -0.05647 0.03323 8 1PZ -0.08952 -0.06115 -0.01097 -0.08343 0.10125 9 3 C 1S -0.15996 -0.15768 0.18593 -0.16772 0.14068 10 1PX 0.14278 -0.24041 0.01159 -0.05161 0.11392 11 1PY 0.04208 -0.04500 0.32397 0.06443 -0.11302 12 1PZ -0.05839 0.10664 0.00665 0.00216 -0.07558 13 4 C 1S 0.08995 -0.21148 0.23572 0.11351 -0.16826 14 1PX -0.15069 -0.18165 -0.09638 0.07564 -0.12656 15 1PY 0.13245 0.10006 -0.27656 0.10872 -0.07105 16 1PZ 0.06476 0.08286 0.05775 -0.02719 0.07155 17 5 C 1S -0.29920 -0.16417 -0.28027 0.08661 -0.11113 18 1PX -0.13681 0.16580 -0.07085 -0.13494 0.20915 19 1PY 0.04364 -0.01885 -0.18608 0.06540 -0.06063 20 1PZ 0.06666 -0.08898 0.03901 0.07276 -0.10764 21 6 C 1S -0.24070 0.31924 0.09007 -0.15603 0.19986 22 1PX 0.04304 0.12906 0.06728 -0.04907 0.07466 23 1PY -0.20971 -0.12443 -0.23022 -0.05015 0.11622 24 1PZ -0.02363 -0.06778 -0.03371 0.02507 -0.03819 25 7 H 1S -0.12557 0.21375 -0.07101 0.10292 -0.18442 26 8 H 1S 0.16045 0.17083 0.06399 0.10183 -0.17521 27 9 H 1S 0.11135 -0.08084 -0.25475 0.00304 0.06910 28 10 C 1S -0.32086 0.33790 -0.16490 0.09811 -0.24787 29 1PX -0.04166 -0.08723 0.06359 -0.15575 0.12704 30 1PY -0.00208 0.00630 0.15665 -0.00263 0.03438 31 1PZ 0.01251 0.05230 -0.02780 0.01463 -0.11317 32 11 C 1S 0.38363 0.25305 -0.15190 -0.07644 0.21801 33 1PX 0.01017 -0.10309 0.04560 0.13900 -0.12467 34 1PY 0.00655 0.03908 -0.18523 -0.04314 0.09307 35 1PZ 0.00142 0.05589 0.00194 -0.00159 0.10952 36 12 H 1S -0.12408 -0.06338 -0.24660 0.06180 -0.06228 37 13 H 1S -0.11536 0.20312 0.04469 -0.11085 0.16096 38 14 H 1S 0.17830 0.12448 -0.17650 -0.05759 0.13488 39 15 O 1S 0.05152 -0.03957 -0.06945 -0.42904 -0.26897 40 1PX 0.04140 0.05037 -0.01774 -0.09757 -0.05059 41 1PY 0.04300 0.02371 -0.05813 -0.25894 -0.13917 42 1PZ 0.04370 0.07295 -0.02768 -0.05383 0.02241 43 16 S 1S -0.04194 0.00801 0.03900 0.43563 0.28488 44 1PX -0.04204 0.04211 0.00309 0.07554 0.00206 45 1PY 0.01346 -0.04991 0.01511 -0.03124 -0.00041 46 1PZ -0.01173 0.06478 -0.02108 -0.00728 -0.03857 47 1D 0 -0.00203 0.01112 -0.00311 0.00735 0.00019 48 1D+1 -0.00448 0.00666 -0.00022 0.00661 0.00159 49 1D-1 0.00415 0.00186 0.00015 -0.00300 0.00678 50 1D+2 0.00677 0.00536 0.00052 -0.00979 0.00289 51 1D-2 0.00511 -0.00914 0.00382 -0.00712 -0.00225 52 17 O 1S 0.06982 -0.03804 -0.02175 -0.42982 -0.26619 53 1PX -0.00695 0.01465 0.00720 0.19799 0.14121 54 1PY 0.00717 -0.01340 0.01038 0.05679 0.06575 55 1PZ -0.00746 0.02461 -0.01355 -0.05167 -0.07104 56 18 H 1S -0.14125 0.16321 -0.17412 0.06967 -0.15473 57 19 H 1S 0.16670 0.18569 -0.07696 -0.08756 0.18359 11 12 13 14 15 O O O O O Eigenvalues -- -0.63552 -0.61226 -0.59178 -0.56594 -0.54698 1 1 C 1S 0.02954 -0.03051 0.18225 0.00355 -0.03015 2 1PX 0.27584 -0.11955 0.12011 0.01004 0.11180 3 1PY -0.17827 -0.27755 -0.12978 -0.00399 -0.09958 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1.06527 25 7 H 1S 0.82361 26 8 H 1S 0.85962 27 9 H 1S 0.83991 28 10 C 1S 1.12785 29 1PX 1.08625 30 1PY 1.17190 31 1PZ 1.16397 32 11 C 1S 1.13826 33 1PX 0.95040 34 1PY 1.06743 35 1PZ 0.90789 36 12 H 1S 0.85843 37 13 H 1S 0.84593 38 14 H 1S 0.85333 39 15 O 1S 1.88521 40 1PX 1.61536 41 1PY 1.50732 42 1PZ 1.62135 43 16 S 1S 1.88254 44 1PX 0.79994 45 1PY 0.82664 46 1PZ 0.82788 47 1D 0 0.07394 48 1D+1 0.05283 49 1D-1 0.04489 50 1D+2 0.09501 51 1D-2 0.20412 52 17 O 1S 1.87466 53 1PX 1.49101 54 1PY 1.62219 55 1PZ 1.63836 56 18 H 1S 0.82467 57 19 H 1S 0.85575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164179 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226622 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823612 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859617 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.549965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.063989 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858427 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853329 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629239 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.807790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.626218 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824672 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855751 Mulliken charges: 1 1 C -0.054347 2 C -0.261493 3 C 0.208516 4 C -0.164179 5 C -0.063421 6 C -0.226622 7 H 0.176388 8 H 0.140383 9 H 0.160086 10 C -0.549965 11 C -0.063989 12 H 0.141573 13 H 0.154069 14 H 0.146671 15 O -0.629239 16 S 1.192210 17 O -0.626218 18 H 0.175328 19 H 0.144249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086036 2 C -0.101407 3 C 0.208516 4 C -0.164179 5 C 0.078152 6 C -0.072553 10 C -0.198248 11 C 0.226931 15 O -0.629239 16 S 1.192210 17 O -0.626218 APT charges: 1 1 C -0.054347 2 C -0.261493 3 C 0.208516 4 C -0.164179 5 C -0.063421 6 C -0.226622 7 H 0.176388 8 H 0.140383 9 H 0.160086 10 C -0.549965 11 C -0.063989 12 H 0.141573 13 H 0.154069 14 H 0.146671 15 O -0.629239 16 S 1.192210 17 O -0.626218 18 H 0.175328 19 H 0.144249 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086036 2 C -0.101407 3 C 0.208516 4 C -0.164179 5 C 0.078152 6 C -0.072553 10 C -0.198248 11 C 0.226931 15 O -0.629239 16 S 1.192210 17 O -0.626218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5188 Y= 0.7173 Z= -0.5120 Tot= 2.6685 N-N= 3.375114744874D+02 E-N=-6.035446018830D+02 KE=-3.431208099981D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169860 -0.901221 2 O -1.101117 -1.068547 3 O -1.081957 -0.905960 4 O -1.016592 -1.013249 5 O -0.990235 -1.003046 6 O -0.903939 -0.908236 7 O -0.847839 -0.860668 8 O -0.775023 -0.776609 9 O -0.750818 -0.651928 10 O -0.717022 -0.689605 11 O -0.635515 -0.620752 12 O -0.612257 -0.578145 13 O -0.591776 -0.608500 14 O -0.565941 -0.452945 15 O -0.546985 -0.409419 16 O -0.541114 -0.436659 17 O -0.529472 -0.525346 18 O -0.518041 -0.430662 19 O -0.512724 -0.528070 20 O -0.496533 -0.472129 21 O -0.480763 -0.444105 22 O -0.457004 -0.437104 23 O -0.447581 -0.340582 24 O -0.435216 -0.432182 25 O -0.429540 -0.285306 26 O -0.399226 -0.382879 27 O -0.377446 -0.365137 28 O -0.345008 -0.288891 29 O -0.310225 -0.338160 30 V -0.035426 -0.289828 31 V -0.017399 -0.170082 32 V 0.020567 -0.148050 33 V 0.031059 -0.251129 34 V 0.041582 -0.203099 35 V 0.089020 -0.175776 36 V 0.099839 -0.101203 37 V 0.141002 -0.213312 38 V 0.142260 -0.209924 39 V 0.159307 -0.223876 40 V 0.167886 -0.197301 41 V 0.180661 -0.223570 42 V 0.186203 -0.204655 43 V 0.191060 -0.214922 44 V 0.204223 -0.221828 45 V 0.206064 -0.235169 46 V 0.209160 -0.257052 47 V 0.211427 -0.241622 48 V 0.214237 -0.238882 49 V 0.221407 -0.221225 50 V 0.223295 -0.211952 51 V 0.224697 -0.224086 52 V 0.237191 -0.256859 53 V 0.274070 -0.063335 54 V 0.283673 -0.119535 55 V 0.289283 -0.097134 56 V 0.295183 -0.102157 57 V 0.325997 -0.035458 Total kinetic energy from orbitals=-3.431208099981D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.644 15.516 107.033 -16.905 -1.760 38.849 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 -0.000012955 -0.000019569 0.000005986 2 6 0.000006553 0.000021371 -0.000003182 3 6 -0.000007682 -0.000052996 0.000019264 4 6 -0.000001797 0.000026685 0.000001180 5 6 0.000025247 -0.000026884 -0.000014841 6 6 -0.000005431 0.000023719 0.000002828 7 1 -0.000008822 -0.000003241 0.000012412 8 1 0.000004865 0.000005129 -0.000003682 9 1 -0.000009181 0.000001750 0.000006988 10 6 -0.002765822 0.001959724 -0.003503768 11 6 -0.001090064 -0.000450169 -0.001136171 12 1 -0.000008205 0.000005488 0.000005943 13 1 0.000004289 -0.000006580 -0.000003933 14 1 -0.000004180 0.000013487 0.000017157 15 8 0.001067437 0.000398225 0.001123028 16 16 0.002876972 -0.001901246 0.003424415 17 8 -0.000052499 -0.000004879 0.000029796 18 1 -0.000002869 -0.000003951 0.000011390 19 1 -0.000015857 0.000013937 0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503768 RMS 0.000960981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013275007 RMS 0.002672438 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08801 0.00716 0.00858 0.00917 0.01122 Eigenvalues --- 0.01637 0.01984 0.02271 0.02293 0.02460 Eigenvalues --- 0.02549 0.02798 0.03045 0.03275 0.04405 Eigenvalues --- 0.04958 0.06428 0.07082 0.07882 0.08484 Eigenvalues --- 0.10270 0.10728 0.10944 0.11049 0.11203 Eigenvalues --- 0.11222 0.14230 0.14853 0.15043 0.16489 Eigenvalues --- 0.20168 0.23789 0.25816 0.26252 0.26379 Eigenvalues --- 0.26650 0.27400 0.27504 0.27983 0.28061 Eigenvalues --- 0.29414 0.40603 0.41642 0.42484 0.45557 Eigenvalues --- 0.49620 0.62028 0.63668 0.66770 0.70739 Eigenvalues --- 0.86650 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 0.71153 0.30268 0.25559 -0.21906 -0.18197 A29 R7 R9 R6 D30 1 0.16316 -0.16172 -0.14380 0.13833 -0.13805 RFO step: Lambda0=1.193627779D-03 Lambda=-1.42122612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02659998 RMS(Int)= 0.00038115 Iteration 2 RMS(Cart)= 0.00053441 RMS(Int)= 0.00017326 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56113 0.00035 0.00000 -0.00193 -0.00193 2.55920 R2 2.73283 0.00061 0.00000 0.00345 0.00345 2.73628 R3 2.05997 0.00000 0.00000 0.00015 0.00015 2.06012 R4 2.75927 -0.00024 0.00000 0.00175 0.00175 2.76102 R5 2.05798 0.00000 0.00000 0.00044 0.00044 2.05841 R6 2.74950 -0.00223 0.00000 0.00800 0.00800 2.75750 R7 2.59572 0.00061 0.00000 -0.00270 -0.00270 2.59302 R8 2.75038 -0.00034 0.00000 0.00642 0.00642 2.75680 R9 2.60332 -0.00237 0.00000 -0.01365 -0.01365 2.58967 R10 2.56199 0.00024 0.00000 -0.00304 -0.00304 2.55895 R11 2.06082 0.00000 0.00000 0.00019 0.00019 2.06102 R12 2.05490 0.00000 0.00000 0.00052 0.00052 2.05542 R13 2.04716 0.00001 0.00000 0.00352 0.00352 2.05068 R14 2.04334 0.00000 0.00000 0.00247 0.00247 2.04581 R15 2.04943 0.00001 0.00000 -0.00171 -0.00171 2.04772 R16 3.77945 -0.00539 0.00000 0.14126 0.14126 3.92071 R17 2.04982 0.00001 0.00000 -0.00185 -0.00185 2.04797 R18 2.75828 0.00047 0.00000 -0.01097 -0.01097 2.74731 R19 2.69704 0.00006 0.00000 0.00170 0.00170 2.69874 A1 2.10847 0.00010 0.00000 0.00025 0.00024 2.10871 A2 2.12013 -0.00004 0.00000 0.00099 0.00099 2.12112 A3 2.05458 -0.00006 0.00000 -0.00123 -0.00123 2.05335 A4 2.12162 -0.00067 0.00000 0.00094 0.00094 2.12256 A5 2.11819 0.00037 0.00000 0.00022 0.00022 2.11841 A6 2.04319 0.00031 0.00000 -0.00115 -0.00115 2.04204 A7 2.05095 0.00036 0.00000 0.00008 0.00008 2.05102 A8 2.10280 0.00246 0.00000 -0.00012 -0.00012 2.10267 A9 2.12288 -0.00299 0.00000 -0.00020 -0.00021 2.12267 A10 2.06555 0.00113 0.00000 -0.00339 -0.00339 2.06216 A11 2.10603 -0.00642 0.00000 0.00440 0.00439 2.11042 A12 2.10273 0.00512 0.00000 -0.00028 -0.00028 2.10244 A13 2.12279 -0.00096 0.00000 0.00113 0.00114 2.12393 A14 2.04452 0.00046 0.00000 -0.00258 -0.00258 2.04194 A15 2.11580 0.00049 0.00000 0.00146 0.00146 2.11726 A16 2.09648 0.00000 0.00000 0.00105 0.00105 2.09753 A17 2.06025 -0.00001 0.00000 -0.00180 -0.00180 2.05845 A18 2.12645 0.00001 0.00000 0.00075 0.00075 2.12720 A19 2.14938 0.00001 0.00000 -0.00306 -0.00311 2.14627 A20 2.12678 0.00000 0.00000 -0.00059 -0.00063 2.12615 A21 1.94964 -0.00001 0.00000 -0.00175 -0.00179 1.94784 A22 2.12589 0.00142 0.00000 0.00556 0.00521 2.13110 A23 1.69407 -0.01031 0.00000 -0.02359 -0.02339 1.67068 A24 2.15661 -0.00056 0.00000 0.00849 0.00743 2.16404 A25 1.70120 0.00802 0.00000 0.02302 0.02307 1.72427 A26 1.98242 -0.00027 0.00000 -0.00309 -0.00335 1.97907 A27 1.48974 0.00019 0.00000 -0.05233 -0.05217 1.43757 A28 2.14155 -0.01328 0.00000 -0.01254 -0.01254 2.12901 A29 2.24596 -0.00005 0.00000 0.00014 0.00014 2.24611 D1 -0.02142 -0.00052 0.00000 0.00100 0.00100 -0.02042 D2 3.14137 -0.00100 0.00000 0.00026 0.00026 -3.14155 D3 3.12140 0.00010 0.00000 0.00080 0.00080 3.12220 D4 0.00100 -0.00038 0.00000 0.00006 0.00006 0.00107 D5 0.00412 0.00040 0.00000 0.00089 0.00089 0.00501 D6 -3.13540 0.00051 0.00000 0.00080 0.00080 -3.13459 D7 -3.13865 -0.00020 0.00000 0.00108 0.00108 -3.13757 D8 0.00502 -0.00009 0.00000 0.00099 0.00099 0.00601 D9 0.01109 -0.00029 0.00000 -0.00142 -0.00142 0.00967 D10 3.03178 -0.00207 0.00000 -0.00374 -0.00374 3.02804 D11 3.13235 0.00017 0.00000 -0.00070 -0.00070 3.13166 D12 -0.13014 -0.00161 0.00000 -0.00302 -0.00302 -0.13316 D13 0.01521 0.00121 0.00000 -0.00001 -0.00001 0.01520 D14 3.01467 0.00034 0.00000 0.00579 0.00580 3.02047 D15 -3.00400 0.00260 0.00000 0.00233 0.00233 -3.00167 D16 -0.00454 0.00173 0.00000 0.00813 0.00814 0.00359 D17 2.76816 0.00079 0.00000 0.00123 0.00124 2.76940 D18 0.01391 0.00080 0.00000 0.01914 0.01913 0.03304 D19 -0.49940 -0.00080 0.00000 -0.00116 -0.00116 -0.50056 D20 3.02953 -0.00079 0.00000 0.01674 0.01674 3.04627 D21 -0.03270 -0.00137 0.00000 0.00187 0.00186 -0.03084 D22 3.12158 -0.00090 0.00000 0.00082 0.00082 3.12240 D23 -3.03244 0.00048 0.00000 -0.00432 -0.00431 -3.03675 D24 0.12184 0.00094 0.00000 -0.00536 -0.00535 0.11649 D25 -2.90251 0.00397 0.00000 0.00778 0.00782 -2.89468 D26 -1.09859 0.00717 0.00000 0.02140 0.02144 -1.07715 D27 0.45649 0.00051 0.00000 -0.05633 -0.05642 0.40007 D28 0.09392 0.00272 0.00000 0.01347 0.01352 0.10744 D29 1.89784 0.00592 0.00000 0.02708 0.02714 1.92497 D30 -2.83026 -0.00074 0.00000 -0.05064 -0.05073 -2.88099 D31 0.02336 0.00055 0.00000 -0.00229 -0.00228 0.02108 D32 -3.12038 0.00044 0.00000 -0.00220 -0.00220 -3.12258 D33 -3.13144 0.00007 0.00000 -0.00122 -0.00122 -3.13266 D34 0.00800 -0.00004 0.00000 -0.00114 -0.00114 0.00687 D35 1.01032 -0.00072 0.00000 -0.01403 -0.01333 0.99699 D36 -3.11749 0.00017 0.00000 -0.00850 -0.00839 -3.12588 D37 -1.14149 -0.00034 0.00000 -0.01800 -0.01881 -1.16030 D38 1.78235 -0.00001 0.00000 0.02913 0.02913 1.81148 Item Value Threshold Converged? Maximum Force 0.013275 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.120688 0.001800 NO RMS Displacement 0.026816 0.001200 NO Predicted change in Energy=-1.204927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738088 -1.094235 -0.473341 2 6 0 1.591730 -1.542006 0.091820 3 6 0 0.594579 -0.621737 0.633595 4 6 0 0.871508 0.807456 0.533627 5 6 0 2.109996 1.224917 -0.114510 6 6 0 3.006008 0.324461 -0.583587 7 1 0 -1.240253 -0.542441 1.777412 8 1 0 3.489310 -1.782556 -0.861080 9 1 0 1.380963 -2.607088 0.179439 10 6 0 -0.615326 -1.090593 1.079846 11 6 0 -0.073385 1.734297 0.888762 12 1 0 2.289195 2.297693 -0.195379 13 1 0 3.938340 0.632168 -1.051690 14 1 0 0.015517 2.779917 0.618608 15 8 0 -1.472420 1.157803 -0.530724 16 16 0 -1.979720 -0.202673 -0.603716 17 8 0 -3.243894 -0.708416 -0.172919 18 1 0 -0.855920 -2.146097 1.073665 19 1 0 -0.893535 1.533661 1.568167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354268 0.000000 3 C 2.458290 1.461070 0.000000 4 C 2.848602 2.496775 1.459204 0.000000 5 C 2.429346 2.822594 2.503254 1.458838 0.000000 6 C 1.447976 2.437223 2.862134 2.457141 1.354138 7 H 4.604081 3.443905 2.163612 2.797992 4.234040 8 H 1.090166 2.136982 3.458471 3.937799 3.391868 9 H 2.134627 1.089265 2.183180 3.470462 3.911797 10 C 3.695644 2.459892 1.372165 2.472169 3.770339 11 C 4.214297 3.760571 2.462150 1.370394 2.456253 12 H 3.432775 3.913084 3.475916 2.182222 1.090642 13 H 2.180725 3.397238 3.948823 3.456793 2.138340 14 H 4.859403 4.630440 3.450621 2.151870 2.709674 15 O 4.775285 4.131047 2.965617 2.597997 3.607139 16 S 4.803081 3.877220 2.886792 3.231627 4.359256 17 O 6.001935 4.914084 3.923245 4.442253 5.692568 18 H 4.051732 2.705538 2.149717 3.463975 4.644583 19 H 4.925675 4.220885 2.780944 2.170950 3.456577 6 7 8 9 10 6 C 0.000000 7 H 4.935238 0.000000 8 H 2.179474 5.555924 0.000000 9 H 3.437580 3.699603 2.491517 0.000000 10 C 4.228883 1.085174 4.592825 2.663768 0.000000 11 C 3.692982 2.708286 5.303113 4.633130 2.882745 12 H 2.134987 4.941181 4.304866 5.002224 4.641435 13 H 1.087680 6.016756 2.463505 4.306813 5.314812 14 H 4.051861 3.736020 5.922236 5.574687 3.948614 15 O 4.555609 2.876147 5.776990 4.777084 2.895484 16 S 5.013557 2.516351 5.698469 4.205797 2.341869 17 O 6.347973 2.801056 6.852983 5.011828 2.936809 18 H 4.874897 1.792954 4.770369 2.452713 1.082595 19 H 4.615046 2.115229 6.008982 4.924196 2.683759 11 12 13 14 15 11 C 0.000000 12 H 2.659805 0.000000 13 H 4.590641 2.495380 0.000000 14 H 1.083609 2.462667 4.774020 0.000000 15 O 2.074750 3.944814 5.461138 2.483178 0.000000 16 S 3.100558 4.964091 5.993419 3.790895 1.453814 17 O 4.140790 6.297005 7.358933 4.839291 2.597868 18 H 3.962828 5.590124 5.934713 5.023155 3.724230 19 H 1.083739 3.718012 5.569862 1.811406 2.209462 16 17 18 19 16 S 0.000000 17 O 1.428111 0.000000 18 H 2.802397 3.053411 0.000000 19 H 2.985252 3.685441 3.713026 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 2.718650 -1.139352 -0.449566 2 6 0 1.564436 -1.555240 0.123904 3 6 0 0.582986 -0.606662 0.645135 4 6 0 0.884550 0.815111 0.515154 5 6 0 2.130405 1.197355 -0.140547 6 6 0 3.011031 0.271866 -0.589610 7 1 0 -1.250842 -0.471559 1.785327 8 1 0 3.458117 -1.848568 -0.821939 9 1 0 1.335303 -2.614438 0.233882 10 6 0 -0.635064 -1.045055 1.100110 11 6 0 -0.044433 1.765401 0.849697 12 1 0 2.328103 2.264932 -0.243969 13 1 0 3.948786 0.553485 -1.063272 14 1 0 0.062618 2.803372 0.557524 15 8 0 -1.452405 1.183098 -0.558538 16 16 0 -1.983025 -0.169687 -0.603146 17 8 0 -3.255963 -0.644347 -0.162889 18 1 0 -0.893802 -2.096155 1.116081 19 1 0 -0.868294 1.593363 1.532447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157608 0.6914126 0.5923435 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 337.4146512430 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.012877 -0.000129 0.005270 Ang= 1.59 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) = -0.372524670030E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110468 0.000156901 -0.000056066 2 6 -0.000165837 0.000041848 0.000128123 3 6 0.000523167 0.000194356 -0.000057416 4 6 0.000682037 -0.000646807 -0.000349376 5 6 -0.000197135 0.000024521 0.000178963 6 6 0.000073876 -0.000207357 -0.000036940 7 1 0.000091551 -0.000028167 0.000193298 8 1 -0.000002822 -0.000000849 -0.000000716 9 1 0.000003611 0.000002074 -0.000000301 10 6 -0.000466862 0.000037433 -0.000128407 11 6 -0.000885922 0.000118238 -0.000420653 12 1 0.000000689 -0.000002563 -0.000003538 13 1 -0.000007245 0.000000648 -0.000005001 14 1 0.000125497 0.000182625 0.000190033 15 8 0.000308171 0.000822149 0.000300018 16 16 -0.000109776 -0.000631603 -0.000166095 17 8 -0.000082775 -0.000009080 0.000022822 18 1 0.000067872 -0.000075497 0.000109905 19 1 -0.000068564 0.000021131 0.000101347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885922 RMS 0.000271951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000839497 RMS 0.000156444 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08635 0.00714 0.00852 0.00914 0.01122 Eigenvalues --- 0.01646 0.01948 0.02274 0.02289 0.02479 Eigenvalues --- 0.02593 0.02784 0.03047 0.03264 0.04405 Eigenvalues --- 0.04955 0.06426 0.07087 0.07875 0.08486 Eigenvalues --- 0.10271 0.10730 0.10945 0.11080 0.11214 Eigenvalues --- 0.11234 0.14229 0.14853 0.15043 0.16489 Eigenvalues --- 0.20178 0.23769 0.25813 0.26252 0.26378 Eigenvalues --- 0.26648 0.27400 0.27504 0.27983 0.28061 Eigenvalues --- 0.29404 0.40602 0.41647 0.42479 0.45557 Eigenvalues --- 0.49649 0.62041 0.63668 0.66788 0.70741 Eigenvalues --- 0.86887 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.70726 -0.30708 -0.25780 0.21578 0.18295 A29 R7 D26 R9 R6 1 -0.16407 0.16118 0.14119 0.14023 -0.13729 RFO step: Lambda0=3.349140966D-06 Lambda=-1.01400580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350871 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00010 0.00000 0.00003 0.00003 2.55922 R2 2.73628 -0.00014 0.00000 -0.00001 -0.00001 2.73627 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76102 -0.00012 0.00000 0.00000 0.00000 2.76102 R5 2.05841 0.00000 0.00000 -0.00003 -0.00003 2.05838 R6 2.75750 -0.00020 0.00000 0.00016 0.00016 2.75765 R7 2.59302 0.00035 0.00000 -0.00047 -0.00047 2.59254 R8 2.75680 -0.00016 0.00000 -0.00036 -0.00036 2.75645 R9 2.58967 0.00084 0.00000 0.00051 0.00051 2.59017 R10 2.55895 0.00012 0.00000 0.00012 0.00012 2.55907 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05542 0.00000 0.00000 -0.00003 -0.00003 2.05539 R13 2.05068 0.00006 0.00000 -0.00018 -0.00018 2.05050 R14 2.04581 0.00006 0.00000 0.00000 0.00000 2.04581 R15 2.04772 0.00014 0.00000 0.00032 0.00032 2.04804 R16 3.92071 -0.00024 0.00000 0.00184 0.00184 3.92255 R17 2.04797 0.00011 0.00000 0.00041 0.00041 2.04838 R18 2.74731 0.00067 0.00000 0.00051 0.00051 2.74782 R19 2.69874 0.00008 0.00000 -0.00041 -0.00041 2.69833 A1 2.10871 -0.00003 0.00000 0.00008 0.00008 2.10880 A2 2.12112 0.00001 0.00000 -0.00006 -0.00006 2.12107 A3 2.05335 0.00002 0.00000 -0.00003 -0.00003 2.05332 A4 2.12256 -0.00001 0.00000 -0.00011 -0.00011 2.12245 A5 2.11841 0.00000 0.00000 0.00004 0.00004 2.11845 A6 2.04204 0.00001 0.00000 0.00007 0.00007 2.04211 A7 2.05102 0.00003 0.00000 -0.00006 -0.00006 2.05096 A8 2.10267 0.00003 0.00000 0.00046 0.00046 2.10313 A9 2.12267 -0.00005 0.00000 -0.00025 -0.00025 2.12242 A10 2.06216 0.00003 0.00000 0.00021 0.00021 2.06236 A11 2.11042 -0.00002 0.00000 -0.00041 -0.00041 2.11001 A12 2.10244 0.00000 0.00000 0.00056 0.00056 2.10300 A13 2.12393 0.00000 0.00000 -0.00013 -0.00013 2.12380 A14 2.04194 0.00000 0.00000 0.00014 0.00014 2.04207 A15 2.11726 0.00000 0.00000 0.00000 0.00000 2.11726 A16 2.09753 -0.00003 0.00000 0.00004 0.00004 2.09757 A17 2.05845 0.00002 0.00000 0.00001 0.00001 2.05846 A18 2.12720 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 2.14627 -0.00007 0.00000 0.00027 0.00027 2.14654 A20 2.12615 -0.00005 0.00000 0.00011 0.00011 2.12626 A21 1.94784 0.00002 0.00000 0.00009 0.00009 1.94793 A22 2.13110 0.00001 0.00000 0.00035 0.00035 2.13145 A23 1.67068 0.00035 0.00000 0.00243 0.00243 1.67311 A24 2.16404 -0.00002 0.00000 0.00016 0.00016 2.16420 A25 1.72427 -0.00012 0.00000 0.00364 0.00363 1.72790 A26 1.97907 -0.00003 0.00000 -0.00100 -0.00100 1.97807 A27 1.43757 0.00000 0.00000 -0.00296 -0.00296 1.43461 A28 2.12901 0.00019 0.00000 -0.00104 -0.00104 2.12797 A29 2.24611 -0.00005 0.00000 0.00053 0.00053 2.24664 D1 -0.02042 0.00003 0.00000 0.00028 0.00028 -0.02014 D2 -3.14155 0.00005 0.00000 0.00021 0.00021 -3.14134 D3 3.12220 0.00000 0.00000 0.00013 0.00013 3.12233 D4 0.00107 0.00002 0.00000 0.00006 0.00006 0.00113 D5 0.00501 -0.00002 0.00000 -0.00013 -0.00013 0.00487 D6 -3.13459 -0.00002 0.00000 -0.00016 -0.00016 -3.13476 D7 -3.13757 0.00001 0.00000 0.00001 0.00001 -3.13756 D8 0.00601 0.00001 0.00000 -0.00002 -0.00002 0.00600 D9 0.00967 0.00002 0.00000 0.00031 0.00031 0.00998 D10 3.02804 0.00009 0.00000 0.00160 0.00160 3.02965 D11 3.13166 0.00000 0.00000 0.00038 0.00038 3.13204 D12 -0.13316 0.00007 0.00000 0.00167 0.00167 -0.13149 D13 0.01520 -0.00006 0.00000 -0.00102 -0.00102 0.01419 D14 3.02047 0.00001 0.00000 0.00199 0.00199 3.02246 D15 -3.00167 -0.00014 0.00000 -0.00238 -0.00237 -3.00404 D16 0.00359 -0.00007 0.00000 0.00063 0.00063 0.00423 D17 2.76940 -0.00022 0.00000 0.00221 0.00221 2.77161 D18 0.03304 0.00008 0.00000 0.00073 0.00073 0.03378 D19 -0.50056 -0.00014 0.00000 0.00357 0.00357 -0.49698 D20 3.04627 0.00016 0.00000 0.00210 0.00210 3.04837 D21 -0.03084 0.00007 0.00000 0.00120 0.00120 -0.02963 D22 3.12240 0.00004 0.00000 0.00071 0.00072 3.12311 D23 -3.03675 -0.00001 0.00000 -0.00171 -0.00171 -3.03846 D24 0.11649 -0.00004 0.00000 -0.00220 -0.00220 0.11429 D25 -2.89468 -0.00032 0.00000 -0.00912 -0.00912 -2.90380 D26 -1.07715 -0.00023 0.00000 -0.00300 -0.00299 -1.08014 D27 0.40007 0.00000 0.00000 -0.00494 -0.00494 0.39513 D28 0.10744 -0.00023 0.00000 -0.00607 -0.00607 0.10137 D29 1.92497 -0.00015 0.00000 0.00005 0.00005 1.92503 D30 -2.88099 0.00008 0.00000 -0.00189 -0.00189 -2.88288 D31 0.02108 -0.00003 0.00000 -0.00063 -0.00063 0.02045 D32 -3.12258 -0.00003 0.00000 -0.00060 -0.00060 -3.12318 D33 -3.13266 0.00000 0.00000 -0.00012 -0.00012 -3.13277 D34 0.00687 0.00000 0.00000 -0.00009 -0.00009 0.00678 D35 0.99699 -0.00010 0.00000 -0.00564 -0.00565 0.99134 D36 -3.12588 -0.00003 0.00000 -0.00384 -0.00384 -3.12972 D37 -1.16030 -0.00005 0.00000 -0.00548 -0.00548 -1.16578 D38 1.81148 0.00002 0.00000 0.00628 0.00628 1.81776 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.016271 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-3.395413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738293 -1.094718 -0.473480 2 6 0 1.592383 -1.542625 0.092512 3 6 0 0.595052 -0.622303 0.633869 4 6 0 0.871235 0.806993 0.532121 5 6 0 2.109515 1.224528 -0.115942 6 6 0 3.005684 0.323992 -0.584755 7 1 0 -1.238999 -0.540920 1.778505 8 1 0 3.489633 -1.783009 -0.861030 9 1 0 1.382146 -2.607718 0.181061 10 6 0 -0.613694 -1.090839 1.082818 11 6 0 -0.073620 1.733534 0.889171 12 1 0 2.288402 2.297296 -0.197503 13 1 0 3.937741 0.631715 -1.053359 14 1 0 0.017643 2.780757 0.625420 15 8 0 -1.477226 1.162465 -0.529422 16 16 0 -1.980969 -0.199317 -0.607877 17 8 0 -3.244288 -0.710329 -0.181529 18 1 0 -0.853513 -2.146536 1.079935 19 1 0 -0.894636 1.531565 1.567479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458226 1.461071 0.000000 4 C 2.848445 2.496801 1.459287 0.000000 5 C 2.429423 2.822768 2.503318 1.458650 0.000000 6 C 1.447970 2.437288 2.862109 2.456944 1.354204 7 H 4.604018 3.444229 2.163460 2.797040 4.233000 8 H 1.090162 2.136957 3.458404 3.937637 3.391926 9 H 2.134649 1.089249 2.183214 3.470522 3.911954 10 C 3.695659 2.459998 1.371914 2.471851 3.770122 11 C 4.214579 3.760777 2.462168 1.370662 2.456709 12 H 3.432830 3.913253 3.476015 2.182136 1.090635 13 H 2.180712 3.397275 3.948781 3.456577 2.138361 14 H 4.860948 4.632001 3.451709 2.152456 2.710608 15 O 4.782113 4.138456 2.972033 2.601635 3.611029 16 S 4.805334 3.881219 2.890802 3.232232 4.359059 17 O 6.002021 4.915404 3.925959 4.443995 5.693082 18 H 4.052220 2.705941 2.149558 3.463840 4.644753 19 H 4.925550 4.220360 2.780278 2.171468 3.457326 6 7 8 9 10 6 C 0.000000 7 H 4.934613 0.000000 8 H 2.179447 5.556068 0.000000 9 H 3.437627 3.700525 2.491506 0.000000 10 C 4.228764 1.085080 4.592923 2.664106 0.000000 11 C 3.693423 2.705949 5.303399 4.633264 2.882059 12 H 2.135037 4.939903 4.304894 5.002377 4.641212 13 H 1.087664 6.016075 2.463470 4.306830 5.314697 14 H 4.053222 3.733937 5.923868 5.576288 3.949311 15 O 4.560985 2.878333 5.784070 4.784880 2.902135 16 S 5.014090 2.522306 5.700847 4.211099 2.350043 17 O 6.347800 2.809201 6.852594 5.013526 2.943363 18 H 4.875254 1.792931 4.770997 2.453331 1.082597 19 H 4.615500 2.111471 6.008816 4.923368 2.681572 11 12 13 14 15 11 C 0.000000 12 H 2.660420 0.000000 13 H 4.591126 2.495389 0.000000 14 H 1.083776 2.463186 4.775337 0.000000 15 O 2.075726 3.946894 5.466084 2.487401 0.000000 16 S 3.100814 4.962763 5.993346 3.794248 1.454085 17 O 4.143911 6.297359 7.358172 4.845518 2.598249 18 H 3.962267 5.590270 5.935127 5.024312 3.732096 19 H 1.083956 3.719306 5.570492 1.811134 2.207406 16 17 18 19 16 S 0.000000 17 O 1.427894 0.000000 18 H 2.812744 3.061011 0.000000 19 H 2.984669 3.688629 3.710501 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 2.719912 -1.137761 -0.451757 2 6 0 1.567105 -1.555075 0.123536 3 6 0 0.585176 -0.607571 0.645821 4 6 0 0.884603 0.814610 0.514435 5 6 0 2.129235 1.198353 -0.142294 6 6 0 3.010371 0.273783 -0.592448 7 1 0 -1.246777 -0.472550 1.788746 8 1 0 3.459741 -1.846111 -0.825048 9 1 0 1.339553 -2.614529 0.234169 10 6 0 -0.630849 -1.046905 1.104532 11 6 0 -0.044840 1.763654 0.852317 12 1 0 2.325569 2.266136 -0.246095 13 1 0 3.947110 0.556470 -1.067443 14 1 0 0.063381 2.803557 0.566905 15 8 0 -1.458231 1.186302 -0.553964 16 16 0 -1.984169 -0.168407 -0.604114 17 8 0 -3.255463 -0.649780 -0.167112 18 1 0 -0.887867 -2.098378 1.123562 19 1 0 -0.868731 1.589218 1.534765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120218 0.6907840 0.5919475 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 337.3214970297 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000506 -0.000227 -0.000369 Ang= -0.08 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) = -0.372760069581E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004752 0.000006118 -0.000000875 2 6 -0.000004866 -0.000001350 0.000001178 3 6 -0.000025968 0.000011829 -0.000021712 4 6 0.000035817 0.000001899 0.000008704 5 6 -0.000008034 -0.000005309 0.000008283 6 6 0.000000646 -0.000009401 -0.000001456 7 1 -0.000004216 -0.000009518 -0.000027385 8 1 -0.000000500 0.000000051 -0.000000003 9 1 -0.000000706 -0.000000012 -0.000000740 10 6 -0.000041529 0.000037054 -0.000024892 11 6 -0.000086451 0.000004636 -0.000048862 12 1 0.000000443 -0.000000437 -0.000000144 13 1 0.000000083 0.000000340 0.000000314 14 1 0.000030254 0.000000668 -0.000005514 15 8 0.000014481 -0.000002154 0.000064694 16 16 0.000068941 -0.000061851 0.000066591 17 8 0.000018591 0.000000540 0.000001942 18 1 -0.000017239 0.000025670 -0.000028400 19 1 0.000015501 0.000001226 0.000008277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086451 RMS 0.000025898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000345587 RMS 0.000079273 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07681 0.00392 0.00749 0.00898 0.01119 Eigenvalues --- 0.01646 0.01726 0.02210 0.02282 0.02397 Eigenvalues --- 0.02634 0.02766 0.03046 0.03256 0.04410 Eigenvalues --- 0.04954 0.06455 0.07085 0.07866 0.08496 Eigenvalues --- 0.10275 0.10734 0.10946 0.11125 0.11218 Eigenvalues --- 0.11344 0.14232 0.14853 0.15040 0.16489 Eigenvalues --- 0.20203 0.23763 0.25810 0.26252 0.26376 Eigenvalues --- 0.26642 0.27400 0.27504 0.27987 0.28061 Eigenvalues --- 0.29315 0.40601 0.41653 0.42481 0.45553 Eigenvalues --- 0.49684 0.62124 0.63668 0.66804 0.70752 Eigenvalues --- 0.87478 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A29 1 -0.72468 -0.30079 -0.25667 0.21705 -0.16689 R7 D27 R9 R6 D30 1 0.15871 0.15726 0.14018 -0.13691 0.13009 RFO step: Lambda0=9.559332110D-07 Lambda=-1.79757616D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221754 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00003 -0.00003 2.55919 R2 2.73627 0.00001 0.00000 0.00004 0.00004 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 -0.00001 0.00000 0.00002 0.00002 2.76105 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75765 -0.00007 0.00000 0.00015 0.00015 2.75780 R7 2.59254 0.00001 0.00000 -0.00005 -0.00005 2.59249 R8 2.75645 -0.00002 0.00000 0.00012 0.00012 2.75657 R9 2.59017 -0.00006 0.00000 -0.00027 -0.00027 2.58990 R10 2.55907 0.00001 0.00000 -0.00005 -0.00005 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00002 0.00002 2.05540 R13 2.05050 -0.00002 0.00000 0.00003 0.00003 2.05053 R14 2.04581 -0.00002 0.00000 0.00000 0.00000 2.04582 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92255 -0.00014 0.00000 0.00441 0.00441 3.92696 R17 2.04838 -0.00001 0.00000 -0.00009 -0.00009 2.04829 R18 2.74782 0.00002 0.00000 -0.00024 -0.00024 2.74758 R19 2.69833 -0.00002 0.00000 -0.00003 -0.00003 2.69829 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05096 0.00001 0.00000 0.00007 0.00007 2.05103 A8 2.10313 0.00007 0.00000 -0.00009 -0.00009 2.10304 A9 2.12242 -0.00008 0.00000 0.00003 0.00003 2.12244 A10 2.06236 0.00004 0.00000 -0.00014 -0.00014 2.06222 A11 2.11001 -0.00021 0.00000 0.00024 0.00024 2.11025 A12 2.10300 0.00017 0.00000 0.00000 0.00000 2.10300 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04204 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11723 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A19 2.14654 0.00001 0.00000 0.00006 0.00006 2.14660 A20 2.12626 0.00001 0.00000 0.00012 0.00012 2.12638 A21 1.94793 -0.00001 0.00000 -0.00001 -0.00001 1.94792 A22 2.13145 0.00003 0.00000 -0.00044 -0.00044 2.13101 A23 1.67311 -0.00032 0.00000 -0.00013 -0.00013 1.67297 A24 2.16420 -0.00003 0.00000 0.00047 0.00047 2.16467 A25 1.72790 0.00026 0.00000 0.00262 0.00262 1.73052 A26 1.97807 0.00001 0.00000 0.00006 0.00006 1.97813 A27 1.43461 0.00001 0.00000 -0.00304 -0.00304 1.43157 A28 2.12797 -0.00035 0.00000 0.00033 0.00033 2.12829 A29 2.24664 0.00001 0.00000 0.00041 0.00041 2.24705 D1 -0.02014 -0.00002 0.00000 -0.00012 -0.00012 -0.02026 D2 -3.14134 -0.00003 0.00000 -0.00023 -0.00023 -3.14157 D3 3.12233 0.00000 0.00000 -0.00002 -0.00002 3.12231 D4 0.00113 -0.00001 0.00000 -0.00013 -0.00013 0.00099 D5 0.00487 0.00001 0.00000 0.00005 0.00005 0.00492 D6 -3.13476 0.00002 0.00000 0.00011 0.00011 -3.13465 D7 -3.13756 -0.00001 0.00000 -0.00005 -0.00005 -3.13761 D8 0.00600 0.00000 0.00000 0.00001 0.00001 0.00601 D9 0.00998 -0.00001 0.00000 0.00013 0.00013 0.01011 D10 3.02965 -0.00006 0.00000 0.00020 0.00020 3.02985 D11 3.13204 0.00001 0.00000 0.00024 0.00024 3.13227 D12 -0.13149 -0.00005 0.00000 0.00031 0.00031 -0.13118 D13 0.01419 0.00003 0.00000 -0.00007 -0.00007 0.01411 D14 3.02246 0.00000 0.00000 0.00071 0.00071 3.02316 D15 -3.00404 0.00008 0.00000 -0.00014 -0.00014 -3.00418 D16 0.00423 0.00005 0.00000 0.00064 0.00064 0.00486 D17 2.77161 0.00004 0.00000 0.00064 0.00064 2.77225 D18 0.03378 -0.00001 0.00000 0.00014 0.00014 0.03392 D19 -0.49698 -0.00001 0.00000 0.00072 0.00072 -0.49626 D20 3.04837 -0.00006 0.00000 0.00022 0.00022 3.04859 D21 -0.02963 -0.00004 0.00000 0.00001 0.00001 -0.02962 D22 3.12311 -0.00003 0.00000 -0.00008 -0.00008 3.12303 D23 -3.03846 0.00002 0.00000 -0.00078 -0.00078 -3.03924 D24 0.11429 0.00003 0.00000 -0.00088 -0.00088 0.11341 D25 -2.90380 0.00012 0.00000 -0.00127 -0.00127 -2.90507 D26 -1.08014 0.00022 0.00000 0.00169 0.00169 -1.07846 D27 0.39513 0.00003 0.00000 -0.00205 -0.00206 0.39308 D28 0.10137 0.00007 0.00000 -0.00049 -0.00049 0.10088 D29 1.92503 0.00018 0.00000 0.00247 0.00247 1.92750 D30 -2.88288 -0.00001 0.00000 -0.00127 -0.00127 -2.88415 D31 0.02045 0.00002 0.00000 0.00001 0.00001 0.02046 D32 -3.12318 0.00001 0.00000 -0.00005 -0.00005 -3.12323 D33 -3.13277 0.00000 0.00000 0.00010 0.00011 -3.13267 D34 0.00678 0.00000 0.00000 0.00004 0.00004 0.00682 D35 0.99134 -0.00004 0.00000 -0.00548 -0.00548 0.98586 D36 -3.12972 -0.00003 0.00000 -0.00537 -0.00537 -3.13509 D37 -1.16578 -0.00003 0.00000 -0.00588 -0.00588 -1.17166 D38 1.81776 -0.00002 0.00000 0.00623 0.00623 1.82399 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012619 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-4.208891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737617 -1.094864 -0.473759 2 6 0 1.591512 -1.542274 0.092192 3 6 0 0.594672 -0.621532 0.633770 4 6 0 0.871445 0.807744 0.532171 5 6 0 2.109966 1.224669 -0.115967 6 6 0 3.005654 0.323759 -0.584899 7 1 0 -1.239461 -0.539344 1.778254 8 1 0 3.488603 -1.783458 -0.861463 9 1 0 1.380671 -2.607278 0.180460 10 6 0 -0.614149 -1.089656 1.082863 11 6 0 -0.072385 1.734770 0.890118 12 1 0 2.289347 2.297360 -0.197538 13 1 0 3.937816 0.631082 -1.053577 14 1 0 0.020366 2.782094 0.627260 15 8 0 -1.480308 1.161816 -0.526855 16 16 0 -1.979666 -0.201309 -0.607622 17 8 0 -3.242332 -0.717007 -0.185059 18 1 0 -0.854418 -2.145253 1.080098 19 1 0 -0.894169 1.533213 1.567546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458226 1.461083 0.000000 4 C 2.848580 2.496930 1.459368 0.000000 5 C 2.429443 2.822782 2.503334 1.458713 0.000000 6 C 1.447994 2.437279 2.862091 2.457018 1.354177 7 H 4.604054 3.444282 2.163479 2.797015 4.233022 8 H 1.090164 2.136957 3.458415 3.937773 3.391936 9 H 2.134644 1.089256 2.183226 3.470647 3.911977 10 C 3.695597 2.459925 1.371887 2.471918 3.770159 11 C 4.214629 3.760884 2.462282 1.370517 2.456637 12 H 3.432845 3.913273 3.476050 2.182173 1.090641 13 H 2.180724 3.397265 3.948771 3.456651 2.138339 14 H 4.860709 4.631949 3.451744 2.152077 2.710052 15 O 4.783964 4.139009 2.972022 2.603391 3.614256 16 S 4.803032 3.878303 2.888746 3.232050 4.358925 17 O 5.998825 4.911616 3.924562 4.445496 5.694029 18 H 4.052222 2.705940 2.149604 3.463959 4.644838 19 H 4.925808 4.220651 2.780559 2.171566 3.457491 6 7 8 9 10 6 C 0.000000 7 H 4.934617 0.000000 8 H 2.179470 5.556124 0.000000 9 H 3.437633 3.700593 2.491518 0.000000 10 C 4.228729 1.085093 4.592857 2.663985 0.000000 11 C 3.693366 2.706002 5.303452 4.633397 2.882367 12 H 2.135005 4.939953 4.304891 5.002405 4.641293 13 H 1.087673 6.016092 2.463474 4.306834 5.314669 14 H 4.052738 3.734154 5.923616 5.576324 3.949764 15 O 4.563942 2.874974 5.785903 4.784513 2.900094 16 S 5.012946 2.520828 5.698210 4.207330 2.347666 17 O 6.346684 2.810275 6.848381 5.007882 2.941740 18 H 4.875284 1.792937 4.770995 2.453251 1.082599 19 H 4.615671 2.111663 6.009083 4.923675 2.681935 11 12 13 14 15 11 C 0.000000 12 H 2.660316 0.000000 13 H 4.591055 2.495343 0.000000 14 H 1.083783 2.462424 4.774775 0.000000 15 O 2.078060 3.950723 5.469477 2.491848 0.000000 16 S 3.103119 4.963465 5.992357 3.798125 1.453957 17 O 4.149190 6.299685 7.357050 4.852707 2.598370 18 H 3.962606 5.590387 5.935159 5.024844 3.729710 19 H 1.083911 3.719437 5.570656 1.811136 2.206357 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 2.809537 3.056573 0.000000 19 H 2.986340 3.694453 3.710836 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 2.717921 -1.140771 -0.450387 2 6 0 1.564570 -1.555411 0.125712 3 6 0 0.584174 -0.605585 0.646690 4 6 0 0.885631 0.816032 0.512963 5 6 0 2.130805 1.196750 -0.144637 6 6 0 3.010453 0.270134 -0.593411 7 1 0 -1.247568 -0.465915 1.789430 8 1 0 3.456619 -1.850822 -0.822691 9 1 0 1.335345 -2.614347 0.237916 10 6 0 -0.632313 -1.042466 1.106438 11 6 0 -0.041765 1.767096 0.850205 12 1 0 2.328713 2.264066 -0.250313 13 1 0 3.947522 0.550639 -1.069071 14 1 0 0.068977 2.806489 0.563875 15 8 0 -1.460265 1.186994 -0.553245 16 16 0 -1.983236 -0.168730 -0.603277 17 8 0 -3.254400 -0.652826 -0.168971 18 1 0 -0.890853 -2.093530 1.127429 19 1 0 -0.866512 1.595087 1.532163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108608 0.6910415 0.5920142 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 337.3200360640 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000853 -0.000020 0.000264 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372747594139E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003138 -0.000002408 -0.000003354 2 6 0.000000690 0.000000294 0.000000384 3 6 0.000010173 -0.000002118 -0.000006657 4 6 0.000012111 -0.000002964 0.000043330 5 6 0.000001804 0.000001720 -0.000007688 6 6 -0.000000598 0.000004075 -0.000000637 7 1 0.000010962 -0.000001573 0.000027972 8 1 0.000000368 -0.000000051 0.000000403 9 1 0.000002404 -0.000000250 0.000004520 10 6 0.000008239 -0.000013710 0.000006157 11 6 0.000003461 0.000003937 0.000009643 12 1 0.000001396 0.000000117 0.000003399 13 1 0.000000807 -0.000000187 0.000001405 14 1 -0.000032756 -0.000003117 -0.000030125 15 8 0.000030457 0.000004801 -0.000023501 16 16 -0.000063428 0.000036725 -0.000066731 17 8 -0.000005130 -0.000003274 0.000016617 18 1 0.000006955 -0.000014267 0.000006603 19 1 0.000015223 -0.000007748 0.000018261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066731 RMS 0.000017874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000219783 RMS 0.000045841 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08784 0.00604 0.00761 0.00897 0.01119 Eigenvalues --- 0.01641 0.01934 0.02259 0.02279 0.02435 Eigenvalues --- 0.02578 0.02782 0.03045 0.03267 0.04403 Eigenvalues --- 0.04958 0.06455 0.07090 0.07897 0.08502 Eigenvalues --- 0.10278 0.10735 0.10946 0.11133 0.11219 Eigenvalues --- 0.11395 0.14231 0.14853 0.15042 0.16489 Eigenvalues --- 0.20217 0.23978 0.25840 0.26252 0.26380 Eigenvalues --- 0.26658 0.27405 0.27504 0.27993 0.28062 Eigenvalues --- 0.29422 0.40606 0.41655 0.42532 0.45560 Eigenvalues --- 0.49703 0.62230 0.63668 0.66810 0.70765 Eigenvalues --- 0.87928 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73866 -0.28002 -0.23700 0.21604 0.17122 A29 R7 R9 D30 R6 1 -0.15938 0.15721 0.14024 0.13758 -0.13655 RFO step: Lambda0=1.905710662D-07 Lambda=-8.23021088D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112279 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00001 0.00000 -0.00001 -0.00001 2.55918 R2 2.73631 -0.00001 0.00000 0.00001 0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00000 0.00000 0.00004 0.00004 2.76108 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75780 0.00004 0.00000 0.00002 0.00002 2.75782 R7 2.59249 0.00000 0.00000 -0.00005 -0.00005 2.59244 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58990 0.00004 0.00000 0.00005 0.00005 2.58995 R10 2.55902 -0.00001 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05053 0.00001 0.00000 -0.00003 -0.00003 2.05050 R14 2.04582 0.00001 0.00000 -0.00001 -0.00001 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92696 0.00007 0.00000 -0.00129 -0.00129 3.92567 R17 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.74758 -0.00001 0.00000 -0.00002 -0.00002 2.74756 R19 2.69829 0.00001 0.00000 0.00000 0.00000 2.69829 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 0.00001 0.00000 0.00003 0.00003 2.12248 A5 2.11846 -0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04210 -0.00001 0.00000 -0.00002 -0.00002 2.04208 A7 2.05103 -0.00001 0.00000 -0.00005 -0.00005 2.05098 A8 2.10304 -0.00004 0.00000 -0.00003 -0.00003 2.10302 A9 2.12244 0.00005 0.00000 0.00008 0.00008 2.12252 A10 2.06222 -0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11025 0.00011 0.00000 -0.00010 -0.00010 2.11015 A12 2.10300 -0.00009 0.00000 -0.00001 -0.00001 2.10298 A13 2.12386 0.00002 0.00000 0.00000 0.00000 2.12386 A14 2.04204 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11723 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14660 -0.00001 0.00000 0.00001 0.00001 2.14661 A20 2.12638 -0.00001 0.00000 -0.00002 -0.00002 2.12636 A21 1.94792 0.00001 0.00000 0.00004 0.00004 1.94796 A22 2.13101 -0.00002 0.00000 0.00019 0.00019 2.13120 A23 1.67297 0.00019 0.00000 0.00006 0.00006 1.67303 A24 2.16467 0.00001 0.00000 -0.00029 -0.00029 2.16438 A25 1.73052 -0.00017 0.00000 -0.00161 -0.00161 1.72891 A26 1.97813 0.00000 0.00000 0.00011 0.00011 1.97824 A27 1.43157 0.00000 0.00000 0.00147 0.00147 1.43303 A28 2.12829 0.00022 0.00000 -0.00002 -0.00002 2.12827 A29 2.24705 -0.00001 0.00000 -0.00013 -0.00013 2.24692 D1 -0.02026 0.00001 0.00000 0.00012 0.00012 -0.02013 D2 -3.14157 0.00002 0.00000 0.00023 0.00023 -3.14134 D3 3.12231 0.00000 0.00000 0.00002 0.00002 3.12233 D4 0.00099 0.00001 0.00000 0.00013 0.00013 0.00113 D5 0.00492 -0.00001 0.00000 -0.00007 -0.00007 0.00485 D6 -3.13465 -0.00001 0.00000 -0.00014 -0.00014 -3.13479 D7 -3.13761 0.00000 0.00000 0.00003 0.00003 -3.13758 D8 0.00601 0.00000 0.00000 -0.00005 -0.00005 0.00596 D9 0.01011 0.00000 0.00000 -0.00009 -0.00009 0.01002 D10 3.02985 0.00003 0.00000 -0.00008 -0.00008 3.02977 D11 3.13227 -0.00001 0.00000 -0.00019 -0.00019 3.13208 D12 -0.13118 0.00002 0.00000 -0.00019 -0.00019 -0.13136 D13 0.01411 -0.00002 0.00000 0.00000 0.00000 0.01412 D14 3.02316 -0.00001 0.00000 -0.00067 -0.00067 3.02249 D15 -3.00418 -0.00004 0.00000 0.00000 0.00000 -3.00418 D16 0.00486 -0.00003 0.00000 -0.00067 -0.00067 0.00420 D17 2.77225 -0.00004 0.00000 -0.00018 -0.00018 2.77207 D18 0.03392 0.00000 0.00000 -0.00031 -0.00031 0.03361 D19 -0.49626 -0.00001 0.00000 -0.00019 -0.00019 -0.49645 D20 3.04859 0.00002 0.00000 -0.00031 -0.00031 3.04828 D21 -0.02962 0.00002 0.00000 0.00005 0.00005 -0.02958 D22 3.12303 0.00001 0.00000 0.00015 0.00015 3.12318 D23 -3.03924 0.00000 0.00000 0.00072 0.00072 -3.03852 D24 0.11341 -0.00001 0.00000 0.00083 0.00083 0.11424 D25 -2.90507 -0.00004 0.00000 0.00142 0.00142 -2.90366 D26 -1.07846 -0.00012 0.00000 -0.00045 -0.00045 -1.07890 D27 0.39308 0.00001 0.00000 0.00135 0.00135 0.39443 D28 0.10088 -0.00003 0.00000 0.00073 0.00073 0.10162 D29 1.92750 -0.00011 0.00000 -0.00113 -0.00113 1.92637 D30 -2.88415 0.00002 0.00000 0.00067 0.00067 -2.88349 D31 0.02046 -0.00001 0.00000 -0.00002 -0.00002 0.02044 D32 -3.12323 0.00000 0.00000 0.00006 0.00006 -3.12317 D33 -3.13267 0.00000 0.00000 -0.00013 -0.00013 -3.13280 D34 0.00682 0.00000 0.00000 -0.00005 -0.00005 0.00677 D35 0.98586 0.00002 0.00000 0.00279 0.00279 0.98865 D36 -3.13509 0.00001 0.00000 0.00262 0.00263 -3.13246 D37 -1.17166 0.00003 0.00000 0.00304 0.00304 -1.16862 D38 1.82399 -0.00003 0.00000 -0.00375 -0.00375 1.82024 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005774 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-3.162258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737877 -1.094771 -0.473722 2 6 0 1.591866 -1.542385 0.092246 3 6 0 0.594840 -0.621838 0.633867 4 6 0 0.871448 0.807485 0.532356 5 6 0 2.109925 1.224639 -0.115709 6 6 0 3.005739 0.323899 -0.584725 7 1 0 -1.239247 -0.540183 1.778403 8 1 0 3.488967 -1.783227 -0.861465 9 1 0 1.381264 -2.607427 0.180599 10 6 0 -0.613882 -1.090222 1.082870 11 6 0 -0.072886 1.734299 0.889626 12 1 0 2.289206 2.297361 -0.197057 13 1 0 3.937895 0.631383 -1.053301 14 1 0 0.018960 2.781452 0.625778 15 8 0 -1.478933 1.161803 -0.528392 16 16 0 -1.980580 -0.200546 -0.607825 17 8 0 -3.243343 -0.713952 -0.182767 18 1 0 -0.854035 -2.145840 1.079741 19 1 0 -0.894298 1.532601 1.567469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496915 1.459376 0.000000 5 C 2.429436 2.822773 2.503362 1.458708 0.000000 6 C 1.447998 2.437281 2.862136 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797119 4.233108 8 H 1.090162 2.136951 3.458442 3.937757 3.391927 9 H 2.134634 1.089255 2.183227 3.470630 3.911966 10 C 3.695576 2.459901 1.371858 2.471955 3.770185 11 C 4.214587 3.760833 2.462245 1.370544 2.456647 12 H 3.432843 3.913263 3.476066 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456648 2.138342 14 H 4.860711 4.631873 3.451678 2.152210 2.710277 15 O 4.782950 4.138554 2.971995 2.602887 3.613054 16 S 4.804317 3.879820 2.889995 3.232677 4.359536 17 O 6.000389 4.913368 3.925178 4.444960 5.693865 18 H 4.052138 2.705871 2.149564 3.463964 4.644812 19 H 4.925672 4.220525 2.780423 2.171431 3.457352 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179467 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085077 4.592827 2.663946 0.000000 11 C 3.693354 2.706214 5.303405 4.633342 2.882350 12 H 2.135008 4.940049 4.304889 5.002393 4.641320 13 H 1.087669 6.016138 2.463469 4.306828 5.314680 14 H 4.052866 3.734286 5.923608 5.576206 3.949593 15 O 4.562625 2.876718 5.784823 4.784401 2.901051 16 S 5.013876 2.521708 5.699575 4.209119 2.349008 17 O 6.347419 2.809410 6.850400 5.010416 2.942360 18 H 4.875235 1.792945 4.770895 2.453177 1.082595 19 H 4.615537 2.111852 6.008948 4.923558 2.681916 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083781 2.462806 4.774950 0.000000 15 O 2.077377 3.949449 5.467989 2.489791 0.000000 16 S 3.102463 4.963803 5.993238 3.796347 1.453944 17 O 4.146776 6.298992 7.357848 4.849146 2.598279 18 H 3.962551 5.590368 5.935101 5.024581 3.730562 19 H 1.083915 3.719289 5.570522 1.811202 2.207243 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 2.810899 3.058272 0.000000 19 H 2.985919 3.691658 3.710853 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 2.718759 -1.139520 -0.451114 2 6 0 1.565633 -1.555279 0.124612 3 6 0 0.584631 -0.606449 0.646319 4 6 0 0.885357 0.815446 0.513807 5 6 0 2.130376 1.197411 -0.143352 6 6 0 3.010555 0.271670 -0.592883 7 1 0 -1.247200 -0.468944 1.789120 8 1 0 3.457873 -1.848845 -0.823969 9 1 0 1.337066 -2.614436 0.236063 10 6 0 -0.631612 -1.044443 1.105568 11 6 0 -0.042952 1.765653 0.851062 12 1 0 2.327759 2.264927 -0.247961 13 1 0 3.947536 0.553087 -1.068168 14 1 0 0.066479 2.805137 0.564564 15 8 0 -1.459250 1.186477 -0.553982 16 16 0 -1.983944 -0.168577 -0.603786 17 8 0 -3.254996 -0.651178 -0.167492 18 1 0 -0.889613 -2.095660 1.125359 19 1 0 -0.867301 1.592640 1.533253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113990 0.6908571 0.5919434 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 337.3167706605 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000001 -0.000095 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) = -0.372778409792E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001876 0.000002583 -0.000000755 2 6 -0.000002425 0.000000428 0.000001566 3 6 0.000005759 0.000003685 -0.000003414 4 6 0.000010557 -0.000011396 -0.000001782 5 6 -0.000003668 0.000001042 0.000003223 6 6 0.000000944 -0.000003648 -0.000000738 7 1 0.000000509 -0.000000758 -0.000000947 8 1 -0.000000065 0.000000015 -0.000000032 9 1 -0.000000048 0.000000044 -0.000000186 10 6 -0.000009003 0.000003669 -0.000001650 11 6 -0.000020025 0.000001521 -0.000015052 12 1 0.000000066 -0.000000065 0.000000004 13 1 -0.000000087 0.000000005 -0.000000035 14 1 0.000002214 0.000001695 0.000003333 15 8 0.000009476 0.000015383 0.000008129 16 16 0.000002535 -0.000014882 0.000005031 17 8 0.000000590 -0.000000208 0.000000690 18 1 -0.000000395 0.000001182 -0.000000854 19 1 0.000001191 -0.000000296 0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020025 RMS 0.000005576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029411 RMS 0.000006112 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08376 0.00548 0.00748 0.00890 0.01118 Eigenvalues --- 0.01646 0.01900 0.02251 0.02280 0.02439 Eigenvalues --- 0.02595 0.02777 0.03045 0.03257 0.04387 Eigenvalues --- 0.04956 0.06453 0.07083 0.07896 0.08497 Eigenvalues --- 0.10280 0.10736 0.10946 0.11137 0.11219 Eigenvalues --- 0.11430 0.14231 0.14853 0.15042 0.16489 Eigenvalues --- 0.20222 0.23981 0.25840 0.26252 0.26380 Eigenvalues --- 0.26658 0.27404 0.27503 0.27995 0.28062 Eigenvalues --- 0.29412 0.40606 0.41656 0.42534 0.45559 Eigenvalues --- 0.49707 0.62246 0.63668 0.66813 0.70767 Eigenvalues --- 0.88053 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73222 -0.28327 -0.24101 0.21564 0.16670 A29 R7 R9 R6 D30 1 -0.16396 0.15632 0.13916 -0.13528 0.13157 RFO step: Lambda0=1.225189147D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009618 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59244 0.00001 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92567 -0.00002 0.00000 0.00025 0.00025 3.92593 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74756 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A12 2.10298 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13121 A23 1.67303 -0.00002 0.00000 0.00004 0.00004 1.67307 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72891 0.00002 0.00000 0.00008 0.00008 1.72899 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43303 0.00000 0.00000 -0.00012 -0.00012 1.43291 A28 2.12827 -0.00003 0.00000 -0.00001 -0.00001 2.12826 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24696 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12233 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00001 0.00001 0.01003 D10 3.02977 0.00000 0.00000 0.00004 0.00004 3.02981 D11 3.13208 0.00000 0.00000 0.00001 0.00001 3.13210 D12 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13132 D13 0.01412 0.00000 0.00000 -0.00002 -0.00002 0.01409 D14 3.02249 0.00000 0.00000 0.00001 0.00001 3.02250 D15 -3.00418 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00420 0.00000 0.00000 -0.00002 -0.00002 0.00417 D17 2.77207 0.00000 0.00000 0.00014 0.00014 2.77221 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49645 0.00000 0.00000 0.00017 0.00017 -0.49627 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D21 -0.02958 0.00000 0.00000 0.00002 0.00002 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03852 0.00000 0.00000 -0.00001 -0.00001 -3.03853 D24 0.11424 0.00000 0.00000 -0.00001 -0.00001 0.11422 D25 -2.90366 0.00000 0.00000 -0.00010 -0.00010 -2.90376 D26 -1.07890 0.00001 0.00000 0.00003 0.00003 -1.07887 D27 0.39443 0.00000 0.00000 -0.00009 -0.00009 0.39434 D28 0.10162 0.00000 0.00000 -0.00007 -0.00007 0.10155 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88349 0.00000 0.00000 -0.00006 -0.00006 -2.88354 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12317 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98865 0.00000 0.00000 -0.00025 -0.00025 0.98840 D36 -3.13246 0.00000 0.00000 -0.00021 -0.00021 -3.13267 D37 -1.16862 0.00000 0.00000 -0.00024 -0.00024 -1.16886 D38 1.82024 0.00000 0.00000 0.00023 0.00023 1.82047 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy= 2.083864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4941 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.992 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8314 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1088 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.059 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3447 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.1067 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9408 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7389 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6104 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5928 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1762 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8278 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9258 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4444 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0945 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5453 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3674 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8167 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5989 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8221 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2115 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9447 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6452 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4769 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9573 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737877 -1.094771 -0.473722 2 6 0 1.591866 -1.542385 0.092246 3 6 0 0.594840 -0.621838 0.633867 4 6 0 0.871448 0.807485 0.532356 5 6 0 2.109925 1.224639 -0.115709 6 6 0 3.005739 0.323899 -0.584725 7 1 0 -1.239247 -0.540183 1.778403 8 1 0 3.488967 -1.783227 -0.861465 9 1 0 1.381264 -2.607427 0.180599 10 6 0 -0.613882 -1.090222 1.082870 11 6 0 -0.072886 1.734299 0.889626 12 1 0 2.289206 2.297361 -0.197057 13 1 0 3.937895 0.631383 -1.053301 14 1 0 0.018960 2.781452 0.625778 15 8 0 -1.478933 1.161803 -0.528392 16 16 0 -1.980580 -0.200546 -0.607825 17 8 0 -3.243343 -0.713952 -0.182767 18 1 0 -0.854035 -2.145840 1.079741 19 1 0 -0.894298 1.532601 1.567469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496915 1.459376 0.000000 5 C 2.429436 2.822773 2.503362 1.458708 0.000000 6 C 1.447998 2.437281 2.862136 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797119 4.233108 8 H 1.090162 2.136951 3.458442 3.937757 3.391927 9 H 2.134634 1.089255 2.183227 3.470630 3.911966 10 C 3.695576 2.459901 1.371858 2.471955 3.770185 11 C 4.214587 3.760833 2.462245 1.370544 2.456647 12 H 3.432843 3.913263 3.476066 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456648 2.138342 14 H 4.860711 4.631873 3.451678 2.152210 2.710277 15 O 4.782950 4.138554 2.971995 2.602887 3.613054 16 S 4.804317 3.879820 2.889995 3.232677 4.359536 17 O 6.000389 4.913368 3.925178 4.444960 5.693865 18 H 4.052138 2.705871 2.149564 3.463964 4.644812 19 H 4.925672 4.220525 2.780423 2.171431 3.457352 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179467 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085077 4.592827 2.663946 0.000000 11 C 3.693354 2.706214 5.303405 4.633342 2.882350 12 H 2.135008 4.940049 4.304889 5.002393 4.641320 13 H 1.087669 6.016138 2.463469 4.306828 5.314680 14 H 4.052866 3.734286 5.923608 5.576206 3.949593 15 O 4.562625 2.876718 5.784823 4.784401 2.901051 16 S 5.013876 2.521708 5.699575 4.209119 2.349008 17 O 6.347419 2.809410 6.850400 5.010416 2.942360 18 H 4.875235 1.792945 4.770895 2.453177 1.082595 19 H 4.615537 2.111852 6.008948 4.923558 2.681916 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083781 2.462806 4.774950 0.000000 15 O 2.077377 3.949449 5.467989 2.489791 0.000000 16 S 3.102463 4.963803 5.993238 3.796347 1.453944 17 O 4.146776 6.298992 7.357848 4.849146 2.598279 18 H 3.962551 5.590368 5.935101 5.024581 3.730562 19 H 1.083915 3.719289 5.570522 1.811202 2.207243 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 2.810899 3.058272 0.000000 19 H 2.985919 3.691658 3.710853 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 2.718759 -1.139520 -0.451114 2 6 0 1.565633 -1.555279 0.124612 3 6 0 0.584631 -0.606449 0.646319 4 6 0 0.885357 0.815446 0.513807 5 6 0 2.130376 1.197411 -0.143352 6 6 0 3.010555 0.271670 -0.592883 7 1 0 -1.247200 -0.468944 1.789120 8 1 0 3.457873 -1.848845 -0.823969 9 1 0 1.337066 -2.614436 0.236063 10 6 0 -0.631612 -1.044443 1.105568 11 6 0 -0.042952 1.765653 0.851062 12 1 0 2.327759 2.264927 -0.247961 13 1 0 3.947536 0.553087 -1.068168 14 1 0 0.066479 2.805137 0.564564 15 8 0 -1.459250 1.186477 -0.553982 16 16 0 -1.983944 -0.168577 -0.603786 17 8 0 -3.254996 -0.651178 -0.167492 18 1 0 -0.889613 -2.095660 1.125359 19 1 0 -0.867301 1.592640 1.533253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113990 0.6908571 0.5919434 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36894 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04619 7 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31985 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04396 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27740 14 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14049 -0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19456 22 1PX -0.00476 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13275 24 1PZ 0.00206 0.05061 -0.02433 0.01930 0.02719 25 7 H 1S 0.05520 0.06381 -0.00560 -0.13605 -0.09490 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29948 -0.30797 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01428 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04907 0.08985 34 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 39 15 O 1S 0.40302 0.17223 0.59208 0.15136 0.03340 40 1PX -0.10522 0.01917 -0.04834 -0.06496 0.01665 41 1PY -0.21446 -0.04575 -0.17577 -0.05217 0.01446 42 1PZ 0.01634 0.01604 -0.00722 -0.04666 0.01550 43 16 S 1S 0.62413 -0.03485 0.04119 0.03671 -0.00784 44 1PX -0.15321 0.15557 0.28717 -0.00745 -0.03910 45 1PY 0.12470 0.09535 0.32010 0.08976 0.01915 46 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02966 0.01633 0.02717 -0.00320 -0.00484 49 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 51 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 52 17 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04955 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00387 54 1PY 0.11707 -0.02569 -0.02514 0.01212 0.00986 55 1PZ -0.06832 0.03243 0.05105 -0.00947 -0.00913 56 18 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 57 19 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08744 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09417 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29716 -0.04864 0.12729 6 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 7 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03841 8 1PZ -0.08746 -0.06513 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16263 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03095 0.31807 0.09735 -0.10791 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07646 13 4 C 1S 0.10515 -0.20157 0.22713 0.13987 -0.15582 14 1PX -0.14444 -0.18321 -0.10338 0.08940 -0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 16 1PZ 0.06294 0.08342 0.06118 -0.03755 0.06835 17 5 C 1S -0.29641 -0.17196 -0.28256 0.08111 -0.10916 18 1PX -0.14320 0.15737 -0.06829 -0.15535 0.19429 19 1PY 0.05002 -0.02311 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13695 -0.22855 -0.06904 0.10496 24 1PZ -0.01928 -0.06664 -0.03097 0.02953 -0.03903 25 7 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 26 8 H 1S 0.15554 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08051 -0.25495 -0.02143 0.06552 28 10 C 1S -0.32727 0.32720 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 30 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11638 0.20960 33 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06707 -0.24895 0.04957 -0.06185 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 39 15 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30345 40 1PX 0.03125 0.04680 -0.00923 -0.08626 -0.05601 41 1PY 0.03601 0.02007 -0.03591 -0.24659 -0.16209 42 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 43 16 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 44 1PX -0.04398 0.04526 -0.00498 0.07480 0.00701 45 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 46 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 47 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 48 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 50 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 51 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 52 17 O 1S 0.06763 -0.04545 0.00981 -0.41213 -0.29642 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 55 1PZ -0.00957 0.02529 -0.01154 -0.04636 -0.07750 56 18 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15042 57 19 H 1S 0.16105 0.18873 -0.07485 -0.11662 0.17108 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 3 1PY -0.18980 -0.27659 -0.12774 0.00341 -0.10032 4 1PZ -0.14155 0.06505 -0.05647 -0.09730 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06562 7 1PY -0.25011 -0.18298 0.20865 0.02375 -0.07554 8 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27013 -0.03601 -0.01852 0.08694 12 1PZ 0.06405 0.05657 0.06072 -0.23563 0.05459 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 14 1PX -0.11852 -0.18830 0.11582 -0.07691 0.14036 15 1PY 0.14139 -0.20251 -0.13188 -0.00400 -0.14859 16 1PZ 0.05577 0.10834 -0.04903 -0.23941 0.02315 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03361 -0.08445 -0.05738 19 1PY 0.27969 0.06210 0.22376 0.04682 0.00831 20 1PZ 0.00071 -0.12402 -0.01627 -0.08632 0.08612 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00228 -0.13978 0.00299 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 0.02782 24 1PZ 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0.02013 0.07741 -0.01229 44 1PX -0.01563 0.05018 -0.02917 0.20602 -0.31405 45 1PY 0.03578 0.00324 0.01832 -0.30815 -0.12387 46 1PZ -0.10652 0.12519 -0.02459 0.27351 0.02472 47 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 48 1D+1 -0.00110 0.00387 0.00299 -0.01029 -0.02041 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 50 1D+2 -0.00130 0.00340 0.00630 0.03317 0.04815 51 1D-2 0.00734 0.00049 -0.00743 0.03785 -0.02842 52 17 O 1S 0.03601 0.03205 -0.02087 -0.06373 -0.31547 53 1PX -0.04660 -0.01051 0.00253 0.27862 0.38453 54 1PY 0.00607 -0.00707 0.03695 -0.20122 0.17804 55 1PZ -0.05933 0.09076 -0.04090 0.17353 -0.19017 56 18 H 1S -0.07758 -0.20234 -0.17716 -0.01972 0.04168 57 19 H 1S -0.18783 0.15700 0.12322 -0.08737 0.08497 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX 0.20303 -0.22862 -0.12248 -0.10157 0.11270 3 1PY 0.01519 0.07471 0.17685 -0.02859 0.30329 4 1PZ -0.07570 0.13370 0.05221 0.03697 0.10511 5 2 C 1S 0.02206 0.06663 0.00118 0.05271 0.06195 6 1PX -0.19076 0.11508 0.05726 0.08160 -0.08318 7 1PY -0.00747 0.43538 -0.00571 -0.11335 -0.10034 8 1PZ 0.12513 -0.02579 -0.03861 -0.04606 0.21005 9 3 C 1S 0.02188 0.05036 -0.03270 0.02936 -0.03619 10 1PX 0.19948 0.19949 -0.21617 -0.09593 0.00940 11 1PY -0.03161 -0.01129 -0.16553 0.11225 -0.15909 12 1PZ -0.06478 -0.05140 0.09514 0.05436 0.16813 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 14 1PX 0.20676 -0.13894 -0.14171 0.08175 0.13449 15 1PY -0.06150 0.03757 0.26098 -0.05183 0.17105 16 1PZ -0.04439 0.09127 0.04450 -0.11529 0.11267 17 5 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 18 1PX -0.15988 0.05981 0.04451 -0.07651 -0.06096 19 1PY 0.09064 0.44765 -0.00641 -0.10647 0.13163 20 1PZ 0.11883 -0.02127 -0.03985 -0.00670 0.19121 21 6 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02149 22 1PX 0.17133 0.28858 -0.16326 0.09456 0.01680 23 1PY -0.10719 -0.03476 -0.10617 0.05681 -0.30623 24 1PZ -0.05840 -0.13634 0.06924 -0.07939 0.14960 25 7 H 1S 0.08128 0.12171 -0.09427 0.22141 0.17232 26 8 H 1S 0.10241 -0.16875 -0.14374 -0.08172 -0.11740 27 9 H 1S 0.05581 -0.28767 -0.01039 0.08340 0.13060 28 10 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03574 29 1PX -0.14356 -0.15052 0.23126 -0.02179 0.04186 30 1PY 0.00271 0.00558 0.08247 0.42861 0.35502 31 1PZ 0.06605 0.12167 -0.08419 0.12046 0.14601 32 11 C 1S -0.02899 -0.02076 -0.01277 -0.02965 -0.03302 33 1PX -0.12107 0.11884 0.16005 0.17488 -0.02598 34 1PY 0.07111 -0.04011 -0.19329 0.42930 -0.11913 35 1PZ 0.10511 -0.05700 -0.09979 -0.26522 0.13857 36 12 H 1S 0.04867 0.29748 -0.00163 -0.11614 0.09890 37 13 H 1S 0.09388 0.19811 -0.12680 0.12679 -0.08606 38 14 H 1S 0.00421 -0.01013 -0.11659 0.35522 -0.13446 39 15 O 1S -0.16457 0.02511 0.01459 -0.00386 0.05784 40 1PX -0.19820 -0.01109 -0.20883 -0.02436 0.17643 41 1PY -0.20193 0.03690 0.17312 0.03479 -0.02625 42 1PZ 0.33170 -0.03084 0.28040 -0.05408 -0.05894 43 16 S 1S -0.08459 -0.01279 -0.09970 -0.00941 0.04064 44 1PX 0.06176 -0.02729 -0.21434 -0.00940 0.10210 45 1PY 0.22062 -0.00728 0.14119 0.03340 -0.15837 46 1PZ 0.34474 0.01223 0.26332 0.04900 -0.03997 47 1D 0 0.02519 0.00339 0.01995 0.01325 -0.00744 48 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00144 49 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 50 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00605 51 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 52 17 O 1S 0.08897 -0.02424 -0.14031 -0.00532 0.01100 53 1PX -0.13372 0.03733 0.13289 0.00409 0.10335 54 1PY 0.13576 0.01142 0.36544 0.06518 -0.26209 55 1PZ 0.40533 0.00894 0.15473 0.07320 -0.04533 56 18 H 1S -0.00233 0.02401 -0.09946 -0.26704 -0.26894 57 19 H 1S 0.11015 -0.09509 -0.11405 -0.27053 0.09131 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10790 -0.27344 -0.08995 0.02537 -0.01669 3 1PY -0.15889 0.04000 0.02176 0.30217 -0.04338 4 1PZ 0.29497 0.12310 -0.25729 0.06157 0.02583 5 2 C 1S 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852409 Mulliken charges: 1 1 C -0.055094 2 C -0.259804 3 C 0.204529 4 C -0.142581 5 C -0.069765 6 C -0.221150 7 H 0.178585 8 H 0.141272 9 H 0.160587 10 C -0.543483 11 C -0.089108 12 H 0.143320 13 H 0.154487 14 H 0.147765 15 O -0.638808 16 S 1.198157 17 O -0.633193 18 H 0.176693 19 H 0.147591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099217 3 C 0.204529 4 C -0.142581 5 C 0.073555 6 C -0.066663 10 C -0.188205 11 C 0.206248 15 O -0.638808 16 S 1.198157 17 O -0.633193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373167706605D+02 E-N=-6.031503317067D+02 KE=-3.430472740610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903633 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018449 -1.014046 5 O -0.992433 -1.003333 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775897 -0.777238 9 O -0.747680 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621373 12 O -0.613533 -0.578995 13 O -0.593756 -0.609626 14 O -0.561415 -0.453696 15 O -0.544898 -0.420818 16 O -0.540172 -0.425706 17 O -0.531517 -0.525535 18 O -0.518623 -0.427107 19 O -0.513121 -0.530803 20 O -0.496814 -0.469506 21 O -0.481654 -0.445769 22 O -0.457807 -0.442639 23 O -0.443672 -0.332514 24 O -0.436216 -0.436628 25 O -0.427615 -0.277543 26 O -0.401411 -0.384020 27 O -0.380386 -0.366193 28 O -0.343875 -0.288720 29 O -0.312833 -0.335542 30 V -0.038823 -0.289047 31 V -0.013121 -0.178004 32 V 0.022819 -0.163638 33 V 0.030635 -0.238907 34 V 0.040735 -0.195649 35 V 0.088662 -0.205853 36 V 0.100917 -0.068909 37 V 0.138644 -0.214489 38 V 0.140114 -0.210249 39 V 0.156067 -0.225793 40 V 0.165491 -0.197082 41 V 0.179583 -0.216218 42 V 0.185501 -0.207821 43 V 0.189861 -0.214365 44 V 0.203148 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244596 47 V 0.210873 -0.255874 48 V 0.212360 -0.238425 49 V 0.219694 -0.221970 50 V 0.221229 -0.212581 51 V 0.222687 -0.224492 52 V 0.234456 -0.256056 53 V 0.279212 -0.063815 54 V 0.288614 -0.119637 55 V 0.294509 -0.095718 56 V 0.299852 -0.102749 57 V 0.331059 -0.035809 Total kinetic energy from orbitals=-3.430472740610D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FTS|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7378768675, -1.0947714806,-0.4737216018|C,1.5918662794,-1.5423845032,0.0922458096| C,0.5948396891,-0.6218376604,0.6338673759|C,0.8714478089,0.8074847314, 0.5323561109|C,2.1099245249,1.2246385716,-0.1157086566|C,3.0057389358, 0.3238994838,-0.5847246031|H,-1.2392474296,-0.5401831896,1.7784028743| H,3.4889670918,-1.7832272952,-0.8614648367|H,1.3812635146,-2.607427335 8,0.180599233|C,-0.6138820161,-1.0902223631,1.082869874|C,-0.072885859 ,1.734298665,0.8896259007|H,2.2892057551,2.2973613846,-0.1970572291|H, 3.9378949491,0.6313832499,-1.0533009557|H,0.0189604658,2.7814519512,0. 625777943|O,-1.4789334962,1.1618029404,-0.5283919807|S,-1.9805801312,- 0.2005459089,-0.6078247524|O,-3.2433429343,-0.7139515725,-0.1827673588 |H,-0.854034902,-2.1458399858,1.079741001|H,-0.8942981136,1.5326013174 ,1.5674688523||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4 .737e-009|RMSF=5.576e-006|Dipole=1.1058461,0.241666,-0.1442109|PG=C01 [X(C8H8O2S1)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:41:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7378768675,-1.0947714806,-0.4737216018 C,0,1.5918662794,-1.5423845032,0.0922458096 C,0,0.5948396891,-0.6218376604,0.6338673759 C,0,0.8714478089,0.8074847314,0.5323561109 C,0,2.1099245249,1.2246385716,-0.1157086566 C,0,3.0057389358,0.3238994838,-0.5847246031 H,0,-1.2392474296,-0.5401831896,1.7784028743 H,0,3.4889670918,-1.7832272952,-0.8614648367 H,0,1.3812635146,-2.6074273358,0.180599233 C,0,-0.6138820161,-1.0902223631,1.082869874 C,0,-0.072885859,1.734298665,0.8896259007 H,0,2.2892057551,2.2973613846,-0.1970572291 H,0,3.9378949491,0.6313832499,-1.0533009557 H,0,0.0189604658,2.7814519512,0.625777943 O,0,-1.4789334962,1.1618029404,-0.5283919807 S,0,-1.9805801312,-0.2005459089,-0.6078247524 O,0,-3.2433429343,-0.7139515725,-0.1827673588 H,0,-0.854034902,-2.1458399858,1.079741001 H,0,-0.8942981136,1.5326013174,1.5674688523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4941 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4921 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1828 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.992 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8314 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6099 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1088 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8575 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.059 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3447 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 82.1067 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9408 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7389 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9855 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6104 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7701 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3414 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5928 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.455 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8088 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1762 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1268 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2405 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8278 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9258 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4444 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6536 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6946 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9452 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0945 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5453 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3674 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8167 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5989 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8221 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3729 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2115 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1713 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9447 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6452 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.4769 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -66.9573 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.292 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737877 -1.094771 -0.473722 2 6 0 1.591866 -1.542385 0.092246 3 6 0 0.594840 -0.621838 0.633867 4 6 0 0.871448 0.807485 0.532356 5 6 0 2.109925 1.224639 -0.115709 6 6 0 3.005739 0.323899 -0.584725 7 1 0 -1.239247 -0.540183 1.778403 8 1 0 3.488967 -1.783227 -0.861465 9 1 0 1.381264 -2.607427 0.180599 10 6 0 -0.613882 -1.090222 1.082870 11 6 0 -0.072886 1.734299 0.889626 12 1 0 2.289206 2.297361 -0.197057 13 1 0 3.937895 0.631383 -1.053301 14 1 0 0.018960 2.781452 0.625778 15 8 0 -1.478933 1.161803 -0.528392 16 16 0 -1.980580 -0.200546 -0.607825 17 8 0 -3.243343 -0.713952 -0.182767 18 1 0 -0.854035 -2.145840 1.079741 19 1 0 -0.894298 1.532601 1.567469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496915 1.459376 0.000000 5 C 2.429436 2.822773 2.503362 1.458708 0.000000 6 C 1.447998 2.437281 2.862136 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797119 4.233108 8 H 1.090162 2.136951 3.458442 3.937757 3.391927 9 H 2.134634 1.089255 2.183227 3.470630 3.911966 10 C 3.695576 2.459901 1.371858 2.471955 3.770185 11 C 4.214587 3.760833 2.462245 1.370544 2.456647 12 H 3.432843 3.913263 3.476066 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456648 2.138342 14 H 4.860711 4.631873 3.451678 2.152210 2.710277 15 O 4.782950 4.138554 2.971995 2.602887 3.613054 16 S 4.804317 3.879820 2.889995 3.232677 4.359536 17 O 6.000389 4.913368 3.925178 4.444960 5.693865 18 H 4.052138 2.705871 2.149564 3.463964 4.644812 19 H 4.925672 4.220525 2.780423 2.171431 3.457352 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179467 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085077 4.592827 2.663946 0.000000 11 C 3.693354 2.706214 5.303405 4.633342 2.882350 12 H 2.135008 4.940049 4.304889 5.002393 4.641320 13 H 1.087669 6.016138 2.463469 4.306828 5.314680 14 H 4.052866 3.734286 5.923608 5.576206 3.949593 15 O 4.562625 2.876718 5.784823 4.784401 2.901051 16 S 5.013876 2.521708 5.699575 4.209119 2.349008 17 O 6.347419 2.809410 6.850400 5.010416 2.942360 18 H 4.875235 1.792945 4.770895 2.453177 1.082595 19 H 4.615537 2.111852 6.008948 4.923558 2.681916 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083781 2.462806 4.774950 0.000000 15 O 2.077377 3.949449 5.467989 2.489791 0.000000 16 S 3.102463 4.963803 5.993238 3.796347 1.453944 17 O 4.146776 6.298992 7.357848 4.849146 2.598279 18 H 3.962551 5.590368 5.935101 5.024581 3.730562 19 H 1.083915 3.719289 5.570522 1.811202 2.207243 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 2.810899 3.058272 0.000000 19 H 2.985919 3.691658 3.710853 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 2.718759 -1.139520 -0.451114 2 6 0 1.565633 -1.555279 0.124612 3 6 0 0.584631 -0.606449 0.646319 4 6 0 0.885357 0.815446 0.513807 5 6 0 2.130376 1.197411 -0.143352 6 6 0 3.010555 0.271670 -0.592883 7 1 0 -1.247200 -0.468944 1.789120 8 1 0 3.457873 -1.848845 -0.823969 9 1 0 1.337066 -2.614436 0.236063 10 6 0 -0.631612 -1.044443 1.105568 11 6 0 -0.042952 1.765653 0.851062 12 1 0 2.327759 2.264927 -0.247961 13 1 0 3.947536 0.553087 -1.068168 14 1 0 0.066479 2.805137 0.564564 15 8 0 -1.459250 1.186477 -0.553982 16 16 0 -1.983944 -0.168577 -0.603786 17 8 0 -3.254996 -0.651178 -0.167492 18 1 0 -0.889613 -2.095660 1.125359 19 1 0 -0.867301 1.592640 1.533253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113990 0.6908571 0.5919434 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137710273791 -2.153380774951 -0.852481965354 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 2.958616772283 -2.939051894777 0.235481882282 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 1.104792347441 -1.146021954254 1.221366257042 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 1.673081560642 1.540969038235 0.970954530135 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 4.025827966005 2.262779643317 -0.270895777297 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 5.689123708061 0.513380988181 -1.120387266742 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 -2.356866158014 -0.886175279582 3.380946146221 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 6.534433270535 -3.493811430473 -1.557075733147 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 2.526689102951 -4.940567338488 0.446094028827 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 -1.193573635811 -1.973712022367 2.089220753464 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 -0.081166965334 3.336601552350 1.608273206470 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 4.398827903485 4.280092535485 -0.468578540205 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 7.459761158145 1.045182808493 -2.018545650503 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 0.125626452102 5.300940668713 1.066872223938 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 O15 Shell 15 SP 6 bf 39 - 42 -2.757583677304 2.242115872728 -1.046874788752 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.749111314792 -0.318563644178 -1.140990097359 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151050743799 -1.230548633656 -0.316513800085 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 -1.681125321949 -3.960222695399 2.126620234620 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 -1.638962164224 3.009653671123 2.897427838689 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 337.3167706605 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778410002E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36894 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04619 7 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31985 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04396 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27740 14 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14049 -0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19456 22 1PX -0.00476 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13275 24 1PZ 0.00206 0.05061 -0.02433 0.01930 0.02719 25 7 H 1S 0.05520 0.06381 -0.00560 -0.13605 -0.09490 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29948 -0.30797 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01428 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00425 -0.35200 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04907 0.08985 34 1PY -0.02377 -0.08027 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12347 0.14048 39 15 O 1S 0.40302 0.17223 0.59208 0.15136 0.03340 40 1PX -0.10522 0.01917 -0.04834 -0.06496 0.01665 41 1PY -0.21446 -0.04575 -0.17577 -0.05217 0.01446 42 1PZ 0.01634 0.01604 -0.00722 -0.04666 0.01550 43 16 S 1S 0.62413 -0.03485 0.04119 0.03671 -0.00784 44 1PX -0.15321 0.15557 0.28717 -0.00745 -0.03910 45 1PY 0.12470 0.09535 0.32010 0.08976 0.01915 46 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02966 0.01633 0.02717 -0.00320 -0.00484 49 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 51 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 52 17 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04955 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00387 54 1PY 0.11707 -0.02569 -0.02514 0.01212 0.00986 55 1PZ -0.06832 0.03243 0.05105 -0.00947 -0.00913 56 18 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 57 19 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08744 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09417 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29716 -0.04864 0.12729 6 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 7 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03841 8 1PZ -0.08746 -0.06513 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16263 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03095 0.31807 0.09735 -0.10791 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07646 13 4 C 1S 0.10515 -0.20157 0.22713 0.13987 -0.15582 14 1PX -0.14444 -0.18321 -0.10338 0.08940 -0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06004 16 1PZ 0.06294 0.08342 0.06118 -0.03755 0.06835 17 5 C 1S -0.29641 -0.17196 -0.28256 0.08111 -0.10916 18 1PX -0.14320 0.15737 -0.06829 -0.15535 0.19429 19 1PY 0.05002 -0.02311 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13695 -0.22855 -0.06904 0.10496 24 1PZ -0.01928 -0.06664 -0.03097 0.02953 -0.03903 25 7 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 26 8 H 1S 0.15554 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08051 -0.25495 -0.02143 0.06552 28 10 C 1S -0.32727 0.32720 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 30 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11638 0.20960 33 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06707 -0.24895 0.04957 -0.06185 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 39 15 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30345 40 1PX 0.03125 0.04680 -0.00923 -0.08626 -0.05601 41 1PY 0.03601 0.02007 -0.03591 -0.24659 -0.16209 42 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 43 16 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 44 1PX -0.04398 0.04526 -0.00498 0.07480 0.00701 45 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 46 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 47 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 48 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 50 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 51 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 52 17 O 1S 0.06763 -0.04545 0.00981 -0.41213 -0.29642 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 55 1PZ -0.00957 0.02529 -0.01154 -0.04636 -0.07750 56 18 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15042 57 19 H 1S 0.16105 0.18873 -0.07485 -0.11662 0.17108 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 3 1PY -0.18980 -0.27659 -0.12774 0.00341 -0.10032 4 1PZ -0.14155 0.06505 -0.05647 -0.09730 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06562 7 1PY -0.25011 -0.18298 0.20865 0.02375 -0.07554 8 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27013 -0.03601 -0.01852 0.08694 12 1PZ 0.06405 0.05657 0.06072 -0.23563 0.05459 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 14 1PX -0.11852 -0.18830 0.11582 -0.07691 0.14036 15 1PY 0.14139 -0.20251 -0.13188 -0.00400 -0.14859 16 1PZ 0.05577 0.10834 -0.04903 -0.23941 0.02315 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03361 -0.08445 -0.05738 19 1PY 0.27969 0.06210 0.22376 0.04682 0.00831 20 1PZ 0.00071 -0.12402 -0.01627 -0.08632 0.08612 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00228 -0.13978 0.00299 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 0.02782 24 1PZ 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0.02013 0.07741 -0.01229 44 1PX -0.01563 0.05018 -0.02917 0.20602 -0.31405 45 1PY 0.03578 0.00324 0.01832 -0.30815 -0.12387 46 1PZ -0.10652 0.12519 -0.02459 0.27351 0.02472 47 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 48 1D+1 -0.00110 0.00387 0.00299 -0.01029 -0.02041 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 50 1D+2 -0.00130 0.00340 0.00630 0.03317 0.04815 51 1D-2 0.00734 0.00049 -0.00743 0.03785 -0.02842 52 17 O 1S 0.03601 0.03205 -0.02087 -0.06373 -0.31547 53 1PX -0.04660 -0.01051 0.00253 0.27862 0.38453 54 1PY 0.00607 -0.00707 0.03695 -0.20122 0.17804 55 1PZ -0.05933 0.09076 -0.04090 0.17353 -0.19017 56 18 H 1S -0.07758 -0.20234 -0.17716 -0.01972 0.04168 57 19 H 1S -0.18783 0.15700 0.12322 -0.08737 0.08497 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX 0.20303 -0.22862 -0.12248 -0.10157 0.11270 3 1PY 0.01519 0.07471 0.17685 -0.02859 0.30329 4 1PZ -0.07570 0.13370 0.05221 0.03697 0.10511 5 2 C 1S 0.02206 0.06663 0.00118 0.05271 0.06195 6 1PX -0.19076 0.11508 0.05726 0.08160 -0.08318 7 1PY -0.00747 0.43538 -0.00571 -0.11335 -0.10034 8 1PZ 0.12513 -0.02579 -0.03861 -0.04606 0.21005 9 3 C 1S 0.02188 0.05036 -0.03270 0.02936 -0.03619 10 1PX 0.19948 0.19949 -0.21617 -0.09593 0.00940 11 1PY -0.03161 -0.01129 -0.16553 0.11225 -0.15909 12 1PZ -0.06478 -0.05140 0.09514 0.05436 0.16813 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00670 -0.05852 14 1PX 0.20676 -0.13894 -0.14171 0.08175 0.13449 15 1PY -0.06150 0.03757 0.26098 -0.05183 0.17105 16 1PZ -0.04439 0.09127 0.04450 -0.11529 0.11267 17 5 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 18 1PX -0.15988 0.05981 0.04451 -0.07651 -0.06096 19 1PY 0.09064 0.44765 -0.00641 -0.10647 0.13163 20 1PZ 0.11883 -0.02127 -0.03985 -0.00670 0.19121 21 6 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02149 22 1PX 0.17133 0.28858 -0.16326 0.09456 0.01680 23 1PY -0.10719 -0.03476 -0.10617 0.05681 -0.30623 24 1PZ -0.05840 -0.13634 0.06924 -0.07939 0.14960 25 7 H 1S 0.08128 0.12171 -0.09427 0.22141 0.17232 26 8 H 1S 0.10241 -0.16875 -0.14374 -0.08172 -0.11740 27 9 H 1S 0.05581 -0.28767 -0.01039 0.08340 0.13060 28 10 C 1S -0.04932 0.01752 0.00553 0.03640 -0.03574 29 1PX -0.14356 -0.15052 0.23126 -0.02179 0.04186 30 1PY 0.00271 0.00558 0.08247 0.42861 0.35502 31 1PZ 0.06605 0.12167 -0.08419 0.12046 0.14601 32 11 C 1S -0.02899 -0.02076 -0.01277 -0.02965 -0.03302 33 1PX -0.12107 0.11884 0.16005 0.17488 -0.02598 34 1PY 0.07111 -0.04011 -0.19329 0.42930 -0.11913 35 1PZ 0.10511 -0.05700 -0.09979 -0.26522 0.13857 36 12 H 1S 0.04867 0.29748 -0.00163 -0.11614 0.09890 37 13 H 1S 0.09388 0.19811 -0.12680 0.12679 -0.08606 38 14 H 1S 0.00421 -0.01013 -0.11659 0.35522 -0.13446 39 15 O 1S -0.16457 0.02511 0.01459 -0.00386 0.05784 40 1PX -0.19820 -0.01109 -0.20883 -0.02436 0.17643 41 1PY -0.20193 0.03690 0.17312 0.03479 -0.02625 42 1PZ 0.33170 -0.03084 0.28040 -0.05408 -0.05894 43 16 S 1S -0.08459 -0.01279 -0.09970 -0.00941 0.04064 44 1PX 0.06176 -0.02729 -0.21434 -0.00940 0.10210 45 1PY 0.22062 -0.00728 0.14119 0.03340 -0.15837 46 1PZ 0.34474 0.01223 0.26332 0.04900 -0.03997 47 1D 0 0.02519 0.00339 0.01995 0.01325 -0.00744 48 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00144 49 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 50 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00605 51 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 52 17 O 1S 0.08897 -0.02424 -0.14031 -0.00532 0.01100 53 1PX -0.13372 0.03733 0.13289 0.00409 0.10335 54 1PY 0.13576 0.01142 0.36544 0.06518 -0.26209 55 1PZ 0.40533 0.00894 0.15473 0.07320 -0.04533 56 18 H 1S -0.00233 0.02401 -0.09946 -0.26704 -0.26894 57 19 H 1S 0.11015 -0.09509 -0.11405 -0.27053 0.09131 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10790 -0.27344 -0.08995 0.02537 -0.01669 3 1PY -0.15889 0.04000 0.02176 0.30217 -0.04338 4 1PZ 0.29497 0.12310 -0.25729 0.06157 0.02583 5 2 C 1S 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852409 Mulliken charges: 1 1 C -0.055094 2 C -0.259804 3 C 0.204529 4 C -0.142581 5 C -0.069765 6 C -0.221150 7 H 0.178585 8 H 0.141272 9 H 0.160587 10 C -0.543483 11 C -0.089107 12 H 0.143320 13 H 0.154487 14 H 0.147765 15 O -0.638808 16 S 1.198157 17 O -0.633193 18 H 0.176693 19 H 0.147591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099217 3 C 0.204529 4 C -0.142581 5 C 0.073555 6 C -0.066663 10 C -0.188205 11 C 0.206248 15 O -0.638808 16 S 1.198157 17 O -0.633193 APT charges: 1 1 C 0.118616 2 C -0.407823 3 C 0.488979 4 C -0.430198 5 C 0.039208 6 C -0.439020 7 H 0.186822 8 H 0.172897 9 H 0.183926 10 C -0.885621 11 C 0.039459 12 H 0.161254 13 H 0.201007 14 H 0.185730 15 O -0.536317 16 S 1.399864 17 O -0.835933 18 H 0.227716 19 H 0.129414 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291514 2 C -0.223897 3 C 0.488979 4 C -0.430198 5 C 0.200462 6 C -0.238013 10 C -0.471083 11 C 0.354603 15 O -0.536317 16 S 1.399864 17 O -0.835933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373167706605D+02 E-N=-6.031503317117D+02 KE=-3.430472740543D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903633 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018449 -1.014046 5 O -0.992433 -1.003333 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775897 -0.777238 9 O -0.747680 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621373 12 O -0.613533 -0.578995 13 O -0.593756 -0.609626 14 O -0.561415 -0.453696 15 O -0.544898 -0.420818 16 O -0.540172 -0.425706 17 O -0.531517 -0.525535 18 O -0.518623 -0.427107 19 O -0.513121 -0.530803 20 O -0.496814 -0.469506 21 O -0.481654 -0.445769 22 O -0.457807 -0.442639 23 O -0.443672 -0.332514 24 O -0.436216 -0.436628 25 O -0.427615 -0.277543 26 O -0.401411 -0.384020 27 O -0.380386 -0.366193 28 O -0.343875 -0.288720 29 O -0.312833 -0.335542 30 V -0.038823 -0.289047 31 V -0.013121 -0.178004 32 V 0.022819 -0.163638 33 V 0.030635 -0.238907 34 V 0.040735 -0.195649 35 V 0.088662 -0.205853 36 V 0.100917 -0.068909 37 V 0.138644 -0.214489 38 V 0.140114 -0.210249 39 V 0.156067 -0.225793 40 V 0.165491 -0.197082 41 V 0.179583 -0.216218 42 V 0.185501 -0.207821 43 V 0.189861 -0.214365 44 V 0.203148 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244596 47 V 0.210873 -0.255874 48 V 0.212360 -0.238425 49 V 0.219694 -0.221970 50 V 0.221229 -0.212581 51 V 0.222687 -0.224492 52 V 0.234456 -0.256056 53 V 0.279212 -0.063815 54 V 0.288614 -0.119637 55 V 0.294509 -0.095718 56 V 0.299852 -0.102749 57 V 0.331059 -0.035809 Total kinetic energy from orbitals=-3.430472740543D+01 Exact polarizability: 159.981 11.121 117.253 -17.449 0.062 47.191 Approx polarizability: 127.272 14.941 106.598 -18.806 -1.834 37.928 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 --- -351.8262 -1.4045 -0.4493 -0.1052 0.4002 0.5495 Low frequencies --- 1.3222 66.1131 96.0181 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2731189 37.4159867 41.2715660 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 -- -351.8262 66.1131 96.0181 Red. masses -- 7.2558 7.5122 5.8483 Frc consts -- 0.5292 0.0193 0.0318 IR Inten -- 33.3716 3.0375 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7892 158.3639 218.3127 Red. masses -- 4.9989 13.1316 5.5493 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9392 6.9540 38.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.2885 291.8240 304.0134 Red. masses -- 3.7029 10.5492 10.8830 Frc consts -- 0.1249 0.5293 0.5926 IR Inten -- 8.2980 42.1477 109.5333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0496 419.6494 436.5654 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6271 4.4576 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2773 489.4021 558.2169 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6053 0.5123 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5770 712.7013 747.5170 Red. masses -- 1.4243 1.7233 1.1258 Frc consts -- 0.4201 0.5157 0.3706 IR Inten -- 21.3464 0.7263 7.5461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7915 822.3802 855.4520 Red. masses -- 1.2855 5.2307 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6920 5.3845 28.6867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3327 897.8419 945.4788 Red. masses -- 4.4595 1.5999 1.5382 Frc consts -- 2.0968 0.7599 0.8101 IR Inten -- 84.3533 16.2645 6.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6365 962.5818 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0120 1.4696 3.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5400 1058.0296 1106.3715 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4852 19.8837 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9203 1178.5190 1194.4452 Red. masses -- 1.3701 11.5407 1.0587 Frc consts -- 1.0992 9.4440 0.8900 IR Inten -- 11.9958 266.7733 1.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4447 1301.9195 1322.5796 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1105 23.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6751 1382.1710 1448.0928 Red. masses -- 1.9050 1.9546 6.5204 Frc consts -- 2.0750 2.2001 8.0560 IR Inten -- 7.1999 14.5463 16.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 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 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.6627 1651.0508 1658.7734 Red. masses -- 8.3342 9.6258 9.8552 Frc consts -- 12.1447 15.4600 15.9769 IR Inten -- 140.3722 98.5221 18.0609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2647 2707.7584 2709.9204 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6961 34.7674 63.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8973 2746.8365 2756.4949 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5678 50.1975 71.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2207 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1282 209.5242 111.9431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 897.256682612.322193048.84085 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01140 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76794 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.41 500.77 603.78 628.12 644.97 704.14 803.15 1018.04 1025.42 1075.51 1170.86 1183.22 1230.80 1285.30 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.62 1718.54 1829.32 1873.17 1902.89 1956.27 1988.63 2083.48 2262.71 2375.49 2386.60 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.864 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856227D-44 -44.067411 -101.468963 Total V=0 0.399799D+17 16.601842 38.227154 Vib (Bot) 0.104518D-57 -57.980810 -133.505750 Vib (Bot) 1 0.312115D+01 0.494314 1.138201 Vib (Bot) 2 0.213900D+01 0.330211 0.760339 Vib (Bot) 3 0.190100D+01 0.278982 0.642379 Vib (Bot) 4 0.127723D+01 0.106268 0.244692 Vib (Bot) 5 0.906696D+00 -0.042538 -0.097948 Vib (Bot) 6 0.819698D+00 -0.086346 -0.198819 Vib (Bot) 7 0.654651D+00 -0.183990 -0.423654 Vib (Bot) 8 0.624134D+00 -0.204722 -0.471390 Vib (Bot) 9 0.530765D+00 -0.275098 -0.633435 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871004 Vib (Bot) 11 0.397060D+00 -0.401144 -0.923667 Vib (Bot) 12 0.383082D+00 -0.416709 -0.959507 Vib (Bot) 13 0.338970D+00 -0.469839 -1.081845 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276866 Vib (V=0) 0.488025D+03 2.688442 6.190367 Vib (V=0) 1 0.366094D+01 0.563593 1.297721 Vib (V=0) 2 0.269666D+01 0.430826 0.992015 Vib (V=0) 3 0.246565D+01 0.391932 0.902457 Vib (V=0) 4 0.187161D+01 0.272215 0.626798 Vib (V=0) 5 0.153542D+01 0.186228 0.428805 Vib (V=0) 6 0.146016D+01 0.164400 0.378545 Vib (V=0) 7 0.132375D+01 0.121807 0.280470 Vib (V=0) 8 0.129971D+01 0.113848 0.262145 Vib (V=0) 9 0.122919D+01 0.089617 0.206352 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113848D+01 0.056325 0.129694 Vib (V=0) 12 0.112988D+01 0.053033 0.122113 Vib (V=0) 13 0.110407D+01 0.042997 0.099003 Vib (V=0) 14 0.107253D+01 0.030410 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956942D+06 5.980886 13.771498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001876 0.000002585 -0.000000756 2 6 -0.000002427 0.000000428 0.000001567 3 6 0.000005762 0.000003685 -0.000003415 4 6 0.000010559 -0.000011398 -0.000001782 5 6 -0.000003670 0.000001042 0.000003223 6 6 0.000000944 -0.000003649 -0.000000738 7 1 0.000000510 -0.000000758 -0.000000946 8 1 -0.000000065 0.000000015 -0.000000032 9 1 -0.000000048 0.000000044 -0.000000186 10 6 -0.000009006 0.000003669 -0.000001651 11 6 -0.000020028 0.000001521 -0.000015053 12 1 0.000000066 -0.000000065 0.000000004 13 1 -0.000000087 0.000000005 -0.000000035 14 1 0.000002214 0.000001695 0.000003333 15 8 0.000009477 0.000015385 0.000008130 16 16 0.000002536 -0.000014883 0.000005031 17 8 0.000000590 -0.000000208 0.000000691 18 1 -0.000000395 0.000001182 -0.000000855 19 1 0.000001191 -0.000000296 0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020028 RMS 0.000005577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029415 RMS 0.000006113 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04921 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31120 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96933 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74601 -0.32283 -0.27504 0.21018 0.16790 D30 A29 R7 R6 R9 1 0.16629 -0.15395 0.12899 -0.11372 0.11291 Angle between quadratic step and forces= 98.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010388 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.59244 0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92567 -0.00002 0.00000 0.00035 0.00035 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74756 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A12 2.10298 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00000 0.00000 0.00003 0.00003 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13122 A23 1.67303 -0.00002 0.00000 0.00002 0.00002 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72891 0.00002 0.00000 0.00012 0.00012 1.72903 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43303 0.00000 0.00000 -0.00014 -0.00014 1.43289 A28 2.12827 -0.00003 0.00000 -0.00004 -0.00004 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02977 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13136 0.00000 0.00000 0.00006 0.00006 -0.13130 D13 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D14 3.02249 0.00000 0.00000 -0.00001 -0.00001 3.02249 D15 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D16 0.00420 0.00000 0.00000 -0.00005 -0.00005 0.00415 D17 2.77207 0.00000 0.00000 0.00018 0.00018 2.77225 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49645 0.00000 0.00000 0.00023 0.00023 -0.49622 D20 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 D21 -0.02958 0.00000 0.00000 0.00004 0.00004 -0.02953 D22 3.12318 0.00000 0.00000 0.00003 0.00003 3.12322 D23 -3.03852 0.00000 0.00000 0.00000 0.00000 -3.03852 D24 0.11424 0.00000 0.00000 -0.00001 -0.00001 0.11423 D25 -2.90366 0.00000 0.00000 -0.00014 -0.00014 -2.90380 D26 -1.07890 0.00001 0.00000 0.00002 0.00002 -1.07889 D27 0.39443 0.00000 0.00000 -0.00014 -0.00014 0.39428 D28 0.10162 0.00000 0.00000 -0.00010 -0.00010 0.10151 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88349 0.00000 0.00000 -0.00010 -0.00010 -2.88359 D31 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02043 D32 -3.12317 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98865 0.00000 0.00000 -0.00019 -0.00019 0.98845 D36 -3.13246 0.00000 0.00000 -0.00014 -0.00014 -3.13261 D37 -1.16862 0.00000 0.00000 -0.00018 -0.00018 -1.16881 D38 1.82024 0.00000 0.00000 0.00018 0.00018 1.82041 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy= 2.796195D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4941 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.992 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8314 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1088 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.059 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3447 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.1067 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9408 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7389 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6104 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5928 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1762 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8278 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9258 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4444 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0945 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5453 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3674 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8167 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5989 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8221 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2115 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9447 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6452 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4769 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9573 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:41:22 2018.