Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12044. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Ex tra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -1.04604 0.90742 0.39407 C 0.16669 0.77711 1.22659 C 0.54642 -0.43476 1.74547 C 0.08094 -1.64813 1.14964 C -0.73896 -1.5694 0.05238 C -1.56096 -0.35776 -0.19594 H 0.59256 1.70439 1.6146 H 1.29467 -0.49686 2.53807 H 0.49437 -2.5951 1.48408 H -0.95873 -2.44698 -0.55791 C -2.70351 -0.44193 -0.89255 C -1.63511 2.09895 0.20911 H -1.27085 3.0166 0.64527 H -2.52828 2.23946 -0.38072 H -3.06976 -1.36227 -1.32469 H -3.35408 0.40074 -1.07872 S 1.41098 0.36671 -0.78421 O 2.76384 0.52767 -0.36955 O 0.68212 -0.81722 -1.19611 Add virtual bond connecting atoms O19 and C5 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4767 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4879 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.342 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3719 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4297 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.372 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.0357 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3408 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4241 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.45 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.6392 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.0994 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 123.2575 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2309 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.4728 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.5259 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1303 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.9661 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.5177 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6308 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.192 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 121.5873 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7519 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.4292 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 95.4236 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 116.8163 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 88.9906 calculate D2E/DX2 analytically ! ! A18 A(10,5,19) 95.4367 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.8417 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 123.6615 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.4858 calculate D2E/DX2 analytically ! ! A22 A(6,11,15) 123.3669 calculate D2E/DX2 analytically ! ! A23 A(6,11,16) 123.6083 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0247 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.4378 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.6448 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9137 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.7302 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 118.5789 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.8129 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 176.2702 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 160.4873 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -4.4296 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -3.9812 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 174.8128 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 176.7355 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,11) -4.4705 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.2462 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) 179.245 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -0.0007 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 21.5838 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -165.6528 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -174.1051 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -1.3417 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.4231 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 171.7594 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -172.5157 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.1795 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -24.2865 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 167.5329 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 67.7708 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,6) 164.594 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,10) -3.5866 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,19) -103.3486 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 25.5168 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -153.3184 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) -165.7768 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,11) 15.388 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,1) -70.1946 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,11) 110.9702 calculate D2E/DX2 analytically ! ! D33 D(4,5,19,17) -53.0171 calculate D2E/DX2 analytically ! ! D34 D(6,5,19,17) 67.7819 calculate D2E/DX2 analytically ! ! D35 D(10,5,19,17) -175.374 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,15) 179.5772 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,16) -0.5458 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,15) -1.6824 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,16) 178.1947 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) 108.7786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.046039 0.907424 0.394065 2 6 0 0.166687 0.777105 1.226593 3 6 0 0.546415 -0.434759 1.745469 4 6 0 0.080940 -1.648132 1.149635 5 6 0 -0.738962 -1.569395 0.052378 6 6 0 -1.560962 -0.357758 -0.195940 7 1 0 0.592561 1.704390 1.614599 8 1 0 1.294672 -0.496856 2.538074 9 1 0 0.494368 -2.595102 1.484079 10 1 0 -0.958734 -2.446975 -0.557905 11 6 0 -2.703507 -0.441925 -0.892547 12 6 0 -1.635107 2.098945 0.209109 13 1 0 -1.270847 3.016602 0.645274 14 1 0 -2.528281 2.239458 -0.380723 15 1 0 -3.069757 -1.362268 -1.324690 16 1 0 -3.354076 0.400738 -1.078715 17 16 0 1.410979 0.366711 -0.784206 18 8 0 2.763837 0.527672 -0.369553 19 8 0 0.682118 -0.817222 -1.196105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476750 0.000000 3 C 2.482671 1.371875 0.000000 4 C 2.893412 2.427972 1.429671 0.000000 5 C 2.519063 2.775796 2.409595 1.372010 0.000000 6 C 1.487930 2.509240 2.866363 2.484246 1.485062 7 H 2.193141 1.091684 2.143645 3.423062 3.864085 8 H 3.470980 2.148327 1.091773 2.174016 3.385955 9 H 3.978526 3.397860 2.176721 1.086061 2.150104 10 H 3.487960 3.853011 3.408815 2.152850 1.091280 11 C 2.494657 3.770252 4.185830 3.657675 2.454284 12 C 1.341988 2.455401 3.679551 4.227291 3.779465 13 H 2.135949 2.723928 4.052748 4.882771 4.654653 14 H 2.138142 3.461906 4.596290 4.925788 4.230437 15 H 3.493001 4.643332 4.833513 4.016328 2.715110 16 H 2.784393 4.225147 4.887525 4.578509 3.464046 17 S 2.778062 2.400000 2.790892 3.093273 3.011748 18 O 3.904162 3.058609 3.211939 3.773591 4.104305 19 O 2.913687 2.945677 2.969436 2.560141 2.035668 6 7 8 9 10 6 C 0.000000 7 H 3.488290 0.000000 8 H 3.955860 2.488222 0.000000 9 H 3.471679 4.302593 2.480731 0.000000 10 H 2.204206 4.935597 4.297195 2.510607 0.000000 11 C 1.340804 4.664388 5.268549 4.528899 2.678888 12 C 2.490974 2.663378 4.554763 5.309830 4.659526 13 H 3.489715 2.476647 4.744362 5.942289 5.603189 14 H 2.777658 3.742628 5.533693 5.998905 4.945455 15 H 2.135317 5.608599 5.892209 4.702345 2.494187 16 H 2.137724 4.952716 5.957994 5.509400 3.757443 17 S 3.115019 2.865913 3.434650 3.841566 3.685591 18 O 4.417920 3.167959 3.415025 4.282308 4.768809 19 O 2.498569 3.777116 3.797624 3.221722 2.399123 11 12 13 14 15 11 C 0.000000 12 C 2.968357 0.000000 13 H 4.047075 1.079361 0.000000 14 H 2.735413 1.079539 1.799378 0.000000 15 H 1.080702 4.048550 5.127508 3.762539 0.000000 16 H 1.080731 2.738111 3.762277 2.133078 1.802646 17 S 4.194595 3.642245 4.032062 4.380382 4.833062 18 O 5.577230 4.706852 4.848022 5.562090 6.206044 19 O 3.419861 3.980978 4.680059 4.507194 3.793438 16 17 18 19 16 H 0.000000 17 S 4.774269 0.000000 18 O 6.160185 1.424103 0.000000 19 O 4.217590 1.450033 2.612562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046039 0.907424 0.394065 2 6 0 0.166687 0.777105 1.226593 3 6 0 0.546415 -0.434759 1.745469 4 6 0 0.080940 -1.648132 1.149635 5 6 0 -0.738962 -1.569395 0.052378 6 6 0 -1.560962 -0.357758 -0.195940 7 1 0 0.592561 1.704390 1.614599 8 1 0 1.294672 -0.496856 2.538074 9 1 0 0.494368 -2.595102 1.484079 10 1 0 -0.958734 -2.446975 -0.557905 11 6 0 -2.703507 -0.441925 -0.892547 12 6 0 -1.635107 2.098945 0.209109 13 1 0 -1.270847 3.016602 0.645274 14 1 0 -2.528281 2.239458 -0.380723 15 1 0 -3.069757 -1.362268 -1.324690 16 1 0 -3.354076 0.400738 -1.078715 17 16 0 1.410979 0.366711 -0.784206 18 8 0 2.763837 0.527672 -0.369553 19 8 0 0.682118 -0.817222 -1.196105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224931 0.9349948 0.8589964 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.976727029579 1.714783232740 0.744674821185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.314992955247 1.468515739206 2.317924739144 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 1.032574606808 -0.821575416773 3.298458276071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.152954061335 -3.114517978788 2.172495195409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.396436156705 -2.965726427272 0.098979968017 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 -2.949790764561 -0.676064139337 -0.370273045848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.119778391583 3.220830340251 3.051149817060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.446575399812 -0.938921909273 4.796264657627 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 0.934219543341 -4.904032028127 2.804502762196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.811745246386 -4.624112237384 -1.054287765538 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 C11 Shell 11 SP 6 bf 29 - 32 -5.108887928049 -0.835116460976 -1.686669498099 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 C12 Shell 12 SP 6 bf 33 - 36 -3.089903954388 3.966431737231 0.395158634551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.401552106177 5.700552068970 1.219391033301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -4.777758171699 4.231963026864 -0.719462309861 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 H15 Shell 15 S 6 bf 39 - 39 -5.801000331871 -2.574312596659 -2.503301418343 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 H16 Shell 16 S 6 bf 40 - 40 -6.338284978468 0.757285978125 -2.038476032807 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 S17 Shell 17 SPD 6 bf 41 - 49 2.666363971992 0.692983191883 -1.481934679137 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 O18 Shell 18 SP 6 bf 50 - 53 5.222895124993 0.997155094719 -0.698354068957 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 O19 Shell 19 SP 6 bf 54 - 57 1.289016025925 -1.544325773353 -2.260310983546 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8201941232 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) = 0.498810042302E-02 A.U. after 20 cycles NFock= 19 Conv=0.72D-08 -V/T= 1.0001 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=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.65D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.39D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.02D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.39D-09 Max=4.07D-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 -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 Alpha occ. eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74445 -0.72016 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60056 -0.58208 -0.54563 Alpha occ. eigenvalues -- -0.54287 -0.52867 -0.52405 -0.51332 -0.49301 Alpha occ. eigenvalues -- -0.47585 -0.45541 -0.44225 -0.43632 -0.42845 Alpha occ. eigenvalues -- -0.40424 -0.37876 -0.34833 -0.31700 Alpha virt. eigenvalues -- -0.03215 -0.01426 0.01563 0.02690 0.04577 Alpha virt. eigenvalues -- 0.08293 0.10094 0.13397 0.13540 0.14938 Alpha virt. eigenvalues -- 0.16325 0.17523 0.18807 0.19477 0.20398 Alpha virt. eigenvalues -- 0.20960 0.21145 0.21311 0.21717 0.22106 Alpha virt. eigenvalues -- 0.22237 0.22681 0.23413 0.28075 0.29050 Alpha virt. eigenvalues -- 0.29553 0.30180 0.33261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 1 1 C 1S 0.07723 -0.29550 -0.24159 -0.29893 -0.32223 2 1PX 0.02996 -0.02290 -0.00221 0.13814 -0.06357 3 1PY -0.02182 0.06151 0.02798 -0.07227 -0.17678 4 1PZ 0.00232 -0.00017 -0.01156 0.09016 -0.07530 5 2 C 1S 0.11507 -0.25533 -0.21895 0.14446 -0.35290 6 1PX 0.01314 0.05325 0.03380 0.09515 0.04767 7 1PY -0.03754 0.08073 0.05135 -0.14185 -0.03241 8 1PZ -0.03112 0.02987 0.00804 0.08180 0.01459 9 3 C 1S 0.10497 -0.25100 -0.20857 0.38353 -0.13926 10 1PX -0.00814 0.06234 0.04402 -0.02510 0.00190 11 1PY 0.01430 -0.00783 -0.01734 -0.03510 -0.13628 12 1PZ -0.04609 0.07886 0.04925 -0.05386 0.00181 13 4 C 1S 0.08003 -0.25455 -0.18352 0.34897 0.17333 14 1PX 0.00233 0.03395 0.02656 0.02293 -0.07997 15 1PY 0.03894 -0.08776 -0.06130 0.08287 -0.04512 16 1PZ -0.01814 0.05154 0.01664 0.00784 -0.10132 17 5 C 1S 0.06863 -0.28489 -0.18543 0.11281 0.37759 18 1PX 0.02320 -0.02028 0.01635 0.12483 -0.04541 19 1PY 0.03100 -0.08464 -0.04290 -0.04639 0.01515 20 1PZ 0.01400 -0.04285 -0.05083 0.11649 -0.00324 21 6 C 1S 0.06033 -0.30564 -0.23342 -0.31593 0.29786 22 1PX 0.03024 -0.05661 -0.00921 0.13205 -0.07036 23 1PY 0.00386 -0.00440 -0.01085 -0.09814 -0.18486 24 1PZ 0.01217 -0.03296 -0.02894 0.06948 -0.07717 25 7 H 1S 0.03758 -0.07219 -0.07592 0.03695 -0.16448 26 8 H 1S 0.03115 -0.06961 -0.06543 0.14713 -0.05825 27 9 H 1S 0.02092 -0.07093 -0.05357 0.12984 0.06879 28 10 H 1S 0.01616 -0.08866 -0.05763 0.02315 0.17297 29 11 C 1S 0.01333 -0.13596 -0.12763 -0.34362 0.30762 30 1PX 0.01180 -0.07025 -0.05365 -0.08632 0.08913 31 1PY 0.00138 -0.00651 -0.00765 -0.04048 -0.04754 32 1PZ 0.00612 -0.04263 -0.03818 -0.05744 0.04397 33 12 C 1S 0.02152 -0.12899 -0.12882 -0.32341 -0.32718 34 1PX 0.01119 -0.03287 -0.02667 -0.01959 -0.08101 35 1PY -0.01499 0.07220 0.06214 0.10608 0.07140 36 1PZ 0.00226 -0.00792 -0.01037 0.00803 -0.04167 37 13 H 1S 0.00771 -0.04128 -0.04392 -0.10869 -0.14525 38 14 H 1S 0.00560 -0.04539 -0.04684 -0.14419 -0.10006 39 15 H 1S 0.00373 -0.04496 -0.04261 -0.11773 0.14023 40 16 H 1S 0.00409 -0.04690 -0.04728 -0.15071 0.09055 41 17 S 1S 0.61922 0.07357 0.08298 -0.03422 -0.01687 42 1PX 0.12599 0.29266 -0.24719 -0.00457 0.04411 43 1PY -0.17107 0.11834 -0.22722 0.00731 -0.01665 44 1PZ 0.03814 0.04767 -0.15243 0.03943 -0.02283 45 1D 0 -0.04732 -0.01004 -0.00971 0.00640 -0.00594 46 1D+1 0.04651 0.02255 0.00006 -0.00642 0.00538 47 1D-1 0.02767 -0.00473 0.02438 -0.00581 -0.00340 48 1D+2 0.03515 0.04722 -0.05343 -0.00200 0.00609 49 1D-2 0.05895 -0.00910 0.03689 -0.00562 0.00322 50 18 O 1S 0.45801 0.43488 -0.36788 -0.02710 0.06424 51 1PX -0.24658 -0.14242 0.09753 0.00862 -0.00679 52 1PY -0.05827 -0.00890 -0.01389 0.00127 -0.00631 53 1PZ -0.07333 -0.05266 0.01596 0.01344 -0.01214 54 19 O 1S 0.40532 -0.29283 0.55869 -0.05266 0.02773 55 1PX 0.13291 0.01586 0.10359 -0.01477 -0.03232 56 1PY 0.17560 -0.06271 0.15733 -0.02953 -0.02760 57 1PZ 0.08753 -0.05901 0.02678 0.02197 0.01914 6 7 8 9 10 O O O O O Eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74445 -0.72016 1 1 C 1S -0.13829 -0.14509 -0.22392 0.00183 -0.20100 2 1PX 0.08121 -0.17733 0.12958 0.08353 -0.14628 3 1PY -0.15197 0.19298 0.24723 0.03326 -0.01010 4 1PZ 0.03653 -0.06898 0.13385 0.01876 -0.11509 5 2 C 1S 0.27714 -0.23298 0.27682 0.03193 -0.13613 6 1PX 0.11181 0.09114 0.11362 -0.00375 0.18539 7 1PY -0.10436 -0.07165 0.14682 0.07707 -0.15247 8 1PZ 0.10361 0.09406 0.10350 -0.11171 0.12515 9 3 C 1S 0.28430 0.28453 -0.07181 -0.14090 0.20124 10 1PX 0.03708 0.06169 0.02299 -0.02181 0.10677 11 1PY 0.19045 -0.21908 0.22775 -0.03903 0.08625 12 1PZ 0.02907 0.06108 0.00787 -0.07521 0.08706 13 4 C 1S -0.27440 0.30404 -0.09982 0.11653 -0.23343 14 1PX 0.10069 0.14163 -0.10230 -0.02585 -0.01087 15 1PY 0.11282 0.01316 -0.10014 -0.08244 0.14827 16 1PZ 0.14793 0.15957 -0.15861 -0.03632 0.01466 17 5 C 1S -0.32280 -0.19339 0.26491 -0.00294 0.13060 18 1PX -0.10837 0.09725 -0.01934 0.03548 -0.18452 19 1PY 0.08236 -0.09093 -0.18045 -0.07429 0.12194 20 1PZ -0.09880 0.09020 -0.09466 0.10876 -0.14357 21 6 C 1S 0.12519 -0.15693 -0.22850 -0.09262 0.18942 22 1PX -0.17957 -0.21398 -0.07395 -0.04886 0.08555 23 1PY 0.01598 0.05720 -0.27607 0.01049 -0.16624 24 1PZ -0.10687 -0.10596 -0.11656 -0.01485 -0.00135 25 7 H 1S 0.11834 -0.09785 0.24770 0.03009 -0.06928 26 8 H 1S 0.14549 0.18451 -0.02748 -0.10488 0.17149 27 9 H 1S -0.13130 0.18876 -0.04559 0.08240 -0.18458 28 10 H 1S -0.13806 -0.08209 0.24247 -0.00946 0.06927 29 11 C 1S 0.36405 0.27126 0.17249 0.10942 -0.22677 30 1PX 0.02359 -0.08267 -0.10620 -0.07685 0.19109 31 1PY -0.00157 0.04289 -0.12145 -0.00428 -0.04470 32 1PZ 0.01352 -0.03694 -0.09431 -0.04183 0.09649 33 12 C 1S -0.32558 0.31707 0.18270 -0.04671 0.23953 34 1PX -0.02425 -0.07461 0.01685 0.03588 -0.13472 35 1PY 0.02514 0.05416 0.18001 -0.00150 0.16899 36 1PZ -0.00920 -0.03601 0.04489 0.00852 -0.06711 37 13 H 1S -0.14454 0.15050 0.18966 -0.01442 0.15952 38 14 H 1S -0.12861 0.20322 0.08427 -0.03815 0.20602 39 15 H 1S 0.16026 0.12881 0.18484 0.07950 -0.14975 40 16 H 1S 0.15239 0.18328 0.07965 0.07951 -0.19732 41 17 S 1S 0.02602 -0.02629 -0.04246 0.48475 0.18278 42 1PX -0.02693 0.03341 0.00177 -0.06364 -0.00553 43 1PY 0.00434 -0.04117 0.01239 0.04886 0.00946 44 1PZ 0.02112 -0.04120 0.03685 0.00801 -0.00177 45 1D 0 0.00687 -0.00151 0.00301 0.00803 0.00267 46 1D+1 -0.00255 0.00527 -0.00224 -0.00838 0.00105 47 1D-1 0.00335 0.00387 -0.00123 -0.00071 -0.00428 48 1D+2 -0.00508 -0.00803 -0.00085 -0.00981 0.00159 49 1D-2 -0.00107 0.00290 -0.00269 -0.00558 0.00053 50 18 O 1S -0.05861 0.00121 0.02890 -0.47129 -0.18690 51 1PX -0.00359 0.01016 0.01050 -0.23881 -0.10948 52 1PY 0.00193 -0.01110 0.00769 -0.01619 -0.01440 53 1PZ 0.01083 -0.00938 0.01955 -0.06290 -0.03049 54 19 O 1S -0.02884 0.03822 0.08869 -0.47564 -0.17415 55 1PX 0.02790 0.06361 -0.04664 0.14925 0.01341 56 1PY 0.03645 0.00249 -0.07240 0.23794 0.09107 57 1PZ -0.02479 -0.03030 0.01046 0.07626 0.03639 11 12 13 14 15 O O O O O Eigenvalues -- -0.63460 -0.61016 -0.60056 -0.58208 -0.54563 1 1 C 1S -0.10050 -0.00113 -0.20653 -0.04138 0.00523 2 1PX 0.05681 -0.22464 0.03942 0.12693 -0.00555 3 1PY -0.14075 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.46342 52 1PY 0.00000 1.65926 53 1PZ 0.00000 0.00000 1.61922 54 19 O 1S 0.00000 0.00000 0.00000 1.88467 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56124 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.58180 57 1PZ 0.00000 1.58778 Gross orbital populations: 1 1 1 C 1S 1.08673 2 1PX 0.93633 3 1PY 0.94741 4 1PZ 0.94115 5 2 C 1S 1.11971 6 1PX 1.05047 7 1PY 1.06614 8 1PZ 1.07411 9 3 C 1S 1.11137 10 1PX 0.98427 11 1PY 0.95892 12 1PZ 0.97156 13 4 C 1S 1.10451 14 1PX 1.10086 15 1PY 1.06052 16 1PZ 1.05019 17 5 C 1S 1.12414 18 1PX 0.88472 19 1PY 1.00401 20 1PZ 0.92118 21 6 C 1S 1.09763 22 1PX 0.96274 23 1PY 0.96345 24 1PZ 0.96707 25 7 H 1S 0.83162 26 8 H 1S 0.85242 27 9 H 1S 0.83195 28 10 H 1S 0.85275 29 11 C 1S 1.12364 30 1PX 1.03880 31 1PY 1.14856 32 1PZ 1.02427 33 12 C 1S 1.12152 34 1PX 1.11058 35 1PY 1.06197 36 1PZ 1.10022 37 13 H 1S 0.83951 38 14 H 1S 0.83823 39 15 H 1S 0.84150 40 16 H 1S 0.84088 41 17 S 1S 1.88351 42 1PX 0.79288 43 1PY 0.86591 44 1PZ 0.79618 45 1D 0 0.06051 46 1D+1 0.09618 47 1D-1 0.04440 48 1D+2 0.10854 49 1D-2 0.17256 50 18 O 1S 1.87431 51 1PX 1.46342 52 1PY 1.65926 53 1PZ 1.61922 54 19 O 1S 1.88467 55 1PX 1.56124 56 1PY 1.58180 57 1PZ 1.58778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.911616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.026110 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.316077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.934053 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990900 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831622 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852423 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852746 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335287 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.394292 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841497 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840884 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820666 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616211 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615493 Mulliken charges: 1 1 C 0.088384 2 C -0.310436 3 C -0.026110 4 C -0.316077 5 C 0.065947 6 C 0.009100 7 H 0.168378 8 H 0.147577 9 H 0.168049 10 H 0.147254 11 C -0.335287 12 C -0.394292 13 H 0.160490 14 H 0.161774 15 H 0.158503 16 H 0.159116 17 S 1.179334 18 O -0.616211 19 O -0.615493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088384 2 C -0.142059 3 C 0.121467 4 C -0.148028 5 C 0.213201 6 C 0.009100 11 C -0.017668 12 C -0.072028 17 S 1.179334 18 O -0.616211 19 O -0.615493 APT charges: 1 1 C 0.088384 2 C -0.310436 3 C -0.026110 4 C -0.316077 5 C 0.065947 6 C 0.009100 7 H 0.168378 8 H 0.147577 9 H 0.168049 10 H 0.147254 11 C -0.335287 12 C -0.394292 13 H 0.160490 14 H 0.161774 15 H 0.158503 16 H 0.159116 17 S 1.179334 18 O -0.616211 19 O -0.615493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088384 2 C -0.142059 3 C 0.121467 4 C -0.148028 5 C 0.213201 6 C 0.009100 11 C -0.017668 12 C -0.072028 17 S 1.179334 18 O -0.616211 19 O -0.615493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1478 Y= 0.4507 Z= 0.0855 Tot= 2.1962 N-N= 3.468201941232D+02 E-N=-6.218824028115D+02 KE=-3.449663485854D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175193 -0.920787 2 O -1.109582 -1.022152 3 O -1.079335 -0.942686 4 O -1.017652 -1.024157 5 O -0.994399 -1.005133 6 O -0.903618 -0.911636 7 O -0.846860 -0.860872 8 O -0.772860 -0.776071 9 O -0.744451 -0.632240 10 O -0.720161 -0.714853 11 O -0.634604 -0.628461 12 O -0.610162 -0.580584 13 O -0.600557 -0.611881 14 O -0.582080 -0.481955 15 O -0.545634 -0.389685 16 O -0.542873 -0.450792 17 O -0.528667 -0.524734 18 O -0.524047 -0.445185 19 O -0.513322 -0.527158 20 O -0.493011 -0.481469 21 O -0.475847 -0.395835 22 O -0.455409 -0.442513 23 O -0.442254 -0.361020 24 O -0.436321 -0.380537 25 O -0.428451 -0.358140 26 O -0.404243 -0.395988 27 O -0.378760 -0.364994 28 O -0.348333 -0.269185 29 O -0.317001 -0.347614 30 V -0.032152 -0.303113 31 V -0.014256 -0.150012 32 V 0.015633 -0.144329 33 V 0.026901 -0.276649 34 V 0.045769 -0.213011 35 V 0.082926 -0.219961 36 V 0.100945 -0.058080 37 V 0.133973 -0.220734 38 V 0.135400 -0.222511 39 V 0.149381 -0.240250 40 V 0.163248 -0.190097 41 V 0.175231 -0.210737 42 V 0.188070 -0.233224 43 V 0.194766 -0.214995 44 V 0.203977 -0.190243 45 V 0.209600 -0.235765 46 V 0.211455 -0.245540 47 V 0.213109 -0.230937 48 V 0.217175 -0.230906 49 V 0.221063 -0.236128 50 V 0.222367 -0.240376 51 V 0.226812 -0.244223 52 V 0.234133 -0.246705 53 V 0.280753 -0.066646 54 V 0.290503 -0.126386 55 V 0.295527 -0.102145 56 V 0.301797 -0.108639 57 V 0.332606 -0.044166 Total kinetic energy from orbitals=-3.449663485854D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.043 12.824 96.911 28.464 3.850 63.012 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 -0.000008453 -0.000006513 0.000003836 2 6 -0.002315675 0.000755072 0.003771333 3 6 0.000002363 0.000046913 0.000009281 4 6 -0.000001427 -0.000021175 0.000004211 5 6 -0.006618666 -0.003502383 0.005786261 6 6 0.000001869 0.000004239 -0.000004696 7 1 -0.000003635 -0.000011243 0.000000243 8 1 -0.000005998 -0.000002987 -0.000004999 9 1 0.000003548 0.000002737 0.000002779 10 1 -0.000002253 0.000001097 0.000007336 11 6 -0.000000258 0.000002056 0.000004379 12 6 0.000002289 -0.000000513 0.000013020 13 1 0.000000013 -0.000002058 -0.000005328 14 1 0.000000579 0.000001158 -0.000004530 15 1 -0.000001281 -0.000000373 -0.000000140 16 1 0.000000544 -0.000000792 -0.000001927 17 16 0.002310982 -0.000755708 -0.003776969 18 8 0.000018468 -0.000004581 0.000005661 19 8 0.006616990 0.003495054 -0.005809751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618666 RMS 0.001963009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013132012 RMS 0.002295810 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01955 0.00184 0.00706 0.01054 0.01165 Eigenvalues --- 0.01704 0.01823 0.01937 0.01984 0.02084 Eigenvalues --- 0.02345 0.02852 0.03847 0.04398 0.04475 Eigenvalues --- 0.04583 0.06744 0.07850 0.08528 0.08563 Eigenvalues --- 0.08689 0.10183 0.10509 0.10691 0.10804 Eigenvalues --- 0.10963 0.13797 0.13925 0.14873 0.15533 Eigenvalues --- 0.17903 0.18939 0.25999 0.26323 0.26851 Eigenvalues --- 0.26931 0.27260 0.27933 0.27945 0.28090 Eigenvalues --- 0.31063 0.36999 0.37836 0.39114 0.45908 Eigenvalues --- 0.49652 0.57284 0.60520 0.72624 0.75569 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 D27 1 0.76557 -0.21969 0.21599 0.20437 -0.19207 D3 D14 D24 D28 R19 1 0.17972 -0.17923 0.16233 -0.15736 -0.13042 RFO step: Lambda0=4.969309634D-03 Lambda=-1.36529222D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.05951309 RMS(Int)= 0.00763142 Iteration 2 RMS(Cart)= 0.01158476 RMS(Int)= 0.00092287 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.00092284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79065 0.00025 0.00000 0.00198 0.00218 2.79284 R2 2.81178 0.00069 0.00000 0.00018 0.00011 2.81189 R3 2.53599 0.00000 0.00000 -0.00152 -0.00152 2.53447 R4 2.59247 0.00006 0.00000 0.03277 0.03298 2.62544 R5 2.06298 -0.00001 0.00000 -0.00036 -0.00036 2.06262 R6 2.70169 0.00073 0.00000 -0.03823 -0.03816 2.66353 R7 2.06315 -0.00001 0.00000 0.00078 0.00078 2.06393 R8 2.59272 0.00065 0.00000 0.03539 0.03526 2.62798 R9 2.05236 0.00000 0.00000 -0.00169 -0.00169 2.05067 R10 2.80636 0.00049 0.00000 0.00985 0.00958 2.81594 R11 2.06222 0.00000 0.00000 0.00003 0.00003 2.06225 R12 3.84685 0.01313 0.00000 -0.26781 -0.26781 3.57905 R13 2.53375 0.00000 0.00000 -0.00235 -0.00235 2.53140 R14 2.04223 0.00000 0.00000 0.00021 0.00021 2.04244 R15 2.04229 0.00000 0.00000 0.00100 0.00100 2.04329 R16 2.03970 0.00000 0.00000 -0.00027 -0.00027 2.03943 R17 2.04003 0.00000 0.00000 -0.00064 -0.00064 2.03939 R18 2.69117 0.00002 0.00000 0.01195 0.01195 2.70311 R19 2.74017 -0.00052 0.00000 0.04445 0.04445 2.78461 A1 2.01829 0.00028 0.00000 -0.01059 -0.01242 2.00586 A2 2.11358 -0.00015 0.00000 0.00848 0.00939 2.12297 A3 2.15125 -0.00014 0.00000 0.00218 0.00308 2.15433 A4 2.11588 -0.00056 0.00000 -0.02102 -0.02500 2.09088 A5 2.03283 0.00031 0.00000 0.00148 -0.00052 2.03232 A6 2.10357 0.00036 0.00000 -0.01040 -0.01200 2.09157 A7 2.09667 0.00029 0.00000 -0.00678 -0.00879 2.08788 A8 2.11126 -0.00005 0.00000 -0.01147 -0.01056 2.10070 A9 2.06852 -0.00014 0.00000 0.01588 0.01674 2.08526 A10 2.07050 0.00093 0.00000 -0.01293 -0.01527 2.05523 A11 2.08029 -0.00015 0.00000 0.01986 0.02091 2.10120 A12 2.12210 -0.00061 0.00000 -0.00970 -0.00863 2.11346 A13 2.10752 -0.00162 0.00000 -0.02815 -0.03228 2.07524 A14 2.11934 0.00070 0.00000 -0.00162 -0.00243 2.11690 A15 1.66546 0.00304 0.00000 0.05668 0.05764 1.72309 A16 2.03883 0.00061 0.00000 0.01002 0.00920 2.04803 A17 1.55318 0.00277 0.00000 0.04457 0.04564 1.59882 A18 1.66569 -0.00439 0.00000 -0.00389 -0.00431 1.66137 A19 2.02182 0.00081 0.00000 -0.01142 -0.01366 2.00816 A20 2.15830 -0.00046 0.00000 0.00850 0.00961 2.16791 A21 2.10287 -0.00037 0.00000 0.00298 0.00410 2.10697 A22 2.15316 0.00000 0.00000 0.00185 0.00185 2.15500 A23 2.15737 0.00000 0.00000 -0.00212 -0.00212 2.15525 A24 1.97265 0.00000 0.00000 0.00027 0.00027 1.97293 A25 2.15440 0.00000 0.00000 -0.00058 -0.00058 2.15381 A26 2.15801 0.00000 0.00000 0.00051 0.00051 2.15852 A27 1.97072 0.00000 0.00000 0.00007 0.00007 1.97078 A28 2.28167 -0.00002 0.00000 -0.04359 -0.04359 2.23808 A29 2.06959 0.01220 0.00000 0.02781 0.02781 2.09740 D1 -0.32835 0.00100 0.00000 -0.11913 -0.11847 -0.44682 D2 3.07650 0.00050 0.00000 0.00718 0.00758 3.08407 D3 2.80103 0.00022 0.00000 -0.11322 -0.11275 2.68828 D4 -0.07731 -0.00028 0.00000 0.01309 0.01330 -0.06402 D5 -0.06948 -0.00084 0.00000 -0.00862 -0.00848 -0.07796 D6 3.05106 -0.00170 0.00000 -0.00522 -0.00532 3.04574 D7 3.08462 -0.00004 0.00000 -0.01472 -0.01436 3.07026 D8 -0.07803 -0.00090 0.00000 -0.01131 -0.01120 -0.08922 D9 -0.00001 0.00042 0.00000 -0.00682 -0.00674 -0.00675 D10 -3.12844 0.00041 0.00000 -0.00599 -0.00591 -3.13434 D11 3.12842 -0.00042 0.00000 -0.00054 -0.00063 3.12779 D12 -0.00001 -0.00042 0.00000 0.00029 0.00020 0.00019 D13 0.37671 -0.00091 0.00000 0.12840 0.12796 0.50467 D14 -2.89119 0.00003 0.00000 0.10740 0.10705 -2.78413 D15 -3.03871 -0.00040 0.00000 -0.00132 -0.00077 -3.03947 D16 -0.02342 0.00054 0.00000 -0.02231 -0.02168 -0.04509 D17 0.00739 0.00062 0.00000 0.00322 0.00330 0.01068 D18 2.99777 0.00179 0.00000 -0.01784 -0.01803 2.97973 D19 -3.01097 -0.00030 0.00000 0.02562 0.02596 -2.98501 D20 -0.02059 0.00086 0.00000 0.00456 0.00463 -0.01596 D21 -0.42388 -0.00012 0.00000 -0.13507 -0.13417 -0.55804 D22 2.92400 0.00161 0.00000 -0.02117 -0.02134 2.90266 D23 1.18282 0.00475 0.00000 -0.05229 -0.05269 1.13013 D24 2.87271 -0.00135 0.00000 -0.11615 -0.11534 2.75737 D25 -0.06260 0.00037 0.00000 -0.00224 -0.00251 -0.06511 D26 -1.80377 0.00352 0.00000 -0.03336 -0.03387 -1.83764 D27 0.44535 0.00020 0.00000 0.13475 0.13391 0.57926 D28 -2.67591 0.00103 0.00000 0.13138 0.13079 -2.54512 D29 -2.89335 -0.00142 0.00000 0.02484 0.02442 -2.86893 D30 0.26857 -0.00059 0.00000 0.02147 0.02130 0.28987 D31 -1.22513 -0.00492 0.00000 0.04336 0.04362 -1.18151 D32 1.93680 -0.00409 0.00000 0.03999 0.04050 1.97729 D33 -0.92532 0.00090 0.00000 0.05146 0.05137 -0.87395 D34 1.18302 -0.00035 0.00000 0.02967 0.02990 1.21292 D35 -3.06085 0.00041 0.00000 0.04398 0.04383 -3.01702 D36 3.13421 0.00044 0.00000 -0.00146 -0.00133 3.13289 D37 -0.00953 0.00044 0.00000 -0.00385 -0.00372 -0.01324 D38 -0.02936 -0.00044 0.00000 0.00194 0.00180 -0.02756 D39 3.11008 -0.00044 0.00000 -0.00045 -0.00058 3.10950 D40 1.89854 0.00000 0.00000 -0.06333 -0.06333 1.83522 Item Value Threshold Converged? Maximum Force 0.013132 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.207052 0.001800 NO RMS Displacement 0.062223 0.001200 NO Predicted change in Energy= 2.275928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038433 0.920948 0.365456 2 6 0 0.212102 0.786524 1.141532 3 6 0 0.532028 -0.430685 1.729981 4 6 0 0.075940 -1.628926 1.144460 5 6 0 -0.675125 -1.534791 -0.022157 6 6 0 -1.552613 -0.346766 -0.219891 7 1 0 0.641395 1.709578 1.535279 8 1 0 1.243380 -0.473702 2.557623 9 1 0 0.438683 -2.587277 1.501629 10 1 0 -0.870144 -2.410884 -0.642930 11 6 0 -2.721154 -0.458927 -0.865141 12 6 0 -1.651605 2.104711 0.218833 13 1 0 -1.284866 3.021733 0.653900 14 1 0 -2.568251 2.239302 -0.334628 15 1 0 -3.079586 -1.384625 -1.292659 16 1 0 -3.405043 0.366208 -1.008567 17 16 0 1.430082 0.368053 -0.737044 18 8 0 2.786455 0.418105 -0.285529 19 8 0 0.653058 -0.809927 -1.161256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477905 0.000000 3 C 2.480966 1.389325 0.000000 4 C 2.889729 2.419286 1.409479 0.000000 5 C 2.512547 2.744057 2.397135 1.390667 0.000000 6 C 1.487988 2.500408 2.855656 2.481446 1.490130 7 H 2.193684 1.091493 2.151882 3.408531 3.832071 8 H 3.457936 2.158012 1.092183 2.166677 3.385534 9 H 3.972456 3.400521 2.170656 1.085169 2.161069 10 H 3.485149 3.818243 3.393815 2.168247 1.091297 11 C 2.499995 3.765884 4.161569 3.637462 2.460557 12 C 1.341183 2.462193 3.671520 4.216781 3.775919 13 H 2.134766 2.734019 4.047005 4.870428 4.646585 14 H 2.137409 3.466984 4.582922 4.913515 4.233833 15 H 3.497330 4.634047 4.805217 3.994568 2.723629 16 H 2.792224 4.228869 4.861606 4.553386 3.469763 17 S 2.759487 2.277639 2.744211 3.059686 2.926393 18 O 3.912340 2.966400 3.140886 3.685389 3.983177 19 O 2.861455 2.836536 2.918514 2.513991 1.893950 6 7 8 9 10 6 C 0.000000 7 H 3.481787 0.000000 8 H 3.943130 2.484811 0.000000 9 H 3.456701 4.301766 2.495969 0.000000 10 H 2.214793 4.899750 4.296882 2.518586 0.000000 11 C 1.339559 4.665959 5.237659 4.485092 2.699213 12 C 2.492392 2.673389 4.527593 5.294301 4.663037 13 H 3.490270 2.491799 4.715322 5.928766 5.600633 14 H 2.780725 3.752198 5.500367 5.975731 4.960125 15 H 2.135329 5.605090 5.860247 4.651090 2.521307 16 H 2.135846 4.964822 5.918699 5.458791 3.777783 17 S 3.110447 2.754118 3.405619 3.837774 3.608655 18 O 4.406455 3.095889 3.355579 4.211684 4.636985 19 O 2.442472 3.690440 3.780422 3.208721 2.269773 11 12 13 14 15 11 C 0.000000 12 C 2.981808 0.000000 13 H 4.060223 1.079217 0.000000 14 H 2.754136 1.079200 1.799017 0.000000 15 H 1.080815 4.061921 5.140633 3.783138 0.000000 16 H 1.081260 2.757435 3.782956 2.159374 1.803344 17 S 4.234745 3.664215 4.043227 4.432852 4.870081 18 O 5.607040 4.774453 4.923115 5.656151 6.218889 19 O 3.405319 3.963740 4.661755 4.511978 3.778912 16 17 18 19 16 H 0.000000 17 S 4.842743 0.000000 18 O 6.233789 1.430426 0.000000 19 O 4.227859 1.473553 2.612727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058096 0.917290 0.338796 2 6 0 0.210074 0.844491 1.094209 3 6 0 0.568190 -0.337865 1.729827 4 6 0 0.127190 -1.570695 1.208022 5 6 0 -0.648498 -1.545239 0.054066 6 6 0 -1.555630 -0.386145 -0.178531 7 1 0 0.626586 1.793247 1.437338 8 1 0 1.296410 -0.328421 2.543750 9 1 0 0.517873 -2.504061 1.600178 10 1 0 -0.836324 -2.452405 -0.522735 11 6 0 -2.733848 -0.551983 -0.793929 12 6 0 -1.699931 2.080014 0.151999 13 1 0 -1.345002 3.023293 0.537955 14 1 0 -2.629994 2.170086 -0.387948 15 1 0 -3.080134 -1.503410 -1.172128 16 1 0 -3.438413 0.251212 -0.960030 17 16 0 1.399894 0.367368 -0.788428 18 8 0 2.763431 0.466384 -0.367615 19 8 0 0.640816 -0.844712 -1.143421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5756527 0.9440347 0.8591801 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 348.2748733660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.022099 -0.005421 -0.007625 Ang= 2.75 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) = 0.623679661226E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000823038 0.000223774 -0.000035407 2 6 0.001212449 0.004228513 -0.003909599 3 6 0.000714176 -0.007184657 0.000926099 4 6 0.005116481 0.001930088 0.005367993 5 6 0.000090201 0.002034345 -0.006756178 6 6 -0.001653178 0.000509005 -0.000377633 7 1 -0.000209675 0.000306246 0.000567879 8 1 -0.000393708 -0.000046583 0.000239481 9 1 -0.000324490 -0.000002243 0.000419588 10 1 -0.000603722 -0.000632336 0.000103900 11 6 0.000157393 0.000136724 0.000164745 12 6 0.000084249 -0.000223274 -0.000066612 13 1 0.000010672 0.000001345 0.000011013 14 1 0.000024137 0.000005991 -0.000069541 15 1 -0.000001578 0.000002770 0.000032341 16 1 0.000039868 0.000011308 -0.000069003 17 16 0.000869422 0.005089303 0.003084976 18 8 0.000537919 0.000112863 0.000544858 19 8 -0.004847580 -0.006503181 -0.000178900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184657 RMS 0.002311182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007696707 RMS 0.001609230 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04443 0.00201 0.00746 0.01067 0.01286 Eigenvalues --- 0.01709 0.01824 0.01937 0.01986 0.02087 Eigenvalues --- 0.02347 0.02850 0.03989 0.04397 0.04474 Eigenvalues --- 0.04594 0.06758 0.07814 0.08528 0.08567 Eigenvalues --- 0.08702 0.10161 0.10479 0.10688 0.10802 Eigenvalues --- 0.10924 0.13751 0.13913 0.14871 0.15515 Eigenvalues --- 0.17896 0.18910 0.25999 0.26320 0.26851 Eigenvalues --- 0.26931 0.27256 0.27925 0.27945 0.28090 Eigenvalues --- 0.30783 0.36957 0.37788 0.39109 0.45900 Eigenvalues --- 0.49650 0.57222 0.60434 0.72597 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 D14 1 0.76678 -0.20872 0.20060 0.18083 -0.17707 D27 R19 D3 D24 D28 1 -0.17268 -0.16740 0.16438 0.15473 -0.14252 RFO step: Lambda0=1.228543950D-03 Lambda=-6.83268209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397188 RMS(Int)= 0.00031487 Iteration 2 RMS(Cart)= 0.00044282 RMS(Int)= 0.00011850 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79284 0.00126 0.00000 -0.00011 -0.00010 2.79274 R2 2.81189 0.00025 0.00000 0.00014 0.00013 2.81202 R3 2.53447 -0.00023 0.00000 0.00047 0.00047 2.53494 R4 2.62544 0.00533 0.00000 -0.00460 -0.00458 2.62086 R5 2.06262 0.00038 0.00000 0.00038 0.00038 2.06300 R6 2.66353 -0.00327 0.00000 0.00708 0.00709 2.67062 R7 2.06393 -0.00007 0.00000 -0.00050 -0.00050 2.06343 R8 2.62798 0.00573 0.00000 -0.00597 -0.00599 2.62199 R9 2.05067 0.00003 0.00000 0.00055 0.00055 2.05122 R10 2.81594 0.00099 0.00000 -0.00340 -0.00342 2.81252 R11 2.06225 0.00056 0.00000 0.00063 0.00063 2.06289 R12 3.57905 -0.00499 0.00000 0.11714 0.11714 3.69618 R13 2.53140 -0.00025 0.00000 0.00058 0.00058 2.53198 R14 2.04244 -0.00001 0.00000 0.00002 0.00002 2.04247 R15 2.04329 -0.00001 0.00000 -0.00023 -0.00023 2.04306 R16 2.03943 0.00001 0.00000 0.00016 0.00016 2.03958 R17 2.03939 0.00002 0.00000 0.00024 0.00024 2.03963 R18 2.70311 0.00069 0.00000 -0.00216 -0.00216 2.70095 R19 2.78461 0.00595 0.00000 -0.00681 -0.00681 2.77780 A1 2.00586 0.00048 0.00000 0.00623 0.00593 2.01179 A2 2.12297 -0.00014 0.00000 -0.00384 -0.00369 2.11928 A3 2.15433 -0.00034 0.00000 -0.00239 -0.00224 2.15209 A4 2.09088 0.00003 0.00000 0.00913 0.00868 2.09955 A5 2.03232 -0.00009 0.00000 0.00101 0.00094 2.03326 A6 2.09157 -0.00013 0.00000 0.00216 0.00210 2.09367 A7 2.08788 -0.00024 0.00000 0.00437 0.00405 2.09193 A8 2.10070 0.00015 0.00000 0.00096 0.00108 2.10177 A9 2.08526 0.00008 0.00000 -0.00350 -0.00339 2.08188 A10 2.05523 -0.00041 0.00000 0.00668 0.00629 2.06151 A11 2.10120 -0.00010 0.00000 -0.00527 -0.00517 2.09604 A12 2.11346 0.00049 0.00000 0.00167 0.00177 2.11524 A13 2.07524 0.00081 0.00000 0.01375 0.01323 2.08847 A14 2.11690 -0.00052 0.00000 -0.00105 -0.00110 2.11580 A15 1.72309 -0.00164 0.00000 -0.02675 -0.02663 1.69646 A16 2.04803 -0.00015 0.00000 -0.00270 -0.00273 2.04530 A17 1.59882 -0.00107 0.00000 -0.01130 -0.01111 1.58771 A18 1.66137 0.00227 0.00000 0.00631 0.00624 1.66761 A19 2.00816 -0.00072 0.00000 0.00510 0.00476 2.01292 A20 2.16791 0.00022 0.00000 -0.00371 -0.00355 2.16436 A21 2.10697 0.00051 0.00000 -0.00143 -0.00127 2.10570 A22 2.15500 -0.00001 0.00000 -0.00061 -0.00061 2.15440 A23 2.15525 0.00001 0.00000 0.00067 0.00067 2.15592 A24 1.97293 0.00000 0.00000 -0.00006 -0.00006 1.97287 A25 2.15381 -0.00001 0.00000 0.00013 0.00013 2.15394 A26 2.15852 0.00000 0.00000 -0.00003 -0.00003 2.15848 A27 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A28 2.23808 0.00037 0.00000 0.00915 0.00915 2.24723 A29 2.09740 -0.00770 0.00000 -0.02071 -0.02071 2.07669 D1 -0.44682 -0.00045 0.00000 0.04456 0.04462 -0.40219 D2 3.08407 0.00009 0.00000 0.01075 0.01077 3.09484 D3 2.68828 -0.00011 0.00000 0.04448 0.04453 2.73281 D4 -0.06402 0.00043 0.00000 0.01067 0.01067 -0.05334 D5 -0.07796 0.00036 0.00000 -0.00038 -0.00038 -0.07834 D6 3.04574 0.00071 0.00000 -0.00356 -0.00358 3.04216 D7 3.07026 0.00001 0.00000 -0.00029 -0.00027 3.06999 D8 -0.08922 0.00036 0.00000 -0.00347 -0.00348 -0.09270 D9 -0.00675 -0.00019 0.00000 0.00043 0.00044 -0.00630 D10 -3.13434 -0.00025 0.00000 -0.00065 -0.00064 -3.13499 D11 3.12779 0.00018 0.00000 0.00038 0.00037 3.12816 D12 0.00019 0.00013 0.00000 -0.00071 -0.00072 -0.00053 D13 0.50467 0.00036 0.00000 -0.04313 -0.04318 0.46149 D14 -2.78413 0.00026 0.00000 -0.02906 -0.02908 -2.81322 D15 -3.03947 -0.00019 0.00000 -0.00835 -0.00834 -3.04781 D16 -0.04509 -0.00029 0.00000 0.00572 0.00575 -0.03934 D17 0.01068 -0.00048 0.00000 -0.00745 -0.00743 0.00325 D18 2.97973 -0.00054 0.00000 0.01254 0.01252 2.99225 D19 -2.98501 -0.00039 0.00000 -0.02177 -0.02174 -3.00675 D20 -0.01596 -0.00044 0.00000 -0.00178 -0.00179 -0.01775 D21 -0.55804 0.00010 0.00000 0.05201 0.05215 -0.50589 D22 2.90266 -0.00039 0.00000 0.01640 0.01643 2.91909 D23 1.13013 -0.00191 0.00000 0.02653 0.02646 1.15659 D24 2.75737 0.00022 0.00000 0.03258 0.03268 2.79005 D25 -0.06511 -0.00027 0.00000 -0.00303 -0.00304 -0.06815 D26 -1.83764 -0.00179 0.00000 0.00710 0.00699 -1.83065 D27 0.57926 -0.00012 0.00000 -0.04718 -0.04730 0.53196 D28 -2.54512 -0.00045 0.00000 -0.04409 -0.04419 -2.58931 D29 -2.86893 0.00027 0.00000 -0.01282 -0.01285 -2.88178 D30 0.28987 -0.00006 0.00000 -0.00973 -0.00974 0.28014 D31 -1.18151 0.00226 0.00000 -0.01185 -0.01183 -1.19334 D32 1.97729 0.00193 0.00000 -0.00877 -0.00872 1.96858 D33 -0.87395 -0.00096 0.00000 -0.03162 -0.03163 -0.90557 D34 1.21292 -0.00053 0.00000 -0.02298 -0.02295 1.18998 D35 -3.01702 -0.00062 0.00000 -0.02652 -0.02654 -3.04357 D36 3.13289 -0.00015 0.00000 0.00156 0.00157 3.13445 D37 -0.01324 -0.00011 0.00000 0.00319 0.00320 -0.01004 D38 -0.02756 0.00020 0.00000 -0.00174 -0.00175 -0.02931 D39 3.10950 0.00024 0.00000 -0.00010 -0.00011 3.10939 D40 1.83522 -0.00070 0.00000 0.02263 0.02263 1.85785 Item Value Threshold Converged? Maximum Force 0.007697 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.095932 0.001800 NO RMS Displacement 0.024013 0.001200 NO Predicted change in Energy= 2.861733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039698 0.915429 0.372955 2 6 0 0.198421 0.782992 1.168928 3 6 0 0.540634 -0.437109 1.732611 4 6 0 0.084105 -1.637466 1.142736 5 6 0 -0.698975 -1.548310 0.000814 6 6 0 -1.557226 -0.351152 -0.212065 7 1 0 0.620807 1.706377 1.569856 8 1 0 1.259536 -0.484928 2.553089 9 1 0 0.459516 -2.593539 1.493756 10 1 0 -0.907758 -2.427071 -0.612254 11 6 0 -2.720500 -0.452819 -0.869104 12 6 0 -1.642194 2.102691 0.209089 13 1 0 -1.274953 3.020369 0.642554 14 1 0 -2.549575 2.239940 -0.359035 15 1 0 -3.084616 -1.376586 -1.296021 16 1 0 -3.392981 0.379263 -1.024906 17 16 0 1.422341 0.376363 -0.753249 18 8 0 2.774281 0.468870 -0.298774 19 8 0 0.675139 -0.814660 -1.182087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477854 0.000000 3 C 2.485050 1.386901 0.000000 4 C 2.893574 2.423298 1.413233 0.000000 5 C 2.514874 2.757677 2.402191 1.387498 0.000000 6 C 1.488056 2.505139 2.861847 2.486777 1.488321 7 H 2.194413 1.091692 2.151150 3.413468 3.846649 8 H 3.464168 2.156267 1.091921 2.167735 3.388312 9 H 3.977021 3.402153 2.171134 1.085460 2.159510 10 H 3.487169 3.834155 3.399438 2.165007 1.091633 11 C 2.497981 3.768409 4.171830 3.649206 2.458338 12 C 1.341434 2.459829 3.679191 4.223812 3.776619 13 H 2.135135 2.730157 4.054471 4.877771 4.649345 14 H 2.137724 3.465379 4.592490 4.921978 4.231436 15 H 3.495784 4.638759 4.816396 4.007043 2.720763 16 H 2.789163 4.227775 4.872750 4.566837 3.467753 17 S 2.760537 2.314755 2.760189 3.072645 2.961918 18 O 3.898342 2.981254 3.152221 3.708321 4.027689 19 O 2.889988 2.882191 2.942125 2.535968 1.955937 6 7 8 9 10 6 C 0.000000 7 H 3.486043 0.000000 8 H 3.949446 2.485264 0.000000 9 H 3.464877 4.303612 2.491678 0.000000 10 H 2.211651 4.917673 4.299823 2.516431 0.000000 11 C 1.339867 4.666368 5.249107 4.503143 2.692523 12 C 2.491173 2.670192 4.539840 5.303031 4.661840 13 H 3.489586 2.486036 4.728730 5.937078 5.602141 14 H 2.778509 3.749218 5.514952 5.987485 4.953855 15 H 2.135274 5.607858 5.872168 4.671692 2.511925 16 H 2.136402 4.960295 5.932520 5.479320 3.771224 17 S 3.114479 2.794317 3.420556 3.846607 3.648080 18 O 4.409298 3.108158 3.367091 4.236702 4.694907 19 O 2.477749 3.732529 3.794968 3.220410 2.330267 11 12 13 14 15 11 C 0.000000 12 C 2.975883 0.000000 13 H 4.054350 1.079301 0.000000 14 H 2.745967 1.079325 1.799142 0.000000 15 H 1.080826 4.056022 5.134800 3.774053 0.000000 16 H 1.081141 2.749219 3.773845 2.148683 1.803219 17 S 4.226594 3.646598 4.026714 4.405047 4.866220 18 O 5.600662 4.736301 4.877760 5.611039 6.223093 19 O 3.429177 3.976977 4.673288 4.517386 3.803223 16 17 18 19 16 H 0.000000 17 S 4.822980 0.000000 18 O 6.210509 1.429282 0.000000 19 O 4.242613 1.469949 2.614209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048837 0.914028 0.362686 2 6 0 0.202932 0.814322 1.141906 3 6 0 0.566912 -0.387672 1.730313 4 6 0 0.114024 -1.607077 1.177889 5 6 0 -0.687743 -1.554648 0.046707 6 6 0 -1.561932 -0.372081 -0.182263 7 1 0 0.621678 1.751764 1.512915 8 1 0 1.299039 -0.407505 2.540182 9 1 0 0.505053 -2.550136 1.546616 10 1 0 -0.896720 -2.450614 -0.540860 11 6 0 -2.734200 -0.502137 -0.817965 12 6 0 -1.666444 2.090558 0.178883 13 1 0 -1.302264 3.022546 0.583434 14 1 0 -2.584019 2.204186 -0.377972 15 1 0 -3.095088 -1.440016 -1.215870 16 1 0 -3.417868 0.318827 -0.983740 17 16 0 1.400875 0.372166 -0.788773 18 8 0 2.758701 0.489918 -0.358321 19 8 0 0.659788 -0.836851 -1.175838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5552508 0.9412967 0.8582256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6137406567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010440 0.000909 0.003773 Ang= -1.28 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) = 0.642628240689E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138696 -0.000065753 0.000010982 2 6 -0.000593326 -0.000548601 0.000694150 3 6 -0.000006982 0.001143152 -0.000060538 4 6 -0.000797459 -0.000353116 -0.000988318 5 6 -0.000639371 -0.000606773 0.001569601 6 6 0.000582205 -0.000038114 -0.000008896 7 1 0.000077427 -0.000049634 -0.000129062 8 1 0.000117393 -0.000016720 -0.000065569 9 1 0.000130227 -0.000003384 -0.000124476 10 1 0.000182224 0.000181834 -0.000062246 11 6 0.000000319 -0.000033007 -0.000099383 12 6 -0.000002777 0.000049878 -0.000033853 13 1 -0.000002280 -0.000001098 -0.000004410 14 1 0.000001977 0.000003590 0.000009041 15 1 -0.000001695 -0.000003767 -0.000013541 16 1 -0.000011439 0.000003414 0.000015658 17 16 0.000012692 -0.000834375 -0.000336323 18 8 0.000043754 0.000010937 -0.000207694 19 8 0.000768415 0.001161535 -0.000165122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569601 RMS 0.000434690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001772032 RMS 0.000318635 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05767 0.00195 0.00789 0.01068 0.01344 Eigenvalues --- 0.01708 0.01825 0.01937 0.01990 0.02114 Eigenvalues --- 0.02424 0.02854 0.04010 0.04404 0.04494 Eigenvalues --- 0.04600 0.06764 0.07868 0.08528 0.08572 Eigenvalues --- 0.08717 0.10182 0.10496 0.10691 0.10805 Eigenvalues --- 0.10941 0.13778 0.13922 0.14872 0.15530 Eigenvalues --- 0.17901 0.18927 0.25999 0.26329 0.26851 Eigenvalues --- 0.26931 0.27259 0.27932 0.27945 0.28090 Eigenvalues --- 0.31252 0.36984 0.37815 0.39114 0.45904 Eigenvalues --- 0.49651 0.57260 0.60472 0.72594 0.75569 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 R19 1 0.76241 -0.20643 0.20028 0.18473 -0.17459 D27 D14 D3 D24 D28 1 -0.17429 -0.17388 0.16875 0.15458 -0.14538 RFO step: Lambda0=5.130290353D-05 Lambda=-2.37039676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554296 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79274 -0.00033 0.00000 -0.00004 -0.00004 2.79270 R2 2.81202 -0.00014 0.00000 -0.00011 -0.00011 2.81191 R3 2.53494 0.00005 0.00000 -0.00008 -0.00008 2.53486 R4 2.62086 -0.00067 0.00000 0.00196 0.00196 2.62283 R5 2.06300 -0.00006 0.00000 0.00002 0.00002 2.06302 R6 2.67062 0.00065 0.00000 -0.00209 -0.00209 2.66853 R7 2.06343 0.00003 0.00000 0.00008 0.00008 2.06351 R8 2.62199 -0.00098 0.00000 0.00187 0.00188 2.62387 R9 2.05122 0.00001 0.00000 -0.00007 -0.00007 2.05115 R10 2.81252 -0.00025 0.00000 0.00047 0.00047 2.81298 R11 2.06289 -0.00015 0.00000 -0.00014 -0.00014 2.06275 R12 3.69618 0.00114 0.00000 -0.02312 -0.02312 3.67307 R13 2.53198 0.00006 0.00000 -0.00003 -0.00003 2.53195 R14 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R15 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R16 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R17 2.03963 -0.00001 0.00000 -0.00004 -0.00004 2.03959 R18 2.70095 -0.00002 0.00000 0.00071 0.00071 2.70166 R19 2.77780 -0.00080 0.00000 0.00268 0.00268 2.78048 A1 2.01179 -0.00016 0.00000 -0.00100 -0.00101 2.01079 A2 2.11928 0.00007 0.00000 0.00061 0.00062 2.11990 A3 2.15209 0.00009 0.00000 0.00039 0.00040 2.15249 A4 2.09955 0.00009 0.00000 -0.00119 -0.00121 2.09835 A5 2.03326 0.00000 0.00000 -0.00017 -0.00018 2.03308 A6 2.09367 -0.00001 0.00000 -0.00091 -0.00092 2.09275 A7 2.09193 0.00000 0.00000 -0.00089 -0.00090 2.09103 A8 2.10177 0.00002 0.00000 -0.00034 -0.00034 2.10144 A9 2.08188 -0.00001 0.00000 0.00091 0.00091 2.08279 A10 2.06151 -0.00001 0.00000 -0.00101 -0.00102 2.06049 A11 2.09604 0.00006 0.00000 0.00122 0.00122 2.09726 A12 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A13 2.08847 -0.00004 0.00000 -0.00093 -0.00093 2.08754 A14 2.11580 0.00013 0.00000 -0.00026 -0.00026 2.11555 A15 1.69646 0.00023 0.00000 0.00410 0.00410 1.70056 A16 2.04530 -0.00007 0.00000 0.00043 0.00043 2.04573 A17 1.58771 0.00014 0.00000 -0.00111 -0.00110 1.58660 A18 1.66761 -0.00046 0.00000 -0.00041 -0.00041 1.66720 A19 2.01292 0.00024 0.00000 -0.00068 -0.00069 2.01223 A20 2.16436 -0.00008 0.00000 0.00061 0.00061 2.16498 A21 2.10570 -0.00017 0.00000 0.00012 0.00012 2.10583 A22 2.15440 0.00001 0.00000 0.00014 0.00014 2.15453 A23 2.15592 -0.00001 0.00000 -0.00015 -0.00015 2.15577 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15394 0.00000 0.00000 0.00000 0.00000 2.15393 A26 2.15848 0.00001 0.00000 0.00002 0.00002 2.15851 A27 1.97070 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A28 2.24723 -0.00005 0.00000 -0.00225 -0.00225 2.24498 A29 2.07669 0.00177 0.00000 0.00426 0.00426 2.08096 D1 -0.40219 0.00017 0.00000 -0.01008 -0.01008 -0.41227 D2 3.09484 -0.00006 0.00000 -0.00303 -0.00303 3.09181 D3 2.73281 0.00014 0.00000 -0.00867 -0.00867 2.72413 D4 -0.05334 -0.00009 0.00000 -0.00163 -0.00163 -0.05497 D5 -0.07834 -0.00002 0.00000 0.00433 0.00433 -0.07401 D6 3.04216 -0.00008 0.00000 0.00680 0.00680 3.04896 D7 3.06999 0.00001 0.00000 0.00289 0.00290 3.07288 D8 -0.09270 -0.00005 0.00000 0.00536 0.00536 -0.08734 D9 -0.00630 0.00002 0.00000 -0.00097 -0.00097 -0.00727 D10 -3.13499 0.00002 0.00000 -0.00064 -0.00064 -3.13563 D11 3.12816 -0.00001 0.00000 0.00055 0.00055 3.12871 D12 -0.00053 -0.00001 0.00000 0.00087 0.00087 0.00035 D13 0.46149 -0.00019 0.00000 0.00779 0.00779 0.46928 D14 -2.81322 -0.00016 0.00000 0.00510 0.00510 -2.80812 D15 -3.04781 0.00005 0.00000 0.00065 0.00065 -3.04716 D16 -0.03934 0.00008 0.00000 -0.00204 -0.00204 -0.04138 D17 0.00325 0.00009 0.00000 0.00075 0.00075 0.00400 D18 2.99225 0.00012 0.00000 -0.00268 -0.00269 2.98956 D19 -3.00675 0.00006 0.00000 0.00351 0.00351 -3.00324 D20 -0.01775 0.00009 0.00000 0.00007 0.00007 -0.01768 D21 -0.50589 0.00013 0.00000 -0.00645 -0.00645 -0.51235 D22 2.91909 0.00006 0.00000 -0.00343 -0.00343 2.91565 D23 1.15659 0.00043 0.00000 -0.00552 -0.00552 1.15107 D24 2.79005 0.00010 0.00000 -0.00315 -0.00315 2.78690 D25 -0.06815 0.00003 0.00000 -0.00013 -0.00013 -0.06829 D26 -1.83065 0.00039 0.00000 -0.00221 -0.00222 -1.83287 D27 0.53196 -0.00010 0.00000 0.00368 0.00368 0.53563 D28 -2.58931 -0.00004 0.00000 0.00130 0.00130 -2.58801 D29 -2.88178 0.00000 0.00000 0.00068 0.00068 -2.88111 D30 0.28014 0.00006 0.00000 -0.00170 -0.00170 0.27843 D31 -1.19334 -0.00044 0.00000 -0.00032 -0.00032 -1.19366 D32 1.96858 -0.00038 0.00000 -0.00270 -0.00270 1.96588 D33 -0.90557 0.00032 0.00000 0.00962 0.00962 -0.89595 D34 1.18998 0.00032 0.00000 0.00889 0.00889 1.19886 D35 -3.04357 0.00023 0.00000 0.00917 0.00916 -3.03440 D36 3.13445 0.00002 0.00000 -0.00090 -0.00090 3.13355 D37 -0.01004 0.00002 0.00000 -0.00105 -0.00105 -0.01109 D38 -0.02931 -0.00004 0.00000 0.00168 0.00168 -0.02763 D39 3.10939 -0.00005 0.00000 0.00153 0.00153 3.11092 D40 1.85785 0.00044 0.00000 -0.00254 -0.00254 1.85531 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.026545 0.001800 NO RMS Displacement 0.005544 0.001200 NO Predicted change in Energy= 1.381630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040593 0.916344 0.372930 2 6 0 0.201100 0.784171 1.163320 3 6 0 0.540921 -0.435494 1.731927 4 6 0 0.083900 -1.635520 1.144419 5 6 0 -0.696357 -1.546291 -0.000633 6 6 0 -1.556861 -0.350328 -0.212854 7 1 0 0.624779 1.707721 1.562533 8 1 0 1.260040 -0.481516 2.552374 9 1 0 0.458026 -2.591881 1.495909 10 1 0 -0.902964 -2.425101 -0.614239 11 6 0 -2.718816 -0.453048 -0.872030 12 6 0 -1.645846 2.102712 0.213159 13 1 0 -1.278878 3.020311 0.646976 14 1 0 -2.555527 2.239207 -0.351417 15 1 0 -3.081229 -1.376988 -1.300026 16 1 0 -3.391939 0.378424 -1.028526 17 16 0 1.422566 0.374019 -0.748002 18 8 0 2.777812 0.454823 -0.300005 19 8 0 0.666171 -0.812913 -1.176925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477832 0.000000 3 C 2.485061 1.387939 0.000000 4 C 2.893387 2.422602 1.412125 0.000000 5 C 2.514481 2.755225 2.401352 1.388490 0.000000 6 C 1.487997 2.504270 2.861838 2.487168 1.488567 7 H 2.194287 1.091705 2.151534 3.412424 3.844149 8 H 3.463654 2.157032 1.091963 2.167342 3.388079 9 H 3.976756 3.402111 2.170848 1.085423 2.159976 10 H 3.486932 3.831200 3.398211 2.165690 1.091561 11 C 2.498317 3.768191 4.172144 3.649592 2.458628 12 C 1.341391 2.460197 3.678464 4.222990 3.776567 13 H 2.135078 2.730800 4.053563 4.876615 4.648933 14 H 2.137678 3.465623 4.591550 4.921138 4.231968 15 H 3.496048 4.638143 4.816547 4.007517 2.721159 16 H 2.789671 4.228327 4.873392 4.567178 3.468033 17 S 2.760028 2.305071 2.753662 3.067822 2.955669 18 O 3.904619 2.981481 3.150411 3.703114 4.020438 19 O 2.881913 2.871186 2.935908 2.530683 1.943704 6 7 8 9 10 6 C 0.000000 7 H 3.485272 0.000000 8 H 3.949510 2.485176 0.000000 9 H 3.464708 4.303351 2.492586 0.000000 10 H 2.212097 4.914525 4.299249 2.516512 0.000000 11 C 1.339851 4.666438 5.249632 4.502673 2.693096 12 C 2.491347 2.670687 4.538098 5.301975 4.662355 13 H 3.489669 2.486975 4.726461 5.935842 5.602185 14 H 2.778889 3.749670 5.512974 5.986111 4.955381 15 H 2.135339 5.607511 5.872774 4.671140 2.512705 16 H 2.136331 4.961315 5.933232 5.478843 3.771788 17 S 3.112563 2.784564 3.413332 3.842140 3.641573 18 O 4.409677 3.110362 3.363989 4.229553 4.684102 19 O 2.466838 3.722894 3.790801 3.217467 2.319041 11 12 13 14 15 11 C 0.000000 12 C 2.976710 0.000000 13 H 4.055246 1.079283 0.000000 14 H 2.746986 1.079303 1.799095 0.000000 15 H 1.080829 4.056891 5.135711 3.775326 0.000000 16 H 1.081171 2.750235 3.775169 2.149552 1.803254 17 S 4.224981 3.650666 4.030710 4.411511 4.863633 18 O 5.600389 4.748434 4.892364 5.624159 6.219641 19 O 3.417689 3.972232 4.669415 4.514004 3.791615 16 17 18 19 16 H 0.000000 17 S 4.822673 0.000000 18 O 6.213083 1.429658 0.000000 19 O 4.231970 1.471365 2.614415 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052175 0.913821 0.359122 2 6 0 0.204541 0.822141 1.131292 3 6 0 0.571229 -0.375346 1.729574 4 6 0 0.121309 -1.598418 1.185731 5 6 0 -0.679514 -1.553894 0.052326 6 6 0 -1.560354 -0.376619 -0.180000 7 1 0 0.621836 1.762838 1.495677 8 1 0 1.304791 -0.387160 2.538356 9 1 0 0.514869 -2.538722 1.558667 10 1 0 -0.884074 -2.453279 -0.531427 11 6 0 -2.731792 -0.514721 -0.815503 12 6 0 -1.676798 2.086548 0.175048 13 1 0 -1.315526 3.021550 0.575179 14 1 0 -2.597800 2.193785 -0.377357 15 1 0 -3.088321 -1.455826 -1.209710 16 1 0 -3.419188 0.302470 -0.984666 17 16 0 1.398975 0.372114 -0.788123 18 8 0 2.760372 0.484679 -0.366399 19 8 0 0.652270 -0.837247 -1.168638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595780 0.9418819 0.8586813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7568536832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002427 -0.000622 -0.001228 Ang= 0.32 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) = 0.644086923546E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015906 -0.000005739 -0.000023231 2 6 0.000017919 0.000053346 -0.000013829 3 6 0.000003379 -0.000092125 0.000045415 4 6 0.000013869 0.000025577 0.000030200 5 6 -0.000068129 -0.000002324 -0.000020512 6 6 0.000036223 -0.000002669 0.000045978 7 1 -0.000002323 0.000006771 0.000004672 8 1 0.000008121 -0.000005644 -0.000002702 9 1 0.000016366 -0.000002461 -0.000009905 10 1 0.000008733 0.000020028 -0.000004537 11 6 0.000004745 0.000003810 -0.000018740 12 6 0.000004042 0.000002772 -0.000005543 13 1 0.000000083 0.000000703 -0.000000133 14 1 -0.000000450 0.000000947 -0.000000618 15 1 -0.000000763 -0.000000112 0.000000004 16 1 -0.000000325 0.000000226 -0.000001859 17 16 0.000004347 0.000083226 -0.000062151 18 8 -0.000021330 0.000003334 0.000038728 19 8 -0.000008604 -0.000089667 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092125 RMS 0.000028835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089550 RMS 0.000024605 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05742 0.00162 0.00836 0.01069 0.01369 Eigenvalues --- 0.01703 0.01821 0.01935 0.01988 0.02121 Eigenvalues --- 0.02449 0.02854 0.04003 0.04412 0.04523 Eigenvalues --- 0.04708 0.06779 0.07902 0.08528 0.08575 Eigenvalues --- 0.08727 0.10190 0.10494 0.10691 0.10805 Eigenvalues --- 0.10938 0.13780 0.13939 0.14872 0.15532 Eigenvalues --- 0.17903 0.18963 0.25999 0.26337 0.26851 Eigenvalues --- 0.26931 0.27261 0.27933 0.27946 0.28091 Eigenvalues --- 0.31851 0.36988 0.37817 0.39114 0.45905 Eigenvalues --- 0.49647 0.57255 0.60532 0.72574 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 D27 1 0.76724 -0.20522 0.20162 0.18660 -0.17375 R19 D3 D14 D24 D28 1 -0.17366 0.17086 -0.16735 0.14800 -0.14234 RFO step: Lambda0=4.974588293D-09 Lambda=-6.44566046D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168094 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79270 0.00003 0.00000 -0.00001 -0.00001 2.79269 R2 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81187 R3 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R4 2.62283 0.00006 0.00000 0.00007 0.00007 2.62290 R5 2.06302 0.00001 0.00000 0.00000 0.00000 2.06303 R6 2.66853 -0.00003 0.00000 -0.00002 -0.00002 2.66851 R7 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R8 2.62387 0.00004 0.00000 0.00001 0.00001 2.62388 R9 2.05115 0.00000 0.00000 0.00004 0.00004 2.05119 R10 2.81298 -0.00003 0.00000 -0.00007 -0.00007 2.81292 R11 2.06275 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R12 3.67307 0.00000 0.00000 -0.00004 -0.00004 3.67303 R13 2.53195 0.00001 0.00000 0.00004 0.00004 2.53199 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R18 2.70166 -0.00001 0.00000 0.00002 0.00002 2.70168 R19 2.78048 0.00005 0.00000 0.00010 0.00010 2.78058 A1 2.01079 0.00001 0.00000 -0.00004 -0.00004 2.01075 A2 2.11990 -0.00001 0.00000 -0.00001 -0.00001 2.11988 A3 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A4 2.09835 -0.00001 0.00000 -0.00010 -0.00010 2.09825 A5 2.03308 0.00000 0.00000 0.00005 0.00005 2.03313 A6 2.09275 0.00001 0.00000 0.00003 0.00003 2.09278 A7 2.09103 -0.00002 0.00000 -0.00007 -0.00007 2.09097 A8 2.10144 0.00002 0.00000 0.00003 0.00003 2.10146 A9 2.08279 0.00001 0.00000 0.00000 0.00000 2.08279 A10 2.06049 0.00003 0.00000 0.00004 0.00004 2.06054 A11 2.09726 -0.00002 0.00000 -0.00004 -0.00004 2.09722 A12 2.11457 -0.00001 0.00000 -0.00010 -0.00010 2.11447 A13 2.08754 0.00000 0.00000 0.00013 0.00013 2.08767 A14 2.11555 -0.00002 0.00000 0.00002 0.00002 2.11557 A15 1.70056 0.00004 0.00000 -0.00012 -0.00012 1.70044 A16 2.04573 0.00003 0.00000 0.00003 0.00003 2.04576 A17 1.58660 -0.00005 0.00000 0.00007 0.00007 1.58667 A18 1.66720 -0.00001 0.00000 -0.00058 -0.00058 1.66663 A19 2.01223 0.00000 0.00000 0.00012 0.00012 2.01235 A20 2.16498 0.00000 0.00000 -0.00005 -0.00005 2.16492 A21 2.10583 0.00000 0.00000 -0.00006 -0.00006 2.10577 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A26 2.15851 0.00000 0.00000 0.00003 0.00003 2.15854 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24498 0.00003 0.00000 -0.00002 -0.00002 2.24497 A29 2.08096 -0.00005 0.00000 -0.00007 -0.00007 2.08089 D1 -0.41227 0.00001 0.00000 -0.00139 -0.00139 -0.41366 D2 3.09181 0.00000 0.00000 -0.00134 -0.00134 3.09046 D3 2.72413 0.00001 0.00000 -0.00149 -0.00149 2.72264 D4 -0.05497 0.00000 0.00000 -0.00144 -0.00144 -0.05642 D5 -0.07401 -0.00001 0.00000 0.00184 0.00184 -0.07217 D6 3.04896 0.00000 0.00000 0.00261 0.00261 3.05156 D7 3.07288 -0.00001 0.00000 0.00194 0.00194 3.07482 D8 -0.08734 0.00000 0.00000 0.00271 0.00271 -0.08463 D9 -0.00727 0.00000 0.00000 0.00013 0.00013 -0.00714 D10 -3.13563 0.00000 0.00000 0.00018 0.00018 -3.13544 D11 3.12871 0.00000 0.00000 0.00002 0.00002 3.12873 D12 0.00035 0.00000 0.00000 0.00008 0.00008 0.00042 D13 0.46928 0.00000 0.00000 0.00021 0.00021 0.46949 D14 -2.80812 -0.00002 0.00000 -0.00018 -0.00018 -2.80830 D15 -3.04716 0.00000 0.00000 0.00016 0.00016 -3.04700 D16 -0.04138 -0.00001 0.00000 -0.00023 -0.00023 -0.04160 D17 0.00400 -0.00002 0.00000 0.00042 0.00042 0.00442 D18 2.98956 -0.00002 0.00000 -0.00023 -0.00023 2.98934 D19 -3.00324 0.00000 0.00000 0.00080 0.00080 -3.00244 D20 -0.01768 -0.00001 0.00000 0.00015 0.00015 -0.01752 D21 -0.51235 0.00001 0.00000 0.00014 0.00014 -0.51220 D22 2.91565 -0.00001 0.00000 -0.00059 -0.00059 2.91507 D23 1.15107 -0.00002 0.00000 0.00018 0.00018 1.15125 D24 2.78690 0.00002 0.00000 0.00079 0.00079 2.78768 D25 -0.06829 0.00000 0.00000 0.00006 0.00006 -0.06823 D26 -1.83287 -0.00002 0.00000 0.00082 0.00082 -1.83205 D27 0.53563 0.00000 0.00000 -0.00132 -0.00132 0.53431 D28 -2.58801 -0.00001 0.00000 -0.00206 -0.00206 -2.59008 D29 -2.88111 0.00001 0.00000 -0.00062 -0.00062 -2.88173 D30 0.27843 0.00000 0.00000 -0.00136 -0.00136 0.27707 D31 -1.19366 -0.00002 0.00000 -0.00123 -0.00123 -1.19490 D32 1.96588 -0.00003 0.00000 -0.00197 -0.00197 1.96390 D33 -0.89595 -0.00008 0.00000 -0.00275 -0.00275 -0.89871 D34 1.19886 -0.00008 0.00000 -0.00262 -0.00262 1.19624 D35 -3.03440 -0.00006 0.00000 -0.00263 -0.00263 -3.03703 D36 3.13355 0.00000 0.00000 -0.00021 -0.00021 3.13334 D37 -0.01109 0.00000 0.00000 -0.00029 -0.00029 -0.01138 D38 -0.02763 0.00000 0.00000 0.00060 0.00060 -0.02703 D39 3.11092 0.00001 0.00000 0.00052 0.00052 3.11145 D40 1.85531 -0.00009 0.00000 0.00028 0.00028 1.85559 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005537 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-3.197962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040517 0.916256 0.373346 2 6 0 0.201681 0.784118 1.162936 3 6 0 0.541297 -0.435379 1.732119 4 6 0 0.083437 -1.635508 1.145503 5 6 0 -0.696946 -1.546630 0.000503 6 6 0 -1.556669 -0.350323 -0.212695 7 1 0 0.626050 1.707737 1.561261 8 1 0 1.261087 -0.481270 2.551987 9 1 0 0.457497 -2.591836 1.497213 10 1 0 -0.903736 -2.425619 -0.612737 11 6 0 -2.717640 -0.452503 -0.873723 12 6 0 -1.646304 2.102494 0.214592 13 1 0 -1.279330 3.019992 0.648626 14 1 0 -2.556450 2.238974 -0.349229 15 1 0 -3.079924 -1.376335 -1.302070 16 1 0 -3.390047 0.379318 -1.031456 17 16 0 1.420965 0.373569 -0.749872 18 8 0 2.775781 0.456837 -0.300994 19 8 0 0.666074 -0.815241 -1.176419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477826 0.000000 3 C 2.485019 1.387977 0.000000 4 C 2.893268 2.422576 1.412114 0.000000 5 C 2.514530 2.755207 2.401379 1.388497 0.000000 6 C 1.487978 2.504218 2.861992 2.487238 1.488532 7 H 2.194318 1.091707 2.151585 3.412414 3.844111 8 H 3.463659 2.157084 1.091965 2.167331 3.388061 9 H 3.976661 3.402094 2.170832 1.085441 2.159939 10 H 3.487004 3.831106 3.398165 2.165685 1.091534 11 C 2.498284 3.768242 4.172695 3.650043 2.458575 12 C 1.341394 2.460186 3.678217 4.222707 3.776667 13 H 2.135068 2.730758 4.053175 4.876238 4.649007 14 H 2.137697 3.465622 4.591319 4.920858 4.232123 15 H 3.496022 4.638183 4.817151 4.008072 2.721081 16 H 2.789635 4.228443 4.874069 4.567688 3.467998 17 S 2.759533 2.305220 2.754722 3.068847 2.955635 18 O 3.902555 2.979295 3.150003 3.703914 4.020525 19 O 2.883107 2.871618 2.935892 2.530539 1.943682 6 7 8 9 10 6 C 0.000000 7 H 3.485224 0.000000 8 H 3.949729 2.485268 0.000000 9 H 3.464828 4.303352 2.492548 0.000000 10 H 2.212060 4.914381 4.299120 2.516440 0.000000 11 C 1.339871 4.666481 5.250389 4.503286 2.692871 12 C 2.491368 2.670757 4.537859 5.301681 4.662583 13 H 3.489672 2.487044 4.726027 5.935426 5.602391 14 H 2.778968 3.749732 5.512746 5.985813 4.955737 15 H 2.135356 5.607531 5.873608 4.671914 2.512364 16 H 2.136357 4.961443 5.934199 5.479555 3.771570 17 S 3.111090 2.784462 3.414467 3.843343 3.641222 18 O 4.407882 3.107103 3.363606 4.231122 4.684504 19 O 2.466880 3.723159 3.790329 3.216847 2.318482 11 12 13 14 15 11 C 0.000000 12 C 2.976608 0.000000 13 H 4.055182 1.079286 0.000000 14 H 2.746839 1.079299 1.799094 0.000000 15 H 1.080831 4.056819 5.135664 3.775234 0.000000 16 H 1.081174 2.750020 3.775044 2.149102 1.803254 17 S 4.222060 3.650686 4.031246 4.411358 4.860565 18 O 5.597552 4.746456 4.890344 5.622368 6.217069 19 O 3.416537 3.974314 4.671659 4.516318 3.789870 16 17 18 19 16 H 0.000000 17 S 4.819249 0.000000 18 O 6.209430 1.429668 0.000000 19 O 4.230851 1.471419 2.614463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051774 0.913898 0.359435 2 6 0 0.205319 0.822403 1.131001 3 6 0 0.571748 -0.374788 1.730122 4 6 0 0.121118 -1.598054 1.187336 5 6 0 -0.679656 -1.554100 0.053867 6 6 0 -1.559729 -0.376561 -0.179799 7 1 0 0.623210 1.763225 1.494382 8 1 0 1.305847 -0.386319 2.538424 9 1 0 0.514582 -2.538244 1.560715 10 1 0 -0.884279 -2.453763 -0.529386 11 6 0 -2.730124 -0.514306 -0.817340 12 6 0 -1.676911 2.086471 0.176089 13 1 0 -1.315713 3.021458 0.576331 14 1 0 -2.598285 2.193591 -0.375711 15 1 0 -3.086448 -1.455390 -1.211791 16 1 0 -3.416823 0.303161 -0.988009 17 16 0 1.397854 0.371597 -0.789591 18 8 0 2.758733 0.486753 -0.366867 19 8 0 0.652805 -0.839634 -1.167603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585009 0.9422696 0.8591318 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7645015016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000051 -0.000052 Ang= 0.02 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) = 0.644069318054E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018726 0.000002354 0.000000496 2 6 -0.000021700 0.000037006 -0.000016602 3 6 0.000012018 -0.000039567 -0.000011334 4 6 0.000034365 0.000006677 0.000006137 5 6 -0.000022788 -0.000000006 0.000004626 6 6 0.000004505 0.000002274 -0.000000299 7 1 -0.000003653 0.000001215 0.000008686 8 1 -0.000003163 -0.000000427 0.000002895 9 1 0.000001643 0.000000802 0.000001427 10 1 -0.000012071 -0.000003616 0.000003119 11 6 0.000000883 0.000000548 0.000001758 12 6 0.000003599 -0.000000278 -0.000008015 13 1 -0.000000150 -0.000000203 0.000000396 14 1 0.000000915 0.000000473 -0.000001204 15 1 -0.000000006 -0.000000212 -0.000000335 16 1 -0.000000059 0.000000405 -0.000000294 17 16 0.000009095 0.000013832 0.000062658 18 8 0.000025646 0.000001618 -0.000019114 19 8 -0.000010352 -0.000022895 -0.000035000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062658 RMS 0.000015441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054898 RMS 0.000014325 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05556 -0.00015 0.00852 0.01063 0.01349 Eigenvalues --- 0.01698 0.01807 0.01931 0.01987 0.02122 Eigenvalues --- 0.02536 0.02880 0.03974 0.04416 0.04528 Eigenvalues --- 0.05062 0.06796 0.07931 0.08528 0.08583 Eigenvalues --- 0.08816 0.10197 0.10496 0.10693 0.10806 Eigenvalues --- 0.10938 0.13783 0.14078 0.14872 0.15539 Eigenvalues --- 0.17906 0.19362 0.26001 0.26343 0.26851 Eigenvalues --- 0.26932 0.27262 0.27940 0.27949 0.28092 Eigenvalues --- 0.32350 0.36993 0.37836 0.39124 0.45914 Eigenvalues --- 0.49644 0.57257 0.60568 0.72576 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D3 1 0.77107 0.20497 -0.20360 0.18751 0.17538 R19 D27 D14 D24 D28 1 -0.17128 -0.16991 -0.16487 0.14478 -0.13732 RFO step: Lambda0=3.435036977D-12 Lambda=-1.48757770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14648719 RMS(Int)= 0.01150761 Iteration 2 RMS(Cart)= 0.02226255 RMS(Int)= 0.00122295 Iteration 3 RMS(Cart)= 0.00026354 RMS(Int)= 0.00121476 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00121476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79269 0.00000 0.00000 0.00033 -0.00015 2.79254 R2 2.81187 -0.00001 0.00000 -0.00227 -0.00352 2.80835 R3 2.53487 0.00000 0.00000 -0.00048 -0.00048 2.53438 R4 2.62290 0.00004 0.00000 0.00712 0.00783 2.63073 R5 2.06303 0.00000 0.00000 0.00099 0.00099 2.06402 R6 2.66851 -0.00001 0.00000 -0.00502 -0.00375 2.66475 R7 2.06351 0.00000 0.00000 -0.00012 -0.00012 2.06339 R8 2.62388 0.00001 0.00000 0.00254 0.00305 2.62693 R9 2.05119 0.00000 0.00000 0.00065 0.00065 2.05184 R10 2.81292 0.00001 0.00000 -0.00141 -0.00203 2.81089 R11 2.06270 0.00000 0.00000 0.00144 0.00144 2.06414 R12 3.67303 0.00001 0.00000 0.01593 0.01593 3.68896 R13 2.53199 0.00000 0.00000 0.00211 0.00211 2.53410 R14 2.04248 0.00000 0.00000 0.00031 0.00031 2.04279 R15 2.04312 0.00000 0.00000 0.00013 0.00013 2.04325 R16 2.03956 0.00000 0.00000 0.00037 0.00037 2.03993 R17 2.03958 0.00000 0.00000 0.00024 0.00024 2.03982 R18 2.70168 0.00002 0.00000 0.00408 0.00408 2.70576 R19 2.78058 0.00004 0.00000 0.00921 0.00921 2.78979 A1 2.01075 -0.00001 0.00000 0.00006 -0.00545 2.00530 A2 2.11988 0.00001 0.00000 -0.00479 -0.00212 2.11777 A3 2.15254 0.00000 0.00000 0.00463 0.00730 2.15985 A4 2.09825 0.00000 0.00000 -0.01424 -0.01745 2.08080 A5 2.03313 0.00000 0.00000 0.00079 0.00199 2.03512 A6 2.09278 0.00000 0.00000 -0.00141 -0.00042 2.09236 A7 2.09097 0.00001 0.00000 -0.00313 -0.00422 2.08674 A8 2.10146 0.00000 0.00000 -0.00020 0.00032 2.10178 A9 2.08279 0.00000 0.00000 0.00353 0.00414 2.08693 A10 2.06054 -0.00002 0.00000 0.00080 -0.00042 2.06012 A11 2.09722 0.00001 0.00000 0.00094 0.00159 2.09881 A12 2.11447 0.00001 0.00000 -0.00229 -0.00168 2.11279 A13 2.08767 0.00001 0.00000 0.02397 0.02126 2.10893 A14 2.11557 0.00001 0.00000 -0.00634 -0.00516 2.11040 A15 1.70044 -0.00004 0.00000 -0.01793 -0.01754 1.68290 A16 2.04576 -0.00002 0.00000 -0.01193 -0.01063 2.03512 A17 1.58667 0.00003 0.00000 -0.02724 -0.02697 1.55970 A18 1.66663 0.00001 0.00000 0.02465 0.02442 1.69105 A19 2.01235 0.00002 0.00000 0.00636 0.00024 2.01259 A20 2.16492 -0.00001 0.00000 -0.00334 -0.00104 2.16389 A21 2.10577 -0.00001 0.00000 -0.00210 0.00020 2.10597 A22 2.15453 0.00000 0.00000 -0.00043 -0.00043 2.15410 A23 2.15578 0.00000 0.00000 0.00068 0.00068 2.15646 A24 1.97287 0.00000 0.00000 -0.00025 -0.00025 1.97262 A25 2.15390 0.00000 0.00000 -0.00073 -0.00073 2.15317 A26 2.15854 0.00000 0.00000 0.00103 0.00103 2.15957 A27 1.97068 0.00000 0.00000 -0.00031 -0.00031 1.97037 A28 2.24497 -0.00001 0.00000 -0.01058 -0.01058 2.23439 A29 2.08089 -0.00001 0.00000 -0.01849 -0.01849 2.06240 D1 -0.41366 0.00001 0.00000 -0.16024 -0.15998 -0.57364 D2 3.09046 0.00000 0.00000 -0.11623 -0.11633 2.97414 D3 2.72264 0.00001 0.00000 -0.17923 -0.17902 2.54362 D4 -0.05642 0.00001 0.00000 -0.13523 -0.13537 -0.19178 D5 -0.07217 0.00001 0.00000 0.21385 0.21357 0.14141 D6 3.05156 0.00001 0.00000 0.27280 0.27262 -2.95900 D7 3.07482 0.00000 0.00000 0.23327 0.23316 -2.97520 D8 -0.08463 0.00000 0.00000 0.29223 0.29221 0.20758 D9 -0.00714 0.00000 0.00000 0.02286 0.02298 0.01584 D10 -3.13544 0.00000 0.00000 0.02371 0.02383 -3.11162 D11 3.12873 0.00000 0.00000 0.00228 0.00216 3.13089 D12 0.00042 0.00000 0.00000 0.00313 0.00301 0.00344 D13 0.46949 -0.00001 0.00000 0.03200 0.03108 0.50057 D14 -2.80830 0.00000 0.00000 0.03396 0.03343 -2.77487 D15 -3.04700 -0.00001 0.00000 -0.01318 -0.01368 -3.06068 D16 -0.04160 0.00000 0.00000 -0.01122 -0.01133 -0.05294 D17 0.00442 0.00001 0.00000 0.03083 0.03073 0.03515 D18 2.98934 0.00001 0.00000 0.02673 0.02700 3.01634 D19 -3.00244 -0.00001 0.00000 0.02917 0.02869 -2.97375 D20 -0.01752 0.00000 0.00000 0.02507 0.02497 0.00744 D21 -0.51220 0.00001 0.00000 0.03096 0.03178 -0.48043 D22 2.91507 0.00001 0.00000 0.00955 0.00999 2.92505 D23 1.15125 0.00002 0.00000 -0.00681 -0.00666 1.14459 D24 2.78768 0.00000 0.00000 0.03480 0.03523 2.82291 D25 -0.06823 0.00000 0.00000 0.01339 0.01344 -0.05479 D26 -1.83205 0.00001 0.00000 -0.00298 -0.00321 -1.83525 D27 0.53431 -0.00001 0.00000 -0.15957 -0.15980 0.37451 D28 -2.59008 -0.00001 0.00000 -0.21634 -0.21671 -2.80679 D29 -2.88173 0.00000 0.00000 -0.13840 -0.13832 -3.02005 D30 0.27707 0.00000 0.00000 -0.19517 -0.19523 0.08184 D31 -1.19490 0.00002 0.00000 -0.12567 -0.12538 -1.32028 D32 1.96390 0.00002 0.00000 -0.18245 -0.18229 1.78161 D33 -0.89871 0.00004 0.00000 -0.04223 -0.04126 -0.93996 D34 1.19624 0.00004 0.00000 -0.02399 -0.02493 1.17132 D35 -3.03703 0.00003 0.00000 -0.03751 -0.03754 -3.07457 D36 3.13334 0.00000 0.00000 -0.01518 -0.01519 3.11815 D37 -0.01138 0.00000 0.00000 -0.01533 -0.01533 -0.02671 D38 -0.02703 0.00000 0.00000 0.04686 0.04687 0.01984 D39 3.11145 0.00000 0.00000 0.04671 0.04672 -3.12502 D40 1.85559 0.00005 0.00000 0.11340 0.11340 1.96899 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.546892 0.001800 NO RMS Displacement 0.162769 0.001200 NO Predicted change in Energy=-4.313819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063899 0.919874 0.407047 2 6 0 0.241618 0.811284 1.090842 3 6 0 0.585888 -0.386010 1.712103 4 6 0 0.063821 -1.600158 1.220423 5 6 0 -0.750295 -1.553060 0.094632 6 6 0 -1.549159 -0.337952 -0.218197 7 1 0 0.701399 1.746266 1.418534 8 1 0 1.349511 -0.404471 2.492352 9 1 0 0.413430 -2.547462 1.619576 10 1 0 -1.015678 -2.465149 -0.444600 11 6 0 -2.599133 -0.405131 -1.049633 12 6 0 -1.750382 2.071916 0.393217 13 1 0 -1.396232 2.979707 0.857738 14 1 0 -2.718142 2.187515 -0.070728 15 1 0 -2.931616 -1.321942 -1.515966 16 1 0 -3.202394 0.450203 -1.320859 17 16 0 1.386109 0.277340 -0.797756 18 8 0 2.774324 0.386117 -0.464354 19 8 0 0.627135 -0.940236 -1.145481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477749 0.000000 3 C 2.475945 1.392120 0.000000 4 C 2.878175 2.421457 1.410127 0.000000 5 C 2.512241 2.750718 2.400751 1.390110 0.000000 6 C 1.486113 2.498241 2.878679 2.502897 1.487459 7 H 2.195975 1.092232 2.155487 3.412375 3.840011 8 H 3.453539 2.160953 1.091901 2.168056 3.387846 9 H 3.959185 3.404446 2.170295 1.085788 2.160681 10 H 3.490847 3.830586 3.396941 2.164678 1.092294 11 C 2.496898 3.759145 4.215675 3.697644 2.458717 12 C 1.341138 2.458443 3.638547 4.178484 3.772239 13 H 2.134591 2.727443 3.998348 4.820628 4.641718 14 H 2.138154 3.464597 4.551717 4.873690 4.229855 15 H 3.494579 4.627689 4.865103 4.066678 2.721323 16 H 2.789159 4.219941 4.924347 4.618469 3.468353 17 S 2.804807 2.271951 2.716575 3.057202 2.951431 18 O 3.971925 3.002333 3.181571 3.759067 4.061504 19 O 2.954649 2.866634 2.911126 2.519984 1.952114 6 7 8 9 10 6 C 0.000000 7 H 3.476760 0.000000 8 H 3.969104 2.489740 0.000000 9 H 3.480100 4.308068 2.496076 0.000000 10 H 2.204729 4.914839 4.297232 2.511961 0.000000 11 C 1.340987 4.649072 5.304475 4.559583 2.667784 12 C 2.494350 2.677415 4.488675 5.246399 4.671905 13 H 3.491114 2.497183 4.654431 5.865566 5.611360 14 H 2.786800 3.755776 5.462011 5.923164 4.968446 15 H 2.136265 5.587842 5.936026 4.745825 2.474988 16 H 2.137812 4.942029 5.999240 5.541330 3.748178 17 S 3.054549 2.745636 3.360211 3.843060 3.662588 18 O 4.390600 3.113245 3.375978 4.303774 4.742808 19 O 2.441077 3.714429 3.747359 3.205368 2.348495 11 12 13 14 15 11 C 0.000000 12 C 2.989642 0.000000 13 H 4.067206 1.079484 0.000000 14 H 2.773848 1.079428 1.799183 0.000000 15 H 1.080996 4.069221 5.147431 3.801391 0.000000 16 H 1.081241 2.770622 3.795641 2.194443 1.803298 17 S 4.051094 3.804799 4.217212 4.584999 4.660072 18 O 5.462844 4.904112 5.086077 5.793717 6.048231 19 O 3.271748 4.134397 4.844879 4.704126 3.598286 16 17 18 19 16 H 0.000000 17 S 4.621458 0.000000 18 O 6.038117 1.431828 0.000000 19 O 4.077912 1.476294 2.614109 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129999 0.921760 0.251380 2 6 0 0.171475 1.023558 0.943871 3 6 0 0.592945 -0.025473 1.756211 4 6 0 0.165192 -1.339167 1.473911 5 6 0 -0.636369 -1.539287 0.355940 6 6 0 -1.516281 -0.454436 -0.155319 7 1 0 0.559098 2.030917 1.111045 8 1 0 1.346324 0.141649 2.528700 9 1 0 0.576807 -2.178929 2.025552 10 1 0 -0.829157 -2.545212 -0.023606 11 6 0 -2.548499 -0.735088 -0.964027 12 6 0 -1.896973 2.002501 0.045465 13 1 0 -1.614430 2.998215 0.352074 14 1 0 -2.864774 1.968704 -0.431383 15 1 0 -2.808764 -1.738400 -1.270914 16 1 0 -3.208078 0.017094 -1.374221 17 16 0 1.374281 0.267382 -0.829041 18 8 0 2.746962 0.530643 -0.518287 19 8 0 0.708730 -1.042938 -0.968860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5355054 0.9370741 0.8697256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6432410523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996742 0.076805 0.005247 -0.024055 Ang= 9.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729825190507E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106736 0.001008105 -0.000872766 2 6 0.002383393 -0.001391914 0.002639843 3 6 -0.000211460 0.001049710 0.000241049 4 6 -0.001049325 -0.000033508 -0.000406724 5 6 0.000947058 -0.000925084 -0.000127700 6 6 -0.000345644 -0.000288622 -0.001533952 7 1 -0.000195598 0.000063368 0.000116181 8 1 -0.000212219 -0.000042818 0.000019255 9 1 -0.000218268 0.000080981 0.000027427 10 1 0.000837899 -0.000060874 -0.000026886 11 6 -0.000683419 0.000349072 0.001502766 12 6 0.000222445 -0.000502552 -0.000667564 13 1 0.000011804 -0.000003355 0.000004697 14 1 0.000045310 -0.000154044 0.000041775 15 1 0.000083162 0.000000824 -0.000008405 16 1 0.000098433 -0.000070589 0.000122158 17 16 0.000454659 -0.000904550 -0.004465970 18 8 -0.001843775 -0.000016625 0.001783908 19 8 -0.000217722 0.001842476 0.001610910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004465970 RMS 0.001036915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004544845 RMS 0.001002016 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05555 0.00198 0.00862 0.01063 0.01354 Eigenvalues --- 0.01698 0.01808 0.01932 0.01986 0.02122 Eigenvalues --- 0.02535 0.02880 0.03974 0.04416 0.04529 Eigenvalues --- 0.05122 0.06798 0.07940 0.08528 0.08584 Eigenvalues --- 0.08850 0.10183 0.10472 0.10693 0.10804 Eigenvalues --- 0.10912 0.13795 0.14072 0.14822 0.15446 Eigenvalues --- 0.17897 0.19490 0.25987 0.26341 0.26851 Eigenvalues --- 0.26931 0.27245 0.27939 0.27949 0.28091 Eigenvalues --- 0.32351 0.36968 0.37850 0.39054 0.45891 Eigenvalues --- 0.49634 0.57216 0.60551 0.72572 0.75556 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D3 1 -0.77130 -0.20342 0.20053 -0.18967 -0.17364 D27 R19 D14 D24 D28 1 0.17212 0.17107 0.16209 -0.14720 0.14089 RFO step: Lambda0=5.227183095D-06 Lambda=-1.32406053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09941976 RMS(Int)= 0.00222086 Iteration 2 RMS(Cart)= 0.00382980 RMS(Int)= 0.00045860 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00045860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79254 0.00195 0.00000 0.00147 0.00128 2.79382 R2 2.80835 0.00114 0.00000 0.00420 0.00371 2.81206 R3 2.53438 -0.00070 0.00000 -0.00005 -0.00005 2.53433 R4 2.63073 -0.00179 0.00000 -0.00662 -0.00634 2.62439 R5 2.06402 0.00001 0.00000 -0.00094 -0.00094 2.06308 R6 2.66475 0.00012 0.00000 0.00190 0.00239 2.66714 R7 2.06339 -0.00013 0.00000 -0.00008 -0.00008 2.06332 R8 2.62693 0.00001 0.00000 -0.00252 -0.00233 2.62460 R9 2.05184 -0.00013 0.00000 -0.00042 -0.00042 2.05142 R10 2.81089 0.00003 0.00000 0.00218 0.00196 2.81285 R11 2.06414 -0.00014 0.00000 -0.00112 -0.00112 2.06302 R12 3.68896 -0.00016 0.00000 -0.01317 -0.01317 3.67579 R13 2.53410 -0.00062 0.00000 -0.00178 -0.00178 2.53232 R14 2.04279 -0.00002 0.00000 -0.00021 -0.00021 2.04257 R15 2.04325 -0.00014 0.00000 -0.00026 -0.00026 2.04299 R16 2.03993 0.00000 0.00000 -0.00025 -0.00025 2.03968 R17 2.03982 -0.00008 0.00000 -0.00021 -0.00021 2.03961 R18 2.70576 -0.00137 0.00000 -0.00337 -0.00337 2.70239 R19 2.78979 -0.00211 0.00000 -0.00728 -0.00728 2.78251 A1 2.00530 0.00110 0.00000 0.00814 0.00605 2.01135 A2 2.11777 0.00008 0.00000 0.00012 0.00115 2.11891 A3 2.15985 -0.00119 0.00000 -0.00810 -0.00707 2.15278 A4 2.08080 -0.00064 0.00000 0.01157 0.01030 2.09110 A5 2.03512 0.00016 0.00000 -0.00206 -0.00162 2.03350 A6 2.09236 0.00045 0.00000 0.00128 0.00166 2.09402 A7 2.08674 -0.00045 0.00000 0.00303 0.00263 2.08937 A8 2.10178 0.00022 0.00000 0.00005 0.00024 2.10203 A9 2.08693 0.00018 0.00000 -0.00323 -0.00300 2.08392 A10 2.06012 0.00166 0.00000 0.00289 0.00241 2.06253 A11 2.09881 -0.00086 0.00000 -0.00226 -0.00201 2.09679 A12 2.11279 -0.00077 0.00000 0.00006 0.00030 2.11309 A13 2.10893 -0.00063 0.00000 -0.01237 -0.01337 2.09556 A14 2.11040 -0.00102 0.00000 0.00060 0.00104 2.11145 A15 1.68290 0.00256 0.00000 0.01583 0.01591 1.69882 A16 2.03512 0.00158 0.00000 0.00828 0.00873 2.04385 A17 1.55970 -0.00194 0.00000 0.01127 0.01139 1.57109 A18 1.69105 -0.00044 0.00000 -0.01401 -0.01408 1.67696 A19 2.01259 -0.00100 0.00000 0.00276 0.00045 2.01304 A20 2.16389 -0.00016 0.00000 -0.00155 -0.00070 2.16319 A21 2.10597 0.00116 0.00000 0.00014 0.00099 2.10695 A22 2.15410 -0.00002 0.00000 0.00001 0.00001 2.15410 A23 2.15646 -0.00008 0.00000 -0.00050 -0.00050 2.15596 A24 1.97262 0.00010 0.00000 0.00050 0.00050 1.97312 A25 2.15317 0.00008 0.00000 0.00055 0.00055 2.15372 A26 2.15957 -0.00018 0.00000 -0.00099 -0.00099 2.15857 A27 1.97037 0.00010 0.00000 0.00045 0.00045 1.97082 A28 2.23439 0.00105 0.00000 0.00929 0.00929 2.24367 A29 2.06240 0.00084 0.00000 0.01539 0.01539 2.07779 D1 -0.57364 0.00053 0.00000 0.09794 0.09799 -0.47565 D2 2.97414 0.00048 0.00000 0.06996 0.06992 3.04406 D3 2.54362 -0.00001 0.00000 0.10470 0.10476 2.64838 D4 -0.19178 -0.00006 0.00000 0.07672 0.07669 -0.11509 D5 0.14141 -0.00117 0.00000 -0.13098 -0.13103 0.01037 D6 -2.95900 -0.00152 0.00000 -0.16853 -0.16861 -3.12761 D7 -2.97520 -0.00064 0.00000 -0.13806 -0.13808 -3.11328 D8 0.20758 -0.00098 0.00000 -0.17562 -0.17566 0.03192 D9 0.01584 0.00028 0.00000 -0.01048 -0.01044 0.00540 D10 -3.11162 0.00032 0.00000 -0.01133 -0.01129 -3.12290 D11 3.13089 -0.00028 0.00000 -0.00286 -0.00291 3.12798 D12 0.00344 -0.00023 0.00000 -0.00371 -0.00376 -0.00033 D13 0.50057 0.00017 0.00000 -0.01805 -0.01837 0.48221 D14 -2.77487 -0.00020 0.00000 -0.01956 -0.01974 -2.79461 D15 -3.06068 0.00014 0.00000 0.01018 0.01001 -3.05067 D16 -0.05294 -0.00023 0.00000 0.00868 0.00864 -0.04430 D17 0.03515 -0.00078 0.00000 -0.01988 -0.01991 0.01524 D18 3.01634 -0.00065 0.00000 -0.01504 -0.01496 3.00138 D19 -2.97375 -0.00041 0.00000 -0.01864 -0.01879 -2.99254 D20 0.00744 -0.00029 0.00000 -0.01379 -0.01384 -0.00640 D21 -0.48043 -0.00008 0.00000 -0.01922 -0.01894 -0.49936 D22 2.92505 -0.00004 0.00000 -0.00470 -0.00460 2.92045 D23 1.14459 -0.00090 0.00000 0.00177 0.00178 1.14637 D24 2.82291 -0.00020 0.00000 -0.02389 -0.02371 2.79920 D25 -0.05479 -0.00016 0.00000 -0.00937 -0.00938 -0.06417 D26 -1.83525 -0.00102 0.00000 -0.00290 -0.00300 -1.83826 D27 0.37451 0.00054 0.00000 0.09760 0.09740 0.47191 D28 -2.80679 0.00084 0.00000 0.13375 0.13362 -2.67317 D29 -3.02005 0.00015 0.00000 0.08272 0.08265 -2.93740 D30 0.08184 0.00044 0.00000 0.11888 0.11887 0.20071 D31 -1.32028 -0.00124 0.00000 0.07315 0.07315 -1.24713 D32 1.78161 -0.00094 0.00000 0.10931 0.10937 1.89098 D33 -0.93996 -0.00194 0.00000 0.02610 0.02644 -0.91352 D34 1.17132 -0.00268 0.00000 0.01590 0.01555 1.18686 D35 -3.07457 -0.00135 0.00000 0.02503 0.02504 -3.04953 D36 3.11815 0.00011 0.00000 0.01010 0.01008 3.12823 D37 -0.02671 0.00011 0.00000 0.01062 0.01060 -0.01611 D38 0.01984 -0.00020 0.00000 -0.02943 -0.02941 -0.00957 D39 -3.12502 -0.00020 0.00000 -0.02891 -0.02889 3.12928 D40 1.96899 -0.00454 0.00000 -0.10494 -0.10494 1.86404 Item Value Threshold Converged? Maximum Force 0.004545 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.328287 0.001800 NO RMS Displacement 0.099369 0.001200 NO Predicted change in Energy=-7.996219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044685 0.916992 0.385157 2 6 0 0.222746 0.794453 1.136384 3 6 0 0.561276 -0.416268 1.726492 4 6 0 0.077578 -1.622382 1.175721 5 6 0 -0.715050 -1.552076 0.037398 6 6 0 -1.550631 -0.346630 -0.216219 7 1 0 0.661922 1.723120 1.505963 8 1 0 1.296703 -0.452145 2.532728 9 1 0 0.439749 -2.575541 1.548245 10 1 0 -0.943881 -2.447223 -0.544121 11 6 0 -2.672406 -0.432108 -0.944253 12 6 0 -1.686482 2.090216 0.284037 13 1 0 -1.326506 3.004764 0.730159 14 1 0 -2.621140 2.217858 -0.240412 15 1 0 -3.025914 -1.352461 -1.387300 16 1 0 -3.318278 0.410789 -1.147137 17 16 0 1.403208 0.337920 -0.783515 18 8 0 2.762623 0.433208 -0.349992 19 8 0 0.645474 -0.863834 -1.170442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478424 0.000000 3 C 2.481103 1.388767 0.000000 4 C 2.886674 2.421511 1.411391 0.000000 5 C 2.515133 2.755617 2.402521 1.388877 0.000000 6 C 1.488078 2.505288 2.870387 2.493211 1.488494 7 H 2.195121 1.091736 2.153077 3.412170 3.844430 8 H 3.459581 2.158047 1.091860 2.167301 3.388757 9 H 3.969144 3.401996 2.170023 1.085566 2.159560 10 H 3.491656 3.833220 3.397934 2.163699 1.091703 11 C 2.497374 3.770332 4.194023 3.670620 2.459514 12 C 1.341112 2.459806 3.662724 4.205995 3.777671 13 H 2.134769 2.729592 4.032351 4.855971 4.649579 14 H 2.137475 3.465449 4.575490 4.902648 4.233528 15 H 3.495324 4.640260 4.841496 4.034054 2.722077 16 H 2.788080 4.230900 4.898235 4.589258 3.468826 17 S 2.773680 2.299549 2.752778 3.072245 2.955165 18 O 3.907696 2.964926 3.143139 3.709814 4.023137 19 O 2.906522 2.872292 2.932513 2.530293 1.945143 6 7 8 9 10 6 C 0.000000 7 H 3.484992 0.000000 8 H 3.959186 2.487764 0.000000 9 H 3.470301 4.304606 2.492466 0.000000 10 H 2.210917 4.916626 4.297389 2.511751 0.000000 11 C 1.340044 4.665437 5.276706 4.526849 2.684883 12 C 2.491371 2.672614 4.518805 5.280943 4.671794 13 H 3.489657 2.489644 4.699010 5.910052 5.611983 14 H 2.779061 3.751412 5.492606 5.961964 4.966732 15 H 2.135319 5.606274 5.904423 4.703633 2.498863 16 H 2.136555 4.960156 5.965242 5.505090 3.764256 17 S 3.084737 2.776688 3.410721 3.854039 3.650090 18 O 4.385225 3.085675 3.353035 4.248719 4.698164 19 O 2.449677 3.722331 3.782467 3.219243 2.329259 11 12 13 14 15 11 C 0.000000 12 C 2.973694 0.000000 13 H 4.053047 1.079354 0.000000 14 H 2.742324 1.079318 1.799252 0.000000 15 H 1.080884 4.054562 5.133910 3.771787 0.000000 16 H 1.081105 2.744357 3.770955 2.138609 1.803388 17 S 4.150832 3.708961 4.105436 4.474876 4.779024 18 O 5.535472 4.789802 4.949808 5.672909 6.145875 19 O 3.353487 4.034840 4.739941 4.586126 3.710104 16 17 18 19 16 H 0.000000 17 S 4.736028 0.000000 18 O 6.132968 1.430045 0.000000 19 O 4.163716 1.472443 2.614914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074230 0.917139 0.327334 2 6 0 0.203733 0.897944 1.070423 3 6 0 0.591252 -0.250749 1.747925 4 6 0 0.146337 -1.512205 1.297587 5 6 0 -0.658866 -1.558263 0.166876 6 6 0 -1.539769 -0.406319 -0.168757 7 1 0 0.612494 1.867358 1.362034 8 1 0 1.334962 -0.198116 2.545599 9 1 0 0.546153 -2.420281 1.738039 10 1 0 -0.860610 -2.503264 -0.341149 11 6 0 -2.664447 -0.587449 -0.874455 12 6 0 -1.758902 2.055625 0.143879 13 1 0 -1.428064 3.014103 0.513842 14 1 0 -2.702398 2.109210 -0.377532 15 1 0 -2.988583 -1.551245 -1.240984 16 1 0 -3.342206 0.213885 -1.133867 17 16 0 1.382009 0.336090 -0.822699 18 8 0 2.741067 0.512581 -0.414237 19 8 0 0.664615 -0.918009 -1.106722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450154 0.9422628 0.8664006 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8133675444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998619 -0.050072 -0.005147 0.015042 Ang= -6.02 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) = 0.654017599572E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062892 -0.000226825 0.000139517 2 6 -0.000411831 -0.000159593 -0.000045735 3 6 0.000078612 0.000323433 -0.000261277 4 6 -0.000348629 -0.000208880 -0.000041662 5 6 0.000108247 0.000193745 0.000137396 6 6 0.000289154 0.000044601 -0.000021955 7 1 0.000021333 -0.000048094 0.000006109 8 1 0.000030480 0.000005395 0.000005390 9 1 0.000002611 -0.000029014 -0.000019524 10 1 0.000188558 0.000090899 -0.000207339 11 6 -0.000339109 -0.000216337 0.000329614 12 6 0.000174339 0.000220373 -0.000244717 13 1 -0.000008505 -0.000000928 0.000008498 14 1 -0.000004734 0.000030693 -0.000017357 15 1 -0.000005559 0.000008612 -0.000011998 16 1 -0.000033250 0.000003038 -0.000002121 17 16 -0.000257605 -0.000273589 0.000450446 18 8 0.000234622 -0.000025854 -0.000202825 19 8 0.000218376 0.000268326 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450446 RMS 0.000179510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545682 RMS 0.000159485 Search for a saddle point. Step number 7 out of a maximum of 98 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04584 0.00151 0.00883 0.01062 0.01332 Eigenvalues --- 0.01696 0.01812 0.01932 0.01986 0.02124 Eigenvalues --- 0.02538 0.02879 0.03946 0.04417 0.04528 Eigenvalues --- 0.05212 0.06811 0.07940 0.08528 0.08585 Eigenvalues --- 0.08875 0.10193 0.10490 0.10694 0.10806 Eigenvalues --- 0.10929 0.13792 0.14148 0.14865 0.15521 Eigenvalues --- 0.17941 0.19681 0.26000 0.26343 0.26852 Eigenvalues --- 0.26932 0.27260 0.27941 0.27952 0.28092 Eigenvalues --- 0.32437 0.36993 0.37899 0.39116 0.45917 Eigenvalues --- 0.49653 0.57253 0.60606 0.72595 0.75567 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 D27 1 0.77728 -0.20169 0.20022 0.18957 -0.17557 D3 R19 D14 D24 D28 1 0.16746 -0.16358 -0.16128 0.14408 -0.14369 RFO step: Lambda0=8.855691500D-08 Lambda=-2.81215521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08417978 RMS(Int)= 0.00152560 Iteration 2 RMS(Cart)= 0.00266803 RMS(Int)= 0.00030711 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00030711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79382 -0.00034 0.00000 -0.00188 -0.00196 2.79186 R2 2.81206 -0.00018 0.00000 -0.00080 -0.00109 2.81097 R3 2.53433 0.00016 0.00000 0.00095 0.00095 2.53529 R4 2.62439 -0.00016 0.00000 -0.00274 -0.00255 2.62184 R5 2.06308 -0.00003 0.00000 0.00017 0.00017 2.06325 R6 2.66714 0.00012 0.00000 0.00285 0.00314 2.67028 R7 2.06332 0.00002 0.00000 0.00030 0.00030 2.06362 R8 2.62460 -0.00033 0.00000 -0.00223 -0.00213 2.62247 R9 2.05142 0.00002 0.00000 -0.00030 -0.00030 2.05112 R10 2.81285 -0.00008 0.00000 -0.00051 -0.00068 2.81217 R11 2.06302 0.00000 0.00000 -0.00029 -0.00029 2.06273 R12 3.67579 -0.00003 0.00000 0.00702 0.00702 3.68280 R13 2.53232 0.00016 0.00000 -0.00002 -0.00002 2.53230 R14 2.04257 0.00000 0.00000 -0.00015 -0.00015 2.04242 R15 2.04299 0.00002 0.00000 0.00025 0.00025 2.04324 R16 2.03968 0.00000 0.00000 -0.00014 -0.00014 2.03954 R17 2.03961 0.00002 0.00000 0.00002 0.00002 2.03964 R18 2.70239 0.00016 0.00000 -0.00070 -0.00070 2.70170 R19 2.78251 -0.00019 0.00000 -0.00417 -0.00417 2.77834 A1 2.01135 -0.00018 0.00000 -0.00089 -0.00227 2.00908 A2 2.11891 -0.00004 0.00000 0.00018 0.00080 2.11972 A3 2.15278 0.00023 0.00000 0.00099 0.00161 2.15439 A4 2.09110 0.00016 0.00000 0.01034 0.00957 2.10067 A5 2.03350 -0.00005 0.00000 -0.00052 -0.00022 2.03329 A6 2.09402 -0.00009 0.00000 -0.00218 -0.00197 2.09205 A7 2.08937 0.00005 0.00000 0.00195 0.00171 2.09108 A8 2.10203 -0.00002 0.00000 -0.00047 -0.00036 2.10167 A9 2.08392 -0.00002 0.00000 -0.00173 -0.00158 2.08234 A10 2.06253 -0.00026 0.00000 -0.00379 -0.00411 2.05842 A11 2.09679 0.00015 0.00000 0.00095 0.00113 2.09793 A12 2.11309 0.00009 0.00000 0.00237 0.00252 2.11560 A13 2.09556 0.00010 0.00000 -0.00939 -0.01007 2.08549 A14 2.11145 0.00010 0.00000 0.00652 0.00679 2.11823 A15 1.69882 -0.00031 0.00000 -0.00123 -0.00108 1.69773 A16 2.04385 -0.00020 0.00000 0.00134 0.00174 2.04559 A17 1.57109 0.00026 0.00000 0.02465 0.02465 1.59574 A18 1.67696 0.00004 0.00000 -0.01764 -0.01768 1.65928 A19 2.01304 0.00009 0.00000 0.00055 -0.00101 2.01203 A20 2.16319 0.00009 0.00000 0.00262 0.00322 2.16640 A21 2.10695 -0.00018 0.00000 -0.00308 -0.00248 2.10447 A22 2.15410 0.00000 0.00000 0.00068 0.00068 2.15478 A23 2.15596 0.00002 0.00000 -0.00008 -0.00008 2.15588 A24 1.97312 -0.00002 0.00000 -0.00060 -0.00060 1.97252 A25 2.15372 -0.00001 0.00000 0.00015 0.00015 2.15388 A26 2.15857 0.00003 0.00000 0.00022 0.00022 2.15880 A27 1.97082 -0.00002 0.00000 -0.00038 -0.00038 1.97045 A28 2.24367 -0.00018 0.00000 0.00097 0.00097 2.24464 A29 2.07779 -0.00011 0.00000 0.00094 0.00094 2.07873 D1 -0.47565 0.00004 0.00000 0.07837 0.07835 -0.39730 D2 3.04406 -0.00001 0.00000 0.05755 0.05743 3.10149 D3 2.64838 0.00015 0.00000 0.09514 0.09517 2.74355 D4 -0.11509 0.00010 0.00000 0.07432 0.07425 -0.04084 D5 0.01037 -0.00008 0.00000 -0.10702 -0.10692 -0.09655 D6 -3.12761 -0.00009 0.00000 -0.13601 -0.13596 3.01961 D7 -3.11328 -0.00019 0.00000 -0.12415 -0.12411 3.04580 D8 0.03192 -0.00019 0.00000 -0.15314 -0.15315 -0.12122 D9 0.00540 -0.00007 0.00000 -0.01687 -0.01690 -0.01150 D10 -3.12290 -0.00007 0.00000 -0.01692 -0.01695 -3.13986 D11 3.12798 0.00005 0.00000 0.00127 0.00131 3.12929 D12 -0.00033 0.00004 0.00000 0.00122 0.00126 0.00093 D13 0.48221 0.00001 0.00000 -0.01458 -0.01486 0.46734 D14 -2.79461 0.00000 0.00000 -0.01680 -0.01693 -2.81154 D15 -3.05067 0.00007 0.00000 0.00746 0.00725 -3.04342 D16 -0.04430 0.00006 0.00000 0.00524 0.00519 -0.03911 D17 0.01524 0.00008 0.00000 -0.01319 -0.01319 0.00205 D18 3.00138 0.00000 0.00000 -0.01640 -0.01625 2.98513 D19 -2.99254 0.00008 0.00000 -0.01109 -0.01124 -3.00378 D20 -0.00640 0.00001 0.00000 -0.01429 -0.01430 -0.02071 D21 -0.49936 -0.00010 0.00000 -0.01961 -0.01934 -0.51871 D22 2.92045 -0.00009 0.00000 -0.01335 -0.01318 2.90728 D23 1.14637 0.00004 0.00000 0.00683 0.00696 1.15332 D24 2.79920 -0.00003 0.00000 -0.01624 -0.01611 2.78309 D25 -0.06417 -0.00002 0.00000 -0.00998 -0.00994 -0.07411 D26 -1.83826 0.00011 0.00000 0.01021 0.01019 -1.82806 D27 0.47191 0.00018 0.00000 0.08354 0.08351 0.55542 D28 -2.67317 0.00019 0.00000 0.11152 0.11145 -2.56172 D29 -2.93740 0.00022 0.00000 0.07841 0.07849 -2.85891 D30 0.20071 0.00022 0.00000 0.10639 0.10642 0.30713 D31 -1.24713 0.00038 0.00000 0.07135 0.07147 -1.17566 D32 1.89098 0.00039 0.00000 0.09933 0.09940 1.99038 D33 -0.91352 0.00029 0.00000 0.01497 0.01528 -0.89824 D34 1.18686 0.00041 0.00000 0.00906 0.00882 1.19569 D35 -3.04953 0.00025 0.00000 0.01239 0.01231 -3.03723 D36 3.12823 -0.00001 0.00000 0.00731 0.00732 3.13555 D37 -0.01611 -0.00001 0.00000 0.00654 0.00656 -0.00955 D38 -0.00957 -0.00001 0.00000 -0.02317 -0.02318 -0.03275 D39 3.12928 -0.00001 0.00000 -0.02394 -0.02395 3.10533 D40 1.86404 0.00055 0.00000 0.01710 0.01710 1.88114 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.288375 0.001800 NO RMS Displacement 0.084102 0.001200 NO Predicted change in Energy=-1.619603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041619 0.916228 0.369592 2 6 0 0.193096 0.780170 1.169372 3 6 0 0.532170 -0.441194 1.733485 4 6 0 0.081455 -1.640021 1.136503 5 6 0 -0.693229 -1.543802 -0.010866 6 6 0 -1.560219 -0.351067 -0.211502 7 1 0 0.615221 1.702039 1.574398 8 1 0 1.247316 -0.490201 2.557301 9 1 0 0.458392 -2.597415 1.482083 10 1 0 -0.890319 -2.415167 -0.638051 11 6 0 -2.732764 -0.460441 -0.850933 12 6 0 -1.634746 2.106840 0.194730 13 1 0 -1.264179 3.024352 0.625653 14 1 0 -2.537251 2.247419 -0.380314 15 1 0 -3.096779 -1.386026 -1.273928 16 1 0 -3.414045 0.366789 -0.994535 17 16 0 1.431271 0.383404 -0.731404 18 8 0 2.790877 0.467672 -0.297413 19 8 0 0.681658 -0.800928 -1.175280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477390 0.000000 3 C 2.485882 1.387416 0.000000 4 C 2.895489 2.422987 1.413052 0.000000 5 C 2.513538 2.753068 2.400023 1.387750 0.000000 6 C 1.487499 2.502124 2.858180 2.484676 1.488134 7 H 2.194123 1.091824 2.150733 3.412627 3.841952 8 H 3.464583 2.156749 1.092020 2.167944 3.386927 9 H 3.979115 3.402388 2.172081 1.085408 2.159914 10 H 3.483738 3.827629 3.397680 2.166619 1.091550 11 C 2.498974 3.765820 4.164058 3.641585 2.457455 12 C 1.341616 2.459876 3.681816 4.227440 3.775701 13 H 2.135249 2.730501 4.057606 4.881401 4.647491 14 H 2.138070 3.465421 4.595447 4.926514 4.232052 15 H 3.496457 4.635234 4.806924 3.996982 2.719792 16 H 2.791260 4.226683 4.864930 4.559291 3.467103 17 S 2.758855 2.302923 2.750277 3.066811 2.957500 18 O 3.915881 2.999597 3.170542 3.720141 4.033254 19 O 2.881829 2.869835 2.934734 2.531533 1.948855 6 7 8 9 10 6 C 0.000000 7 H 3.483851 0.000000 8 H 3.945615 2.484262 0.000000 9 H 3.462528 4.303304 2.493761 0.000000 10 H 2.211610 4.910496 4.299448 2.519366 0.000000 11 C 1.340036 4.665571 5.240036 4.493673 2.694601 12 C 2.492366 2.670150 4.542317 5.307403 4.657923 13 H 3.490261 2.486116 4.731908 5.941800 5.596882 14 H 2.781225 3.749189 5.517888 5.992897 4.951618 15 H 2.135628 5.606073 5.861056 4.658573 2.516334 16 H 2.136617 4.961582 5.922690 5.469544 3.773003 17 S 3.123901 2.778752 3.407727 3.838138 3.637375 18 O 4.428290 3.124232 3.383710 4.242859 4.688070 19 O 2.481382 3.718869 3.787965 3.215398 2.316353 11 12 13 14 15 11 C 0.000000 12 C 2.981608 0.000000 13 H 4.059659 1.079279 0.000000 14 H 2.755397 1.079330 1.798974 0.000000 15 H 1.080805 4.061356 5.139870 3.783323 0.000000 16 H 1.081238 2.758267 3.782800 2.163979 1.803074 17 S 4.250359 3.637090 4.010195 4.398521 4.891672 18 O 5.628356 4.745021 4.881818 5.618125 6.249342 19 O 3.446652 3.962042 4.654289 4.503972 3.824743 16 17 18 19 16 H 0.000000 17 S 4.852485 0.000000 18 O 6.244775 1.429677 0.000000 19 O 4.262748 1.470234 2.613197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048817 0.914547 0.363983 2 6 0 0.199495 0.799190 1.145707 3 6 0 0.555214 -0.410547 1.724432 4 6 0 0.102340 -1.621831 1.154858 5 6 0 -0.691386 -1.549388 0.018811 6 6 0 -1.568884 -0.365331 -0.187466 7 1 0 0.622394 1.730184 1.528442 8 1 0 1.283883 -0.441545 2.537198 9 1 0 0.490745 -2.571067 1.510109 10 1 0 -0.893191 -2.432262 -0.590524 11 6 0 -2.750919 -0.492321 -0.805820 12 6 0 -1.652063 2.098535 0.179049 13 1 0 -1.280267 3.025298 0.588585 14 1 0 -2.564607 2.224134 -0.383483 15 1 0 -3.115986 -1.426985 -1.207404 16 1 0 -3.439549 0.328341 -0.952033 17 16 0 1.409195 0.378072 -0.768121 18 8 0 2.775095 0.477636 -0.357779 19 8 0 0.659854 -0.817933 -1.180005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645227 0.9396785 0.8539913 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6090501922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 -0.034237 0.001484 0.012497 Ang= -4.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.648226020661E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067089 0.000386711 -0.000334839 2 6 0.000619794 0.000295720 0.000783781 3 6 0.000009044 -0.000449984 0.000251560 4 6 0.000253296 0.000272377 0.000007814 5 6 -0.000259552 -0.000645928 -0.000011697 6 6 -0.000282389 -0.000044364 -0.000422030 7 1 -0.000131653 0.000093255 0.000128568 8 1 -0.000060145 -0.000028662 -0.000017524 9 1 0.000035298 0.000068659 0.000011856 10 1 -0.000114016 -0.000103486 0.000219052 11 6 0.000253869 0.000291769 0.000018367 12 6 -0.000072184 -0.000350616 0.000027647 13 1 0.000010388 -0.000000508 -0.000004136 14 1 0.000012485 -0.000065076 0.000025060 15 1 0.000029848 -0.000011227 -0.000002222 16 1 0.000058313 -0.000013388 0.000030043 17 16 0.000733108 0.000274963 -0.001387660 18 8 -0.000625451 0.000018155 0.000585415 19 8 -0.000402963 0.000011630 0.000090947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387660 RMS 0.000334011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540718 RMS 0.000348118 Search for a saddle point. Step number 8 out of a maximum of 98 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05398 0.00206 0.00956 0.01064 0.01342 Eigenvalues --- 0.01702 0.01825 0.01935 0.01986 0.02130 Eigenvalues --- 0.02539 0.02877 0.03967 0.04419 0.04536 Eigenvalues --- 0.05362 0.06814 0.07948 0.08528 0.08588 Eigenvalues --- 0.08953 0.10202 0.10499 0.10695 0.10807 Eigenvalues --- 0.10942 0.13783 0.14236 0.14872 0.15548 Eigenvalues --- 0.17972 0.19948 0.26002 0.26346 0.26852 Eigenvalues --- 0.26932 0.27263 0.27942 0.27956 0.28094 Eigenvalues --- 0.32673 0.37001 0.37959 0.39123 0.45928 Eigenvalues --- 0.49665 0.57260 0.60638 0.72590 0.75568 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D3 1 0.77405 0.20395 -0.20183 0.19054 0.17600 D27 R19 D14 D24 D28 1 -0.17218 -0.16611 -0.16130 0.14325 -0.14006 RFO step: Lambda0=6.278206989D-06 Lambda=-9.18359392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836199 RMS(Int)= 0.00008499 Iteration 2 RMS(Cart)= 0.00013945 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79186 0.00074 0.00000 0.00094 0.00094 2.79280 R2 2.81097 0.00043 0.00000 0.00097 0.00096 2.81193 R3 2.53529 -0.00035 0.00000 -0.00044 -0.00044 2.53485 R4 2.62184 0.00013 0.00000 0.00115 0.00116 2.62300 R5 2.06325 0.00008 0.00000 -0.00020 -0.00020 2.06305 R6 2.67028 -0.00007 0.00000 -0.00191 -0.00190 2.66838 R7 2.06362 -0.00005 0.00000 -0.00009 -0.00009 2.06353 R8 2.62247 0.00047 0.00000 0.00150 0.00150 2.62397 R9 2.05112 -0.00004 0.00000 0.00005 0.00005 2.05117 R10 2.81217 0.00009 0.00000 0.00079 0.00078 2.81295 R11 2.06273 -0.00002 0.00000 -0.00005 -0.00005 2.06268 R12 3.68280 0.00033 0.00000 -0.01169 -0.01169 3.67112 R13 2.53230 -0.00034 0.00000 -0.00035 -0.00035 2.53196 R14 2.04242 0.00000 0.00000 0.00004 0.00004 2.04247 R15 2.04324 -0.00005 0.00000 -0.00012 -0.00012 2.04312 R16 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 R18 2.70170 -0.00042 0.00000 -0.00002 -0.00002 2.70167 R19 2.77834 0.00005 0.00000 0.00228 0.00228 2.78062 A1 2.00908 0.00038 0.00000 0.00165 0.00159 2.01068 A2 2.11972 0.00010 0.00000 0.00022 0.00024 2.11996 A3 2.15439 -0.00048 0.00000 -0.00187 -0.00185 2.15254 A4 2.10067 -0.00035 0.00000 -0.00234 -0.00237 2.09830 A5 2.03329 0.00012 0.00000 -0.00024 -0.00024 2.03305 A6 2.09205 0.00023 0.00000 0.00064 0.00064 2.09269 A7 2.09108 -0.00008 0.00000 -0.00001 -0.00002 2.09106 A8 2.10167 0.00006 0.00000 -0.00031 -0.00030 2.10137 A9 2.08234 0.00003 0.00000 0.00045 0.00046 2.08280 A10 2.05842 0.00061 0.00000 0.00210 0.00208 2.06050 A11 2.09793 -0.00036 0.00000 -0.00069 -0.00068 2.09725 A12 2.11560 -0.00022 0.00000 -0.00113 -0.00113 2.11448 A13 2.08549 -0.00031 0.00000 0.00174 0.00171 2.08720 A14 2.11823 -0.00018 0.00000 -0.00255 -0.00255 2.11569 A15 1.69773 0.00085 0.00000 0.00362 0.00363 1.70136 A16 2.04559 0.00048 0.00000 0.00040 0.00043 2.04602 A17 1.59574 -0.00056 0.00000 -0.00929 -0.00929 1.58645 A18 1.65928 -0.00026 0.00000 0.00692 0.00692 1.66621 A19 2.01203 -0.00013 0.00000 0.00034 0.00027 2.01230 A20 2.16640 -0.00023 0.00000 -0.00148 -0.00145 2.16495 A21 2.10447 0.00036 0.00000 0.00128 0.00131 2.10578 A22 2.15478 -0.00001 0.00000 -0.00024 -0.00024 2.15454 A23 2.15588 -0.00004 0.00000 -0.00011 -0.00011 2.15577 A24 1.97252 0.00005 0.00000 0.00035 0.00035 1.97287 A25 2.15388 0.00003 0.00000 0.00004 0.00004 2.15392 A26 2.15880 -0.00008 0.00000 -0.00028 -0.00028 2.15852 A27 1.97045 0.00004 0.00000 0.00023 0.00023 1.97068 A28 2.24464 0.00046 0.00000 0.00029 0.00029 2.24493 A29 2.07873 0.00073 0.00000 0.00290 0.00290 2.08163 D1 -0.39730 0.00025 0.00000 -0.01437 -0.01437 -0.41167 D2 3.10149 0.00020 0.00000 -0.00866 -0.00867 3.09283 D3 2.74355 0.00001 0.00000 -0.01845 -0.01845 2.72511 D4 -0.04084 -0.00004 0.00000 -0.01273 -0.01274 -0.05358 D5 -0.09655 -0.00019 0.00000 0.02135 0.02135 -0.07519 D6 3.01961 -0.00031 0.00000 0.02779 0.02780 3.04741 D7 3.04580 0.00006 0.00000 0.02551 0.02551 3.07131 D8 -0.12122 -0.00007 0.00000 0.03196 0.03196 -0.08927 D9 -0.01150 0.00014 0.00000 0.00388 0.00387 -0.00763 D10 -3.13986 0.00015 0.00000 0.00394 0.00394 -3.13592 D11 3.12929 -0.00012 0.00000 -0.00054 -0.00054 3.12875 D12 0.00093 -0.00011 0.00000 -0.00048 -0.00047 0.00046 D13 0.46734 -0.00014 0.00000 0.00200 0.00198 0.46933 D14 -2.81154 -0.00011 0.00000 0.00319 0.00318 -2.80835 D15 -3.04342 -0.00012 0.00000 -0.00411 -0.00412 -3.04754 D16 -0.03911 -0.00010 0.00000 -0.00292 -0.00292 -0.04203 D17 0.00205 -0.00020 0.00000 0.00196 0.00196 0.00401 D18 2.98513 -0.00003 0.00000 0.00380 0.00381 2.98894 D19 -3.00378 -0.00022 0.00000 0.00084 0.00083 -3.00295 D20 -0.02071 -0.00005 0.00000 0.00268 0.00268 -0.01802 D21 -0.51871 0.00021 0.00000 0.00572 0.00574 -0.51297 D22 2.90728 0.00020 0.00000 0.00733 0.00733 2.91461 D23 1.15332 0.00000 0.00000 -0.00266 -0.00265 1.15067 D24 2.78309 0.00005 0.00000 0.00381 0.00382 2.78691 D25 -0.07411 0.00004 0.00000 0.00541 0.00541 -0.06870 D26 -1.82806 -0.00016 0.00000 -0.00458 -0.00457 -1.83263 D27 0.55542 -0.00021 0.00000 -0.01854 -0.01853 0.53688 D28 -2.56172 -0.00007 0.00000 -0.02470 -0.02470 -2.58642 D29 -2.85891 -0.00029 0.00000 -0.02057 -0.02056 -2.87947 D30 0.30713 -0.00016 0.00000 -0.02672 -0.02672 0.28041 D31 -1.17566 -0.00083 0.00000 -0.01756 -0.01755 -1.19321 D32 1.99038 -0.00070 0.00000 -0.02372 -0.02371 1.96667 D33 -0.89824 -0.00055 0.00000 0.00268 0.00271 -0.89553 D34 1.19569 -0.00086 0.00000 0.00331 0.00330 1.19899 D35 -3.03723 -0.00047 0.00000 0.00318 0.00316 -3.03407 D36 3.13555 0.00006 0.00000 -0.00186 -0.00186 3.13369 D37 -0.00955 0.00007 0.00000 -0.00140 -0.00140 -0.01096 D38 -0.03275 -0.00008 0.00000 0.00489 0.00489 -0.02786 D39 3.10533 -0.00007 0.00000 0.00535 0.00535 3.11068 D40 1.88114 -0.00154 0.00000 -0.03028 -0.03028 1.85086 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.060476 0.001800 NO RMS Displacement 0.018364 0.001200 NO Predicted change in Energy=-4.315454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040351 0.916365 0.372793 2 6 0 0.201112 0.783996 1.163610 3 6 0 0.540745 -0.435929 1.731995 4 6 0 0.084022 -1.635722 1.143972 5 6 0 -0.695801 -1.546179 -0.001419 6 6 0 -1.556692 -0.350372 -0.212814 7 1 0 0.624381 1.707425 1.563574 8 1 0 1.259741 -0.482156 2.552548 9 1 0 0.458483 -2.592158 1.494939 10 1 0 -0.901408 -2.424515 -0.615970 11 6 0 -2.719271 -0.453357 -0.870849 12 6 0 -1.645040 2.102900 0.212191 13 1 0 -1.277958 3.020522 0.645865 14 1 0 -2.554365 2.239529 -0.352924 15 1 0 -3.081827 -1.377338 -1.298632 16 1 0 -3.392816 0.377927 -1.026538 17 16 0 1.421995 0.374896 -0.748838 18 8 0 2.776129 0.454884 -0.297328 19 8 0 0.665225 -0.812066 -1.177283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477886 0.000000 3 C 2.485154 1.388031 0.000000 4 C 2.893455 2.422630 1.412045 0.000000 5 C 2.514532 2.755261 2.401338 1.388546 0.000000 6 C 1.488007 2.504239 2.861615 2.486953 1.488548 7 H 2.194327 1.091718 2.151587 3.412431 3.844219 8 H 3.463757 2.157077 1.091971 2.167284 3.388073 9 H 3.976864 3.402122 2.170780 1.085434 2.159983 10 H 3.486895 3.831058 3.398120 2.165793 1.091523 11 C 2.498311 3.768118 4.171667 3.649102 2.458578 12 C 1.341382 2.460281 3.678737 4.223170 3.776567 13 H 2.135065 2.730889 4.053937 4.876854 4.648940 14 H 2.137677 3.465704 4.591804 4.921316 4.231950 15 H 3.496049 4.638070 4.816013 4.006953 2.721101 16 H 2.789647 4.228234 4.872860 4.566650 3.467988 17 S 2.759419 2.305510 2.754737 3.068467 2.955372 18 O 3.902250 2.978820 3.147800 3.700733 4.018223 19 O 2.880834 2.870993 2.936133 2.530698 1.942671 6 7 8 9 10 6 C 0.000000 7 H 3.485278 0.000000 8 H 3.949290 2.485159 0.000000 9 H 3.464527 4.303329 2.492521 0.000000 10 H 2.212239 4.914405 4.299167 2.516613 0.000000 11 C 1.339853 4.666413 5.249097 4.502171 2.693521 12 C 2.491381 2.670750 4.538451 5.302246 4.662223 13 H 3.489692 2.487028 4.726955 5.936187 5.602004 14 H 2.778951 3.749737 5.513324 5.986405 4.955277 15 H 2.135345 5.607492 5.872151 4.670505 2.513332 16 H 2.136332 4.961262 5.932612 5.478298 3.772183 17 S 3.112220 2.785511 3.414677 3.842694 3.640407 18 O 4.407825 3.108349 3.361439 4.227076 4.681534 19 O 2.465822 3.723144 3.791297 3.217489 2.317198 11 12 13 14 15 11 C 0.000000 12 C 2.976810 0.000000 13 H 4.055322 1.079283 0.000000 14 H 2.747194 1.079303 1.799095 0.000000 15 H 1.080827 4.056969 5.135775 3.775487 0.000000 16 H 1.081172 2.750401 3.775297 2.149958 1.803248 17 S 4.225041 3.649147 4.029178 4.409653 4.863847 18 O 5.599398 4.745767 4.889553 5.621585 6.218947 19 O 3.417220 3.970515 4.667822 4.511935 3.791393 16 17 18 19 16 H 0.000000 17 S 4.822814 0.000000 18 O 6.212371 1.429664 0.000000 19 O 4.231608 1.471443 2.614460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051307 0.913736 0.359964 2 6 0 0.205457 0.821027 1.132035 3 6 0 0.571847 -0.377212 1.729203 4 6 0 0.121664 -1.599590 1.184227 5 6 0 -0.679153 -1.553811 0.050800 6 6 0 -1.560122 -0.376278 -0.179606 7 1 0 0.622759 1.761270 1.497619 8 1 0 1.305594 -0.389950 2.537814 9 1 0 0.515428 -2.540326 1.555888 10 1 0 -0.883210 -2.452308 -0.534424 11 6 0 -2.732440 -0.513888 -0.813594 12 6 0 -1.675123 2.086906 0.176026 13 1 0 -1.313326 3.021572 0.576469 14 1 0 -2.595960 2.194876 -0.376510 15 1 0 -3.089520 -1.454678 -1.208047 16 1 0 -3.420075 0.303433 -0.981156 17 16 0 1.398419 0.372898 -0.789266 18 8 0 2.758969 0.484084 -0.364433 19 8 0 0.650864 -0.836033 -1.169782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595003 0.9423243 0.8590185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7806518864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006869 -0.001769 -0.003221 Ang= 0.89 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) = 0.644111602730E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037249 -0.000016547 0.000011398 2 6 -0.000055775 0.000048641 -0.000085209 3 6 -0.000004828 -0.000073085 0.000002754 4 6 0.000103243 0.000015241 0.000061848 5 6 0.000014230 0.000069965 -0.000118044 6 6 -0.000078534 0.000019599 0.000058179 7 1 0.000010287 -0.000014350 -0.000022435 8 1 0.000000602 -0.000001589 0.000001555 9 1 -0.000000783 -0.000001680 0.000002915 10 1 -0.000043366 -0.000012420 0.000016305 11 6 0.000011751 0.000007883 -0.000022492 12 6 -0.000012081 0.000003811 -0.000001785 13 1 -0.000000495 -0.000001620 -0.000000266 14 1 0.000003456 0.000000604 -0.000000197 15 1 -0.000000565 -0.000000342 0.000000510 16 1 0.000001149 0.000001193 -0.000002575 17 16 -0.000047744 0.000105996 0.000198563 18 8 0.000062212 0.000005584 -0.000052130 19 8 -0.000000006 -0.000156883 -0.000048895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198563 RMS 0.000052008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217377 RMS 0.000043952 Search for a saddle point. Step number 9 out of a maximum of 98 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05416 0.00204 0.01015 0.01076 0.01339 Eigenvalues --- 0.01701 0.01829 0.01935 0.01980 0.02128 Eigenvalues --- 0.02526 0.02873 0.03981 0.04419 0.04541 Eigenvalues --- 0.05508 0.06829 0.07957 0.08528 0.08589 Eigenvalues --- 0.09024 0.10204 0.10497 0.10696 0.10807 Eigenvalues --- 0.10939 0.13787 0.14344 0.14873 0.15548 Eigenvalues --- 0.17973 0.20237 0.26003 0.26348 0.26852 Eigenvalues --- 0.26932 0.27266 0.27942 0.27961 0.28094 Eigenvalues --- 0.32923 0.37024 0.37982 0.39141 0.45942 Eigenvalues --- 0.49671 0.57263 0.60655 0.72596 0.75569 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D3 1 0.77301 0.20938 -0.20205 0.19052 0.18203 R19 D27 D14 D24 D28 1 -0.16723 -0.16709 -0.15888 0.13914 -0.13165 RFO step: Lambda0=2.901352037D-07 Lambda=-1.34145180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247103 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79280 -0.00005 0.00000 -0.00009 -0.00009 2.79270 R2 2.81193 -0.00004 0.00000 -0.00007 -0.00007 2.81185 R3 2.53485 0.00001 0.00000 0.00001 0.00001 2.53486 R4 2.62300 0.00007 0.00000 -0.00004 -0.00004 2.62296 R5 2.06305 -0.00002 0.00000 -0.00002 -0.00002 2.06303 R6 2.66838 -0.00005 0.00000 0.00009 0.00009 2.66847 R7 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R8 2.62397 0.00006 0.00000 -0.00007 -0.00007 2.62390 R9 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R10 2.81295 0.00004 0.00000 -0.00002 -0.00002 2.81293 R11 2.06268 0.00001 0.00000 0.00003 0.00003 2.06271 R12 3.67112 -0.00007 0.00000 0.00200 0.00200 3.67311 R13 2.53196 0.00000 0.00000 0.00003 0.00003 2.53199 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R18 2.70167 0.00004 0.00000 0.00004 0.00004 2.70171 R19 2.78062 0.00014 0.00000 0.00004 0.00004 2.78066 A1 2.01068 -0.00001 0.00000 0.00005 0.00005 2.01073 A2 2.11996 0.00001 0.00000 -0.00004 -0.00004 2.11992 A3 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15253 A4 2.09830 0.00003 0.00000 -0.00001 -0.00001 2.09830 A5 2.03305 -0.00001 0.00000 0.00005 0.00005 2.03310 A6 2.09269 -0.00002 0.00000 0.00005 0.00005 2.09274 A7 2.09106 0.00000 0.00000 -0.00006 -0.00006 2.09100 A8 2.10137 0.00000 0.00000 0.00007 0.00007 2.10144 A9 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08279 A10 2.06050 -0.00005 0.00000 0.00001 0.00001 2.06052 A11 2.09725 0.00002 0.00000 -0.00001 -0.00001 2.09724 A12 2.11448 0.00003 0.00000 0.00000 0.00000 2.11448 A13 2.08720 0.00004 0.00000 0.00053 0.00053 2.08772 A14 2.11569 0.00001 0.00000 -0.00010 -0.00010 2.11558 A15 1.70136 -0.00012 0.00000 -0.00110 -0.00110 1.70026 A16 2.04602 -0.00004 0.00000 -0.00034 -0.00034 2.04568 A17 1.58645 0.00003 0.00000 0.00024 0.00024 1.58669 A18 1.66621 0.00008 0.00000 0.00062 0.00062 1.66683 A19 2.01230 -0.00001 0.00000 0.00007 0.00007 2.01237 A20 2.16495 0.00000 0.00000 -0.00006 -0.00006 2.16489 A21 2.10578 0.00001 0.00000 0.00001 0.00001 2.10579 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97288 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24493 -0.00002 0.00000 -0.00005 -0.00005 2.24489 A29 2.08163 -0.00022 0.00000 -0.00087 -0.00087 2.08076 D1 -0.41167 -0.00002 0.00000 -0.00168 -0.00168 -0.41336 D2 3.09283 -0.00002 0.00000 -0.00200 -0.00200 3.09083 D3 2.72511 0.00000 0.00000 -0.00208 -0.00208 2.72302 D4 -0.05358 0.00000 0.00000 -0.00240 -0.00240 -0.05598 D5 -0.07519 0.00002 0.00000 0.00277 0.00277 -0.07243 D6 3.04741 0.00005 0.00000 0.00403 0.00403 3.05144 D7 3.07131 0.00000 0.00000 0.00317 0.00317 3.07448 D8 -0.08927 0.00003 0.00000 0.00443 0.00443 -0.08483 D9 -0.00763 -0.00001 0.00000 0.00043 0.00043 -0.00720 D10 -3.13592 -0.00001 0.00000 0.00040 0.00040 -3.13552 D11 3.12875 0.00001 0.00000 0.00000 0.00000 3.12875 D12 0.00046 0.00001 0.00000 -0.00003 -0.00003 0.00043 D13 0.46933 0.00001 0.00000 0.00009 0.00009 0.46942 D14 -2.80835 0.00000 0.00000 0.00004 0.00004 -2.80831 D15 -3.04754 0.00002 0.00000 0.00041 0.00041 -3.04713 D16 -0.04203 0.00001 0.00000 0.00037 0.00037 -0.04167 D17 0.00401 0.00000 0.00000 0.00022 0.00022 0.00423 D18 2.98894 0.00000 0.00000 0.00026 0.00026 2.98920 D19 -3.00295 0.00001 0.00000 0.00026 0.00026 -3.00269 D20 -0.01802 0.00000 0.00000 0.00030 0.00030 -0.01772 D21 -0.51297 0.00000 0.00000 0.00098 0.00098 -0.51199 D22 2.91461 0.00000 0.00000 0.00073 0.00073 2.91534 D23 1.15067 -0.00002 0.00000 0.00072 0.00072 1.15139 D24 2.78691 0.00001 0.00000 0.00094 0.00094 2.78785 D25 -0.06870 0.00001 0.00000 0.00068 0.00068 -0.06801 D26 -1.83263 -0.00001 0.00000 0.00067 0.00067 -1.83196 D27 0.53688 0.00000 0.00000 -0.00254 -0.00254 0.53435 D28 -2.58642 -0.00003 0.00000 -0.00375 -0.00375 -2.59017 D29 -2.87947 0.00001 0.00000 -0.00226 -0.00226 -2.88173 D30 0.28041 -0.00002 0.00000 -0.00348 -0.00348 0.27694 D31 -1.19321 0.00011 0.00000 -0.00146 -0.00146 -1.19467 D32 1.96667 0.00008 0.00000 -0.00268 -0.00268 1.96399 D33 -0.89553 0.00001 0.00000 -0.00260 -0.00260 -0.89814 D34 1.19899 0.00005 0.00000 -0.00214 -0.00214 1.19685 D35 -3.03407 0.00001 0.00000 -0.00241 -0.00241 -3.03649 D36 3.13369 -0.00001 0.00000 -0.00041 -0.00041 3.13328 D37 -0.01096 -0.00001 0.00000 -0.00049 -0.00049 -0.01144 D38 -0.02786 0.00002 0.00000 0.00092 0.00092 -0.02694 D39 3.11068 0.00002 0.00000 0.00084 0.00084 3.11152 D40 1.85086 0.00015 0.00000 0.00522 0.00522 1.85608 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008674 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-5.256541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040671 0.916272 0.373436 2 6 0 0.201513 0.784116 1.163065 3 6 0 0.541348 -0.435482 1.731979 4 6 0 0.083705 -1.635560 1.145140 5 6 0 -0.696913 -1.546557 0.000298 6 6 0 -1.556790 -0.350305 -0.212613 7 1 0 0.625664 1.707704 1.561695 8 1 0 1.261120 -0.481404 2.551862 9 1 0 0.458033 -2.591890 1.496554 10 1 0 -0.903809 -2.425468 -0.613029 11 6 0 -2.717812 -0.452480 -0.873550 12 6 0 -1.646424 2.102507 0.214580 13 1 0 -1.279475 3.020023 0.648598 14 1 0 -2.556518 2.238969 -0.349331 15 1 0 -3.080084 -1.376288 -1.301962 16 1 0 -3.390279 0.379321 -1.031128 17 16 0 1.421275 0.373641 -0.749194 18 8 0 2.776376 0.456273 -0.301008 19 8 0 0.666047 -0.814739 -1.176502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477836 0.000000 3 C 2.485087 1.388009 0.000000 4 C 2.893371 2.422608 1.412093 0.000000 5 C 2.514544 2.755219 2.401354 1.388506 0.000000 6 C 1.487969 2.504202 2.861971 2.487288 1.488536 7 H 2.194309 1.091708 2.151592 3.412426 3.844137 8 H 3.463708 2.157096 1.091965 2.167314 3.388056 9 H 3.976771 3.402121 2.170820 1.085439 2.159954 10 H 3.486986 3.831145 3.398174 2.165709 1.091540 11 C 2.498252 3.768213 4.172673 3.650108 2.458587 12 C 1.341390 2.460214 3.678347 4.222847 3.776660 13 H 2.135066 2.730802 4.053347 4.876399 4.649013 14 H 2.137689 3.465642 4.591439 4.920996 4.232090 15 H 3.495998 4.638166 4.817125 4.008129 2.721099 16 H 2.789584 4.228393 4.874049 4.567763 3.468007 17 S 2.759696 2.305004 2.754119 3.068303 2.955608 18 O 3.903373 2.980086 3.150176 3.703726 4.020677 19 O 2.882983 2.871533 2.935753 2.530393 1.943727 6 7 8 9 10 6 C 0.000000 7 H 3.485208 0.000000 8 H 3.949699 2.485242 0.000000 9 H 3.464890 4.303353 2.492543 0.000000 10 H 2.212016 4.914450 4.299167 2.516476 0.000000 11 C 1.339869 4.666439 5.250351 4.503383 2.692797 12 C 2.491349 2.670763 4.537984 5.301845 4.662507 13 H 3.489656 2.487063 4.726206 5.935615 5.602338 14 H 2.778937 3.749739 5.512867 5.985984 4.955598 15 H 2.135356 5.607505 5.873571 4.672008 2.512286 16 H 2.136353 4.961364 5.934153 5.479669 3.771496 17 S 3.111412 2.784408 3.413755 3.842602 3.641369 18 O 4.408481 3.108263 3.363645 4.230513 4.684607 19 O 2.466938 3.723180 3.790240 3.216639 2.318706 11 12 13 14 15 11 C 0.000000 12 C 2.976552 0.000000 13 H 4.055124 1.079286 0.000000 14 H 2.746766 1.079300 1.799096 0.000000 15 H 1.080832 4.056759 5.135604 3.775144 0.000000 16 H 1.081173 2.749944 3.774955 2.149023 1.803256 17 S 4.222556 3.650838 4.031279 4.411595 4.861073 18 O 5.598190 4.747323 4.891267 5.623175 6.217581 19 O 3.416652 3.974035 4.671343 4.516001 3.790063 16 17 18 19 16 H 0.000000 17 S 4.819810 0.000000 18 O 6.210204 1.429685 0.000000 19 O 4.230921 1.471464 2.614469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052095 0.913854 0.359294 2 6 0 0.205029 0.822650 1.130862 3 6 0 0.571843 -0.374480 1.729943 4 6 0 0.121546 -1.597865 1.187202 5 6 0 -0.679518 -1.554113 0.053918 6 6 0 -1.559891 -0.376775 -0.179660 7 1 0 0.622613 1.763571 1.494338 8 1 0 1.305963 -0.385789 2.538231 9 1 0 0.515400 -2.537938 1.560458 10 1 0 -0.884170 -2.453846 -0.529227 11 6 0 -2.730346 -0.514783 -0.817027 12 6 0 -1.677349 2.086310 0.175632 13 1 0 -1.316268 3.021439 0.575648 14 1 0 -2.598709 2.193187 -0.376239 15 1 0 -3.086567 -1.455967 -1.211334 16 1 0 -3.417208 0.302551 -0.987677 17 16 0 1.398016 0.371686 -0.789153 18 8 0 2.759184 0.486437 -0.367192 19 8 0 0.652738 -0.839309 -1.167648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588067 0.9421648 0.8590052 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620078726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000629 0.000128 -0.000206 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) = 0.644063026806E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006204 -0.000007704 0.000003574 2 6 -0.000000968 0.000015945 -0.000005169 3 6 0.000006344 -0.000025130 0.000003730 4 6 0.000016858 0.000006574 0.000005871 5 6 -0.000020651 0.000001899 -0.000004873 6 6 0.000015009 0.000000113 -0.000006479 7 1 -0.000002612 0.000002752 0.000006990 8 1 -0.000002213 0.000000010 0.000002804 9 1 -0.000001344 -0.000000727 0.000002843 10 1 -0.000002612 -0.000001575 0.000002889 11 6 -0.000003686 -0.000004167 0.000001988 12 6 0.000006064 0.000004770 -0.000003583 13 1 -0.000000068 0.000000449 -0.000000009 14 1 -0.000000567 0.000000974 -0.000000900 15 1 -0.000000081 0.000000180 -0.000000517 16 1 -0.000001051 0.000000144 -0.000000324 17 16 0.000008640 0.000017050 -0.000006858 18 8 -0.000004084 0.000000216 0.000004669 19 8 -0.000006775 -0.000011773 -0.000006645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025130 RMS 0.000007322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016463 RMS 0.000005248 Search for a saddle point. Step number 10 out of a maximum of 98 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05199 0.00219 0.01009 0.01131 0.01251 Eigenvalues --- 0.01703 0.01825 0.01932 0.01979 0.02115 Eigenvalues --- 0.02424 0.02869 0.03965 0.04419 0.04542 Eigenvalues --- 0.05583 0.06813 0.07980 0.08528 0.08588 Eigenvalues --- 0.08935 0.10205 0.10497 0.10694 0.10807 Eigenvalues --- 0.10939 0.13792 0.14420 0.14873 0.15557 Eigenvalues --- 0.17986 0.20743 0.26003 0.26357 0.26852 Eigenvalues --- 0.26932 0.27265 0.27943 0.27964 0.28095 Eigenvalues --- 0.33028 0.37034 0.38008 0.39150 0.45938 Eigenvalues --- 0.49678 0.57266 0.60683 0.72597 0.75569 Eigenvalues --- 0.77083 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D21 D3 1 0.78040 -0.20136 0.19958 0.18002 0.16949 D27 R19 D14 R6 D24 1 -0.16574 -0.16520 -0.16075 0.12968 0.12898 RFO step: Lambda0=1.988546446D-10 Lambda=-2.49564481D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046049 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79270 0.00001 0.00000 0.00000 0.00000 2.79271 R2 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R3 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R4 2.62296 0.00002 0.00000 0.00004 0.00004 2.62299 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R7 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R8 2.62390 0.00002 0.00000 0.00003 0.00003 2.62393 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67311 0.00001 0.00000 -0.00016 -0.00016 3.67295 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78066 0.00002 0.00000 0.00005 0.00005 2.78071 A1 2.01073 0.00000 0.00000 0.00000 0.00000 2.01073 A2 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11990 A3 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A4 2.09830 0.00000 0.00000 0.00005 0.00005 2.09835 A5 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A6 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A7 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A8 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A9 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A10 2.06052 0.00001 0.00000 0.00001 0.00001 2.06053 A11 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A12 2.11448 0.00000 0.00000 0.00000 0.00000 2.11448 A13 2.08772 0.00000 0.00000 -0.00003 -0.00003 2.08770 A14 2.11558 0.00000 0.00000 -0.00003 -0.00003 2.11555 A15 1.70026 0.00001 0.00000 0.00006 0.00006 1.70032 A16 2.04568 0.00000 0.00000 0.00002 0.00002 2.04570 A17 1.58669 -0.00001 0.00000 -0.00003 -0.00003 1.58666 A18 1.66683 0.00000 0.00000 0.00011 0.00011 1.66694 A19 2.01237 0.00000 0.00000 -0.00001 -0.00001 2.01236 A20 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10577 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 A29 2.08076 0.00000 0.00000 0.00005 0.00005 2.08081 D1 -0.41336 0.00000 0.00000 0.00045 0.00045 -0.41290 D2 3.09083 0.00000 0.00000 0.00049 0.00049 3.09131 D3 2.72302 0.00000 0.00000 0.00065 0.00065 2.72368 D4 -0.05598 0.00000 0.00000 0.00069 0.00069 -0.05529 D5 -0.07243 0.00000 0.00000 -0.00054 -0.00054 -0.07297 D6 3.05144 -0.00001 0.00000 -0.00064 -0.00064 3.05079 D7 3.07448 0.00000 0.00000 -0.00075 -0.00075 3.07373 D8 -0.08483 -0.00001 0.00000 -0.00085 -0.00085 -0.08568 D9 -0.00720 0.00000 0.00000 -0.00016 -0.00016 -0.00735 D10 -3.13552 0.00000 0.00000 -0.00015 -0.00015 -3.13566 D11 3.12875 0.00000 0.00000 0.00006 0.00006 3.12881 D12 0.00043 0.00000 0.00000 0.00007 0.00007 0.00050 D13 0.46942 0.00000 0.00000 -0.00009 -0.00009 0.46933 D14 -2.80831 0.00000 0.00000 -0.00001 -0.00001 -2.80832 D15 -3.04713 0.00000 0.00000 -0.00012 -0.00012 -3.04724 D16 -0.04167 0.00000 0.00000 -0.00004 -0.00004 -0.04170 D17 0.00423 0.00000 0.00000 -0.00016 -0.00016 0.00407 D18 2.98920 0.00000 0.00000 -0.00006 -0.00006 2.98914 D19 -3.00269 -0.00001 0.00000 -0.00024 -0.00024 -3.00293 D20 -0.01772 0.00000 0.00000 -0.00014 -0.00014 -0.01785 D21 -0.51199 0.00000 0.00000 0.00005 0.00005 -0.51194 D22 2.91534 0.00000 0.00000 0.00020 0.00020 2.91553 D23 1.15139 0.00000 0.00000 0.00004 0.00004 1.15143 D24 2.78785 0.00000 0.00000 -0.00006 -0.00006 2.78779 D25 -0.06801 0.00000 0.00000 0.00009 0.00009 -0.06792 D26 -1.83196 -0.00001 0.00000 -0.00006 -0.00006 -1.83202 D27 0.53435 0.00000 0.00000 0.00032 0.00032 0.53467 D28 -2.59017 0.00000 0.00000 0.00042 0.00042 -2.58975 D29 -2.88173 0.00000 0.00000 0.00017 0.00017 -2.88156 D30 0.27694 0.00000 0.00000 0.00027 0.00027 0.27720 D31 -1.19467 -0.00001 0.00000 0.00028 0.00028 -1.19439 D32 1.96399 -0.00001 0.00000 0.00037 0.00037 1.96437 D33 -0.89814 -0.00001 0.00000 0.00014 0.00014 -0.89800 D34 1.19685 -0.00001 0.00000 0.00011 0.00011 1.19696 D35 -3.03649 -0.00001 0.00000 0.00014 0.00014 -3.03635 D36 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D37 -0.01144 0.00000 0.00000 0.00000 0.00000 -0.01144 D38 -0.02694 0.00000 0.00000 -0.00010 -0.00010 -0.02704 D39 3.11152 0.00000 0.00000 -0.00010 -0.00010 3.11142 D40 1.85608 -0.00001 0.00000 -0.00029 -0.00029 1.85579 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.237880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 -DE/DX = 0.0 ! ! R2 R(1,6) 1.488 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.388 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4121 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9437 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2061 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.4623 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.3309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2235 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.4883 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9052 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8054 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.4035 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0589 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.1628 -DE/DX = 0.0 ! ! A12 A(5,4,9) 121.151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6177 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.214 -DE/DX = 0.0 ! ! A15 A(4,5,19) 97.4178 -DE/DX = 0.0 ! ! A16 A(6,5,10) 117.2086 -DE/DX = 0.0 ! ! A17 A(6,5,19) 90.9107 -DE/DX = 0.0 ! ! A18 A(10,5,19) 95.5022 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.3005 -DE/DX = 0.0 ! ! A20 A(1,6,11) 124.0391 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.6526 -DE/DX = 0.0 ! ! A22 A(6,11,15) 123.4454 -DE/DX = 0.0 ! ! A23 A(6,11,16) 123.5169 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0375 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.4098 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.6746 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9117 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6226 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -23.6836 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 177.0914 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 156.0178 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -3.2072 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -4.1499 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 174.8346 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 176.155 -DE/DX = 0.0 ! ! D8 D(12,1,6,11) -4.8606 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) -0.4123 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.6518 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) 179.2643 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) 0.0248 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 26.8956 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -160.9043 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -174.5875 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -2.3874 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2421 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 171.2685 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -172.0416 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.0152 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3347 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 167.0365 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 65.9698 -DE/DX = 0.0 ! ! D24 D(9,4,5,6) 159.7318 -DE/DX = 0.0 ! ! D25 D(9,4,5,10) -3.897 -DE/DX = 0.0 ! ! D26 D(9,4,5,19) -104.9636 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 30.6158 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -148.406 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) -165.1109 -DE/DX = 0.0 ! ! D30 D(10,5,6,11) 15.8673 -DE/DX = 0.0 ! ! D31 D(19,5,6,1) -68.4496 -DE/DX = 0.0 ! ! D32 D(19,5,6,11) 112.5286 -DE/DX = 0.0 ! ! D33 D(4,5,19,17) -51.4595 -DE/DX = 0.0 ! ! D34 D(6,5,19,17) 68.5745 -DE/DX = 0.0 ! ! D35 D(10,5,19,17) -173.9779 -DE/DX = 0.0 ! ! D36 D(1,6,11,15) 179.5239 -DE/DX = 0.0 ! ! D37 D(1,6,11,16) -0.6555 -DE/DX = 0.0 ! ! D38 D(5,6,11,15) -1.5434 -DE/DX = 0.0 ! ! D39 D(5,6,11,16) 178.2772 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) 106.3456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040671 0.916272 0.373436 2 6 0 0.201513 0.784116 1.163065 3 6 0 0.541348 -0.435482 1.731979 4 6 0 0.083705 -1.635560 1.145140 5 6 0 -0.696913 -1.546557 0.000298 6 6 0 -1.556790 -0.350305 -0.212613 7 1 0 0.625664 1.707704 1.561695 8 1 0 1.261120 -0.481404 2.551862 9 1 0 0.458033 -2.591890 1.496554 10 1 0 -0.903809 -2.425468 -0.613029 11 6 0 -2.717812 -0.452480 -0.873550 12 6 0 -1.646424 2.102507 0.214580 13 1 0 -1.279475 3.020023 0.648598 14 1 0 -2.556518 2.238969 -0.349331 15 1 0 -3.080084 -1.376288 -1.301962 16 1 0 -3.390279 0.379321 -1.031128 17 16 0 1.421275 0.373641 -0.749194 18 8 0 2.776376 0.456273 -0.301008 19 8 0 0.666047 -0.814739 -1.176502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477836 0.000000 3 C 2.485087 1.388009 0.000000 4 C 2.893371 2.422608 1.412093 0.000000 5 C 2.514544 2.755219 2.401354 1.388506 0.000000 6 C 1.487969 2.504202 2.861971 2.487288 1.488536 7 H 2.194309 1.091708 2.151592 3.412426 3.844137 8 H 3.463708 2.157096 1.091965 2.167314 3.388056 9 H 3.976771 3.402121 2.170820 1.085439 2.159954 10 H 3.486986 3.831145 3.398174 2.165709 1.091540 11 C 2.498252 3.768213 4.172673 3.650108 2.458587 12 C 1.341390 2.460214 3.678347 4.222847 3.776660 13 H 2.135066 2.730802 4.053347 4.876399 4.649013 14 H 2.137689 3.465642 4.591439 4.920996 4.232090 15 H 3.495998 4.638166 4.817125 4.008129 2.721099 16 H 2.789584 4.228393 4.874049 4.567763 3.468007 17 S 2.759696 2.305004 2.754119 3.068303 2.955608 18 O 3.903373 2.980086 3.150176 3.703726 4.020677 19 O 2.882983 2.871533 2.935753 2.530393 1.943727 6 7 8 9 10 6 C 0.000000 7 H 3.485208 0.000000 8 H 3.949699 2.485242 0.000000 9 H 3.464890 4.303353 2.492543 0.000000 10 H 2.212016 4.914450 4.299167 2.516476 0.000000 11 C 1.339869 4.666439 5.250351 4.503383 2.692797 12 C 2.491349 2.670763 4.537984 5.301845 4.662507 13 H 3.489656 2.487063 4.726206 5.935615 5.602338 14 H 2.778937 3.749739 5.512867 5.985984 4.955598 15 H 2.135356 5.607505 5.873571 4.672008 2.512286 16 H 2.136353 4.961364 5.934153 5.479669 3.771496 17 S 3.111412 2.784408 3.413755 3.842602 3.641369 18 O 4.408481 3.108263 3.363645 4.230513 4.684607 19 O 2.466938 3.723180 3.790240 3.216639 2.318706 11 12 13 14 15 11 C 0.000000 12 C 2.976552 0.000000 13 H 4.055124 1.079286 0.000000 14 H 2.746766 1.079300 1.799096 0.000000 15 H 1.080832 4.056759 5.135604 3.775144 0.000000 16 H 1.081173 2.749944 3.774955 2.149023 1.803256 17 S 4.222556 3.650838 4.031279 4.411595 4.861073 18 O 5.598190 4.747323 4.891267 5.623175 6.217581 19 O 3.416652 3.974035 4.671343 4.516001 3.790063 16 17 18 19 16 H 0.000000 17 S 4.819810 0.000000 18 O 6.210204 1.429685 0.000000 19 O 4.230921 1.471464 2.614469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052095 0.913854 0.359294 2 6 0 0.205029 0.822650 1.130862 3 6 0 0.571843 -0.374480 1.729943 4 6 0 0.121546 -1.597865 1.187202 5 6 0 -0.679518 -1.554113 0.053918 6 6 0 -1.559891 -0.376775 -0.179660 7 1 0 0.622613 1.763571 1.494338 8 1 0 1.305963 -0.385789 2.538231 9 1 0 0.515400 -2.537938 1.560458 10 1 0 -0.884170 -2.453846 -0.529227 11 6 0 -2.730346 -0.514783 -0.817027 12 6 0 -1.677349 2.086310 0.175632 13 1 0 -1.316268 3.021439 0.575648 14 1 0 -2.598709 2.193187 -0.376239 15 1 0 -3.086567 -1.455967 -1.211334 16 1 0 -3.417208 0.302551 -0.987677 17 16 0 1.398016 0.371686 -0.789153 18 8 0 2.759184 0.486437 -0.367192 19 8 0 0.652738 -0.839309 -1.167648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588067 0.9421648 0.8590052 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 1 1 C 1S 0.09588 -0.31216 -0.20575 -0.29253 -0.33515 2 1PX 0.03572 -0.02284 0.00692 0.14019 -0.05892 3 1PY -0.02632 0.06633 0.01797 -0.06297 -0.17934 4 1PZ 0.00355 -0.00084 -0.00966 0.08624 -0.06563 5 2 C 1S 0.14402 -0.26342 -0.17430 0.14109 -0.34805 6 1PX 0.01458 0.06248 0.03114 0.09308 0.05652 7 1PY -0.04764 0.08565 0.03550 -0.13495 -0.03348 8 1PZ -0.03493 0.02205 -0.00343 0.08537 0.01379 9 3 C 1S 0.13046 -0.26548 -0.16750 0.38707 -0.13403 10 1PX -0.01133 0.06620 0.03452 -0.02424 0.00242 11 1PY 0.01375 0.00100 -0.01108 -0.04456 -0.13035 12 1PZ -0.05635 0.08340 0.03588 -0.05442 0.00751 13 4 C 1S 0.10121 -0.27314 -0.14403 0.35309 0.16297 14 1PX 0.00171 0.03621 0.02180 0.02676 -0.07558 15 1PY 0.04796 -0.09251 -0.04755 0.08848 -0.04922 16 1PZ -0.02359 0.05767 0.00842 0.00731 -0.09753 17 5 C 1S 0.08924 -0.31019 -0.14156 0.10931 0.37112 18 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 19 1PY 0.03929 -0.09048 -0.02807 -0.04160 0.01021 20 1PZ 0.01719 -0.04563 -0.04840 0.11702 -0.00385 21 6 C 1S 0.07716 -0.33120 -0.20274 -0.31862 0.28878 22 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07022 23 1PY 0.00484 -0.00402 -0.01206 -0.08991 -0.19276 24 1PZ 0.01454 -0.03319 -0.02213 0.06783 -0.07191 25 7 H 1S 0.04679 -0.07390 -0.06401 0.03669 -0.16196 26 8 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05681 27 9 H 1S 0.02615 -0.07595 -0.04270 0.13013 0.06587 28 10 H 1S 0.02157 -0.09745 -0.04473 0.02225 0.17207 29 11 C 1S 0.01832 -0.14984 -0.12288 -0.34724 0.30606 30 1PX 0.01550 -0.07820 -0.04866 -0.08862 0.09070 31 1PY 0.00215 -0.00975 -0.00986 -0.04358 -0.04502 32 1PZ 0.00751 -0.04286 -0.03233 -0.05189 0.03920 33 12 C 1S 0.02723 -0.13589 -0.11837 -0.31355 -0.33672 34 1PX 0.01406 -0.03619 -0.02344 -0.02112 -0.08538 35 1PY -0.01844 0.07559 0.05402 0.10384 0.07285 36 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03916 37 13 H 1S 0.00968 -0.04319 -0.04044 -0.10476 -0.14794 38 14 H 1S 0.00720 -0.04804 -0.04423 -0.14005 -0.10425 39 15 H 1S 0.00530 -0.04992 -0.04144 -0.11963 0.14040 40 16 H 1S 0.00557 -0.05134 -0.04642 -0.15123 0.08966 41 17 S 1S 0.60944 0.10621 0.09997 -0.04456 -0.02019 42 1PX 0.12716 0.26907 -0.26936 -0.00181 0.05263 43 1PY -0.16394 0.07774 -0.24176 0.01690 -0.02015 44 1PZ 0.06225 0.02615 -0.14666 0.04498 -0.02508 45 1D 0 -0.04561 -0.01299 -0.01209 0.00825 -0.00665 46 1D+1 0.04291 0.02580 -0.00208 -0.00744 0.00661 47 1D-1 0.02212 -0.00051 0.02328 -0.00651 -0.00422 48 1D+2 0.03775 0.04199 -0.05629 -0.00151 0.00713 49 1D-2 0.05146 -0.00475 0.04210 -0.00735 0.00321 50 18 O 1S 0.46266 0.40690 -0.38590 -0.02776 0.07632 51 1PX -0.25080 -0.14056 0.09905 0.01003 -0.00910 52 1PY -0.04859 -0.00715 -0.02092 0.00251 -0.00685 53 1PZ -0.07105 -0.05441 0.01868 0.01521 -0.01368 54 19 O 1S 0.38065 -0.21635 0.61723 -0.07584 0.03547 55 1PX 0.12128 0.03940 0.10591 -0.01915 -0.03752 56 1PY 0.16590 -0.03564 0.17026 -0.03686 -0.03340 57 1PZ 0.08643 -0.05813 0.03286 0.02406 0.02384 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.13671 -0.13259 -0.22261 -0.01157 -0.20529 2 1PX 0.08559 -0.19032 0.12497 0.08287 -0.15210 3 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0.01440 0.05173 -0.27504 -0.00480 -0.16360 24 1PZ -0.09964 -0.09097 -0.11051 -0.01142 -0.00686 25 7 H 1S 0.11843 -0.10621 0.24488 0.03029 -0.06849 26 8 H 1S 0.15101 0.17474 -0.01381 -0.11609 0.17400 27 9 H 1S -0.12288 0.19088 -0.04570 0.08857 -0.18386 28 10 H 1S -0.14885 -0.08233 0.24118 -0.00360 0.06487 29 11 C 1S 0.36802 0.26028 0.17629 0.10774 -0.22135 30 1PX 0.01917 -0.08249 -0.11015 -0.07721 0.20025 31 1PY 0.00186 0.03995 -0.12437 -0.01262 -0.03567 32 1PZ 0.01034 -0.03107 -0.08884 -0.03647 0.08864 33 12 C 1S -0.31830 0.32228 0.18889 -0.03277 0.23913 34 1PX -0.02457 -0.07426 0.01258 0.03133 -0.14379 35 1PY 0.02426 0.04526 0.17897 0.01056 0.16586 36 1PZ -0.00798 -0.03196 0.03866 0.00526 -0.06505 37 13 H 1S -0.14104 0.15066 0.19036 -0.00353 0.15957 38 14 H 1S -0.12580 0.20262 0.08859 -0.02811 0.20767 39 15 H 1S 0.16220 0.12233 0.18648 0.08051 -0.14875 40 16 H 1S 0.15698 0.17645 0.08390 0.07623 -0.19597 41 17 S 1S 0.03620 -0.02965 -0.05048 0.48304 0.18338 42 1PX -0.03573 0.03718 0.00153 -0.07597 -0.00604 43 1PY 0.00529 -0.05087 0.02055 0.04412 0.00631 44 1PZ 0.02395 -0.05013 0.04849 0.00852 -0.00185 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00343 -0.00859 0.00190 47 1D-1 0.00463 0.00403 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01230 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00298 0.00176 50 18 O 1S -0.07646 0.00482 0.03295 -0.46374 -0.18795 51 1PX -0.00414 0.01111 0.01149 -0.22392 -0.10925 52 1PY 0.00241 -0.01338 0.00992 -0.00812 -0.01135 53 1PZ 0.01258 -0.01123 0.02395 -0.05704 -0.02902 54 19 O 1S -0.03829 0.04949 0.10107 -0.46683 -0.17058 55 1PX 0.03847 0.07466 -0.06049 0.15647 0.00894 56 1PY 0.04797 0.00617 -0.09043 0.24152 0.09268 57 1PZ -0.03253 -0.03576 0.01859 0.06511 0.03334 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.09974 0.02619 -0.20391 -0.05263 0.00968 2 1PX 0.05172 -0.22605 0.00400 0.13469 0.01237 3 1PY -0.13609 -0.09908 -0.15456 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43 1PY -0.02531 0.01403 -0.03429 0.16492 -0.18628 44 1PZ 0.08926 0.11888 -0.03156 0.37478 0.03911 45 1D 0 -0.00047 0.00588 0.00421 0.01051 0.00123 46 1D+1 -0.00697 -0.00233 0.00040 0.00455 -0.00198 47 1D-1 -0.01288 -0.01428 0.01516 -0.03001 0.01066 48 1D+2 0.00108 0.00136 -0.01899 0.02443 -0.05892 49 1D-2 0.00368 -0.00881 0.00337 0.00580 0.03259 50 18 O 1S 0.05704 -0.07674 0.07437 -0.02911 0.33212 51 1PX 0.03924 -0.09265 0.09431 -0.14362 0.45360 52 1PY -0.01042 -0.00728 0.00003 0.10532 -0.06800 53 1PZ 0.05966 0.04844 0.02215 0.24991 0.28063 54 19 O 1S -0.02231 0.02101 0.01661 0.08211 -0.25921 55 1PX -0.04838 -0.04884 0.10754 -0.35973 0.10636 56 1PY 0.00081 -0.11714 0.04658 -0.12857 0.44972 57 1PZ 0.12381 0.10724 -0.06722 0.28550 0.21325 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 1 1 C 1S 0.01060 -0.04799 -0.03314 -0.04105 0.04609 2 1PX 0.12809 -0.17919 -0.06598 0.10311 -0.08192 3 1PY -0.27203 0.16216 0.21255 0.05916 -0.08454 4 1PZ -0.01751 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0.12619 44 1PZ -0.22101 -0.02566 -0.15133 -0.07983 0.05242 45 1D 0 -0.00460 -0.00826 0.00578 -0.00755 0.00089 46 1D+1 0.00499 0.01030 0.00520 -0.00602 0.02153 47 1D-1 0.02490 0.00604 0.03029 0.00412 0.00907 48 1D+2 0.04145 0.01004 0.01759 0.00294 0.00731 49 1D-2 0.03847 0.02297 0.06945 0.02529 0.04160 50 18 O 1S 0.02667 -0.03050 0.11479 0.05536 -0.00252 51 1PX 0.02001 -0.06219 0.13241 0.08922 -0.07649 52 1PY 0.26601 0.11153 0.40082 0.11131 0.21155 53 1PZ -0.18413 -0.03850 -0.05312 -0.04805 0.08917 54 19 O 1S 0.06364 0.05265 0.02820 -0.03306 0.05503 55 1PX -0.22426 -0.07816 -0.23854 -0.07219 -0.09810 56 1PY 0.13524 0.00682 0.23934 0.11072 0.02666 57 1PZ -0.27271 -0.00756 -0.20861 0.00311 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 1 1 C 1S -0.00354 -0.06105 -0.02315 0.01049 -0.01264 2 1PX -0.05332 -0.22200 -0.00704 -0.30690 0.14584 3 1PY 0.01728 0.13848 0.11378 -0.20497 0.14918 4 1PZ 0.22578 -0.05507 0.34612 0.08160 -0.10401 5 2 C 1S 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624148 Mulliken charges: 1 1 C 0.099420 2 C -0.349647 3 C 0.003116 4 C -0.353736 5 C 0.122830 6 C -0.008086 7 H 0.171408 8 H 0.146565 9 H 0.172578 10 H 0.145138 11 C -0.327583 12 C -0.400744 13 H 0.161326 14 H 0.161894 15 H 0.158194 16 H 0.160327 17 S 1.189846 18 O -0.628696 19 O -0.624148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099420 2 C -0.178240 3 C 0.149680 4 C -0.181158 5 C 0.267969 6 C -0.008086 11 C -0.009062 12 C -0.077524 17 S 1.189846 18 O -0.628696 19 O -0.624148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620078726D+02 E-N=-6.237515927478D+02 KE=-3.449012853611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928022 2 O -1.109364 -1.039641 3 O -1.070098 -0.910586 4 O -1.018436 -1.022806 5 O -0.994986 -1.003379 6 O -0.902398 -0.909155 7 O -0.850857 -0.862412 8 O -0.774922 -0.775786 9 O -0.749830 -0.639435 10 O -0.719561 -0.713610 11 O -0.636353 -0.628318 12 O -0.612126 -0.580055 13 O -0.603498 -0.608346 14 O -0.586171 -0.493919 15 O -0.547637 -0.401877 16 O -0.543863 -0.468353 17 O -0.528227 -0.520675 18 O -0.521174 -0.435038 19 O -0.514934 -0.520598 20 O -0.494119 -0.478170 21 O -0.473590 -0.384965 22 O -0.457188 -0.441307 23 O -0.444296 -0.383691 24 O -0.437594 -0.394223 25 O -0.426622 -0.333457 26 O -0.405892 -0.387254 27 O -0.375553 -0.363653 28 O -0.350534 -0.278903 29 O -0.314146 -0.337431 30 V -0.032859 -0.297186 31 V -0.015020 -0.161496 32 V 0.014975 -0.156395 33 V 0.024359 -0.268646 34 V 0.047545 -0.207673 35 V 0.079109 -0.202473 36 V 0.097067 -0.079977 37 V 0.130780 -0.220408 38 V 0.134649 -0.223528 39 V 0.148244 -0.239206 40 V 0.163239 -0.183421 41 V 0.169340 -0.213326 42 V 0.184623 -0.243090 43 V 0.193208 -0.210266 44 V 0.202724 -0.185518 45 V 0.207500 -0.241321 46 V 0.209042 -0.240923 47 V 0.211131 -0.227796 48 V 0.215969 -0.239448 49 V 0.219398 -0.240653 50 V 0.221915 -0.234874 51 V 0.226230 -0.247093 52 V 0.233680 -0.249045 53 V 0.269973 -0.070477 54 V 0.280104 -0.125985 55 V 0.285790 -0.105891 56 V 0.291398 -0.109245 57 V 0.322463 -0.042689 Total kinetic energy from orbitals=-3.449012853611D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.0406705949, 0.9162720001,0.3734364941|C,0.2015125519,0.7841156455,1.1630652344|C,0 .5413482626,-0.4354815816,1.7319788839|C,0.083705464,-1.6355603761,1.1 45139947|C,-0.6969125557,-1.5465573881,0.000297666|C,-1.5567901444,-0. 3503052626,-0.2126131188|H,0.625664345,1.7077038325,1.5616946841|H,1.2 611196339,-0.4814037378,2.5518621776|H,0.4580330099,-2.5918895338,1.49 65543955|H,-0.9038090611,-2.4254677652,-0.6130285043|C,-2.7178120657,- 0.4524804361,-0.873550223|C,-1.6464244087,2.1025073211,0.21458021|H,-1 .2794751478,3.0200226533,0.6485983995|H,-2.5565178934,2.2389692908,-0. 3493308616|H,-3.0800843167,-1.3762877153,-1.3019623645|H,-3.3902794621 ,0.3793205447,-1.031127668|S,1.4212745709,0.373641117,-0.749194353|O,2 .7763757119,0.4562730098,-0.3010081775|O,0.6660471003,-0.8147386181,-1 .1765018215||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.98 9e-009|RMSF=7.322e-006|Dipole=-0.9713334,0.145975,0.0192872|PG=C01 [X( C8H8O2S1)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:46:34 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0406705949,0.9162720001,0.3734364941 C,0,0.2015125519,0.7841156455,1.1630652344 C,0,0.5413482626,-0.4354815816,1.7319788839 C,0,0.083705464,-1.6355603761,1.145139947 C,0,-0.6969125557,-1.5465573881,0.000297666 C,0,-1.5567901444,-0.3503052626,-0.2126131188 H,0,0.625664345,1.7077038325,1.5616946841 H,0,1.2611196339,-0.4814037378,2.5518621776 H,0,0.4580330099,-2.5918895338,1.4965543955 H,0,-0.9038090611,-2.4254677652,-0.6130285043 C,0,-2.7178120657,-0.4524804361,-0.873550223 C,0,-1.6464244087,2.1025073211,0.21458021 H,0,-1.2794751478,3.0200226533,0.6485983995 H,0,-2.5565178934,2.2389692908,-0.3493308616 H,0,-3.0800843167,-1.3762877153,-1.3019623645 H,0,-3.3902794621,0.3793205447,-1.031127668 S,0,1.4212745709,0.373641117,-0.749194353 O,0,2.7763757119,0.4562730098,-0.3010081775 O,0,0.6660471003,-0.8147386181,-1.1765018215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.488 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.388 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4121 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.092 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9437 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2061 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.4623 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 123.3309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2235 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.4883 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.9052 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.8054 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.4035 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.335 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0589 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.1628 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 121.151 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6177 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.214 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 97.4178 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 117.2086 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 90.9107 calculate D2E/DX2 analytically ! ! A18 A(10,5,19) 95.5022 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.3005 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 124.0391 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.6526 calculate D2E/DX2 analytically ! ! A22 A(6,11,15) 123.4454 calculate D2E/DX2 analytically ! ! A23 A(6,11,16) 123.5169 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0375 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.4098 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.6746 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9117 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6226 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.6836 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 177.0914 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 156.0178 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -3.2072 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -4.1499 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 174.8346 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 176.155 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,11) -4.8606 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) -0.4123 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.6518 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) 179.2643 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) 0.0248 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 26.8956 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -160.9043 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -174.5875 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -2.3874 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.2421 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 171.2685 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -172.0416 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.0152 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.3347 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 167.0365 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 65.9698 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,6) 159.7318 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,10) -3.897 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,19) -104.9636 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 30.6158 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -148.406 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) -165.1109 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,11) 15.8673 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,1) -68.4496 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,11) 112.5286 calculate D2E/DX2 analytically ! ! D33 D(4,5,19,17) -51.4595 calculate D2E/DX2 analytically ! ! D34 D(6,5,19,17) 68.5745 calculate D2E/DX2 analytically ! ! D35 D(10,5,19,17) -173.9779 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,15) 179.5239 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,16) -0.6555 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,15) -1.5434 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,16) 178.2772 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) 106.3456 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 -1.040671 0.916272 0.373436 2 6 0 0.201513 0.784116 1.163065 3 6 0 0.541348 -0.435482 1.731979 4 6 0 0.083705 -1.635560 1.145140 5 6 0 -0.696913 -1.546557 0.000298 6 6 0 -1.556790 -0.350305 -0.212613 7 1 0 0.625664 1.707704 1.561695 8 1 0 1.261120 -0.481404 2.551862 9 1 0 0.458033 -2.591890 1.496554 10 1 0 -0.903809 -2.425468 -0.613029 11 6 0 -2.717812 -0.452480 -0.873550 12 6 0 -1.646424 2.102507 0.214580 13 1 0 -1.279475 3.020023 0.648598 14 1 0 -2.556518 2.238969 -0.349331 15 1 0 -3.080084 -1.376288 -1.301962 16 1 0 -3.390279 0.379321 -1.031128 17 16 0 1.421275 0.373641 -0.749194 18 8 0 2.776376 0.456273 -0.301008 19 8 0 0.666047 -0.814739 -1.176502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477836 0.000000 3 C 2.485087 1.388009 0.000000 4 C 2.893371 2.422608 1.412093 0.000000 5 C 2.514544 2.755219 2.401354 1.388506 0.000000 6 C 1.487969 2.504202 2.861971 2.487288 1.488536 7 H 2.194309 1.091708 2.151592 3.412426 3.844137 8 H 3.463708 2.157096 1.091965 2.167314 3.388056 9 H 3.976771 3.402121 2.170820 1.085439 2.159954 10 H 3.486986 3.831145 3.398174 2.165709 1.091540 11 C 2.498252 3.768213 4.172673 3.650108 2.458587 12 C 1.341390 2.460214 3.678347 4.222847 3.776660 13 H 2.135066 2.730802 4.053347 4.876399 4.649013 14 H 2.137689 3.465642 4.591439 4.920996 4.232090 15 H 3.495998 4.638166 4.817125 4.008129 2.721099 16 H 2.789584 4.228393 4.874049 4.567763 3.468007 17 S 2.759696 2.305004 2.754119 3.068303 2.955608 18 O 3.903373 2.980086 3.150176 3.703726 4.020677 19 O 2.882983 2.871533 2.935753 2.530393 1.943727 6 7 8 9 10 6 C 0.000000 7 H 3.485208 0.000000 8 H 3.949699 2.485242 0.000000 9 H 3.464890 4.303353 2.492543 0.000000 10 H 2.212016 4.914450 4.299167 2.516476 0.000000 11 C 1.339869 4.666439 5.250351 4.503383 2.692797 12 C 2.491349 2.670763 4.537984 5.301845 4.662507 13 H 3.489656 2.487063 4.726206 5.935615 5.602338 14 H 2.778937 3.749739 5.512867 5.985984 4.955598 15 H 2.135356 5.607505 5.873571 4.672008 2.512286 16 H 2.136353 4.961364 5.934153 5.479669 3.771496 17 S 3.111412 2.784408 3.413755 3.842602 3.641369 18 O 4.408481 3.108263 3.363645 4.230513 4.684607 19 O 2.466938 3.723180 3.790240 3.216639 2.318706 11 12 13 14 15 11 C 0.000000 12 C 2.976552 0.000000 13 H 4.055124 1.079286 0.000000 14 H 2.746766 1.079300 1.799096 0.000000 15 H 1.080832 4.056759 5.135604 3.775144 0.000000 16 H 1.081173 2.749944 3.774955 2.149023 1.803256 17 S 4.222556 3.650838 4.031279 4.411595 4.861073 18 O 5.598190 4.747323 4.891267 5.623175 6.217581 19 O 3.416652 3.974035 4.671343 4.516001 3.790063 16 17 18 19 16 H 0.000000 17 S 4.819810 0.000000 18 O 6.210204 1.429685 0.000000 19 O 4.230921 1.471464 2.614469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052095 0.913854 0.359294 2 6 0 0.205029 0.822650 1.130862 3 6 0 0.571843 -0.374480 1.729943 4 6 0 0.121546 -1.597865 1.187202 5 6 0 -0.679518 -1.554113 0.053918 6 6 0 -1.559891 -0.376775 -0.179660 7 1 0 0.622613 1.763571 1.494338 8 1 0 1.305963 -0.385789 2.538231 9 1 0 0.515400 -2.537938 1.560458 10 1 0 -0.884170 -2.453846 -0.529227 11 6 0 -2.730346 -0.514783 -0.817027 12 6 0 -1.677349 2.086310 0.175632 13 1 0 -1.316268 3.021439 0.575648 14 1 0 -2.598709 2.193187 -0.376239 15 1 0 -3.086567 -1.455967 -1.211334 16 1 0 -3.417208 0.302551 -0.987677 17 16 0 1.398016 0.371686 -0.789153 18 8 0 2.759184 0.486437 -0.367192 19 8 0 0.652738 -0.839309 -1.167648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588067 0.9421648 0.8590052 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.988172056096 1.726934153435 0.678967066210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387448814428 1.554582362106 2.137019946587 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 1.080626943314 -0.707663980950 3.269118194094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.229688755384 -3.019526318500 2.243485989224 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.284102455111 -2.936847962310 0.101889739200 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 -2.947766112760 -0.712001739241 -0.339508492560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.176568727465 3.332667025076 2.823889813379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.467911752779 -0.729035212269 4.796560511915 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 0.973965148007 -4.796007047765 2.948837932870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.670839907032 -4.637096055357 -1.000093256458 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 C11 Shell 11 SP 6 bf 29 - 32 -5.159606792365 -0.972799304248 -1.543957712055 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 C12 Shell 12 SP 6 bf 33 - 36 -3.169730713261 3.942554871568 0.331896119108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.487386139613 5.709691496892 1.087817583945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -4.910848490429 4.144522031695 -0.710988217662 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 H15 Shell 15 S 6 bf 39 - 39 -5.832766060774 -2.751378926552 -2.289089967600 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 H16 Shell 16 S 6 bf 40 - 40 -6.457586969582 0.571739183491 -1.866439201685 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641867149059 0.702385041906 -1.491283733650 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 O18 Shell 18 SP 6 bf 50 - 53 5.214102108800 0.919232238842 -0.693891760008 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 O19 Shell 19 SP 6 bf 54 - 57 1.233496547829 -1.586064195951 -2.206535809886 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620078726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_endo\aoz15_ex_3_extra_endo_TS.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) = 0.644063026743E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 1 1 C 1S 0.09588 -0.31216 -0.20575 -0.29253 -0.33515 2 1PX 0.03572 -0.02284 0.00692 0.14019 -0.05892 3 1PY -0.02632 0.06633 0.01797 -0.06297 -0.17934 4 1PZ 0.00355 -0.00084 -0.00966 0.08624 -0.06563 5 2 C 1S 0.14402 -0.26342 -0.17430 0.14109 -0.34805 6 1PX 0.01458 0.06248 0.03114 0.09308 0.05652 7 1PY -0.04764 0.08565 0.03550 -0.13495 -0.03348 8 1PZ -0.03493 0.02205 -0.00343 0.08537 0.01379 9 3 C 1S 0.13046 -0.26548 -0.16750 0.38707 -0.13403 10 1PX -0.01133 0.06620 0.03452 -0.02424 0.00242 11 1PY 0.01375 0.00100 -0.01108 -0.04456 -0.13035 12 1PZ -0.05635 0.08340 0.03588 -0.05442 0.00751 13 4 C 1S 0.10121 -0.27314 -0.14403 0.35309 0.16297 14 1PX 0.00171 0.03621 0.02180 0.02676 -0.07558 15 1PY 0.04796 -0.09251 -0.04755 0.08848 -0.04922 16 1PZ -0.02359 0.05767 0.00842 0.00731 -0.09753 17 5 C 1S 0.08924 -0.31019 -0.14156 0.10931 0.37112 18 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 19 1PY 0.03929 -0.09048 -0.02807 -0.04160 0.01021 20 1PZ 0.01719 -0.04563 -0.04840 0.11702 -0.00385 21 6 C 1S 0.07716 -0.33120 -0.20274 -0.31862 0.28878 22 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07022 23 1PY 0.00484 -0.00402 -0.01206 -0.08991 -0.19276 24 1PZ 0.01454 -0.03319 -0.02213 0.06783 -0.07191 25 7 H 1S 0.04679 -0.07390 -0.06401 0.03669 -0.16196 26 8 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05681 27 9 H 1S 0.02615 -0.07595 -0.04270 0.13013 0.06587 28 10 H 1S 0.02157 -0.09745 -0.04473 0.02225 0.17207 29 11 C 1S 0.01832 -0.14984 -0.12288 -0.34724 0.30606 30 1PX 0.01550 -0.07820 -0.04866 -0.08862 0.09070 31 1PY 0.00215 -0.00975 -0.00986 -0.04358 -0.04502 32 1PZ 0.00751 -0.04286 -0.03233 -0.05189 0.03920 33 12 C 1S 0.02723 -0.13589 -0.11837 -0.31355 -0.33672 34 1PX 0.01406 -0.03619 -0.02344 -0.02112 -0.08538 35 1PY -0.01844 0.07559 0.05402 0.10384 0.07285 36 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03916 37 13 H 1S 0.00968 -0.04319 -0.04044 -0.10476 -0.14794 38 14 H 1S 0.00720 -0.04804 -0.04423 -0.14005 -0.10425 39 15 H 1S 0.00530 -0.04992 -0.04144 -0.11963 0.14040 40 16 H 1S 0.00557 -0.05134 -0.04642 -0.15123 0.08966 41 17 S 1S 0.60944 0.10621 0.09997 -0.04456 -0.02019 42 1PX 0.12716 0.26907 -0.26936 -0.00181 0.05263 43 1PY -0.16394 0.07774 -0.24176 0.01690 -0.02015 44 1PZ 0.06225 0.02615 -0.14666 0.04498 -0.02508 45 1D 0 -0.04561 -0.01299 -0.01209 0.00825 -0.00665 46 1D+1 0.04291 0.02580 -0.00208 -0.00744 0.00661 47 1D-1 0.02212 -0.00051 0.02328 -0.00651 -0.00422 48 1D+2 0.03775 0.04199 -0.05629 -0.00151 0.00713 49 1D-2 0.05146 -0.00475 0.04210 -0.00735 0.00321 50 18 O 1S 0.46266 0.40690 -0.38590 -0.02776 0.07632 51 1PX -0.25080 -0.14056 0.09905 0.01003 -0.00910 52 1PY -0.04859 -0.00715 -0.02092 0.00251 -0.00685 53 1PZ -0.07105 -0.05441 0.01868 0.01521 -0.01368 54 19 O 1S 0.38065 -0.21635 0.61723 -0.07584 0.03547 55 1PX 0.12128 0.03940 0.10591 -0.01915 -0.03752 56 1PY 0.16590 -0.03564 0.17026 -0.03686 -0.03340 57 1PZ 0.08643 -0.05813 0.03286 0.02406 0.02384 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.13671 -0.13259 -0.22261 -0.01157 -0.20529 2 1PX 0.08559 -0.19032 0.12497 0.08287 -0.15210 3 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0.01440 0.05173 -0.27504 -0.00480 -0.16360 24 1PZ -0.09964 -0.09097 -0.11051 -0.01142 -0.00686 25 7 H 1S 0.11843 -0.10621 0.24488 0.03029 -0.06849 26 8 H 1S 0.15101 0.17474 -0.01381 -0.11609 0.17400 27 9 H 1S -0.12288 0.19088 -0.04570 0.08857 -0.18386 28 10 H 1S -0.14885 -0.08233 0.24118 -0.00360 0.06487 29 11 C 1S 0.36802 0.26028 0.17629 0.10774 -0.22135 30 1PX 0.01917 -0.08249 -0.11015 -0.07721 0.20025 31 1PY 0.00186 0.03995 -0.12437 -0.01262 -0.03567 32 1PZ 0.01034 -0.03107 -0.08884 -0.03647 0.08864 33 12 C 1S -0.31830 0.32228 0.18889 -0.03277 0.23913 34 1PX -0.02457 -0.07426 0.01258 0.03133 -0.14379 35 1PY 0.02426 0.04526 0.17897 0.01056 0.16586 36 1PZ -0.00798 -0.03196 0.03866 0.00526 -0.06505 37 13 H 1S -0.14104 0.15066 0.19036 -0.00353 0.15957 38 14 H 1S -0.12580 0.20262 0.08859 -0.02811 0.20767 39 15 H 1S 0.16220 0.12233 0.18648 0.08051 -0.14875 40 16 H 1S 0.15698 0.17645 0.08390 0.07623 -0.19597 41 17 S 1S 0.03620 -0.02965 -0.05048 0.48304 0.18338 42 1PX -0.03573 0.03718 0.00153 -0.07597 -0.00604 43 1PY 0.00529 -0.05087 0.02055 0.04412 0.00631 44 1PZ 0.02395 -0.05013 0.04849 0.00852 -0.00185 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00343 -0.00859 0.00190 47 1D-1 0.00463 0.00403 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01230 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00298 0.00176 50 18 O 1S -0.07646 0.00482 0.03295 -0.46374 -0.18795 51 1PX -0.00414 0.01111 0.01149 -0.22392 -0.10925 52 1PY 0.00241 -0.01338 0.00992 -0.00812 -0.01135 53 1PZ 0.01258 -0.01123 0.02395 -0.05704 -0.02902 54 19 O 1S -0.03829 0.04949 0.10107 -0.46683 -0.17058 55 1PX 0.03847 0.07466 -0.06049 0.15647 0.00894 56 1PY 0.04797 0.00617 -0.09043 0.24152 0.09268 57 1PZ -0.03253 -0.03576 0.01859 0.06511 0.03334 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.09974 0.02619 -0.20391 -0.05263 0.00968 2 1PX 0.05172 -0.22605 0.00400 0.13469 0.01237 3 1PY -0.13609 -0.09908 -0.15456 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43 1PY -0.02531 0.01403 -0.03429 0.16492 -0.18628 44 1PZ 0.08926 0.11888 -0.03156 0.37478 0.03911 45 1D 0 -0.00047 0.00588 0.00421 0.01051 0.00123 46 1D+1 -0.00697 -0.00233 0.00040 0.00455 -0.00198 47 1D-1 -0.01288 -0.01428 0.01516 -0.03001 0.01066 48 1D+2 0.00108 0.00136 -0.01899 0.02443 -0.05892 49 1D-2 0.00368 -0.00881 0.00337 0.00580 0.03259 50 18 O 1S 0.05704 -0.07674 0.07437 -0.02911 0.33212 51 1PX 0.03924 -0.09265 0.09431 -0.14362 0.45360 52 1PY -0.01042 -0.00728 0.00003 0.10532 -0.06800 53 1PZ 0.05966 0.04844 0.02215 0.24991 0.28063 54 19 O 1S -0.02231 0.02101 0.01661 0.08211 -0.25921 55 1PX -0.04838 -0.04884 0.10754 -0.35973 0.10636 56 1PY 0.00081 -0.11714 0.04658 -0.12857 0.44972 57 1PZ 0.12381 0.10724 -0.06722 0.28550 0.21325 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 1 1 C 1S 0.01060 -0.04799 -0.03314 -0.04105 0.04609 2 1PX 0.12809 -0.17919 -0.06598 0.10311 -0.08192 3 1PY -0.27203 0.16216 0.21255 0.05916 -0.08454 4 1PZ -0.01751 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0.12619 44 1PZ -0.22101 -0.02566 -0.15133 -0.07983 0.05242 45 1D 0 -0.00460 -0.00826 0.00578 -0.00755 0.00089 46 1D+1 0.00499 0.01030 0.00520 -0.00602 0.02153 47 1D-1 0.02490 0.00604 0.03029 0.00412 0.00907 48 1D+2 0.04145 0.01004 0.01759 0.00294 0.00731 49 1D-2 0.03847 0.02297 0.06945 0.02529 0.04160 50 18 O 1S 0.02667 -0.03050 0.11479 0.05536 -0.00252 51 1PX 0.02001 -0.06219 0.13241 0.08922 -0.07649 52 1PY 0.26601 0.11153 0.40082 0.11131 0.21155 53 1PZ -0.18413 -0.03850 -0.05312 -0.04805 0.08917 54 19 O 1S 0.06364 0.05265 0.02820 -0.03306 0.05503 55 1PX -0.22426 -0.07816 -0.23854 -0.07219 -0.09810 56 1PY 0.13524 0.00682 0.23934 0.11072 0.02666 57 1PZ -0.27271 -0.00756 -0.20861 0.00311 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 1 1 C 1S -0.00354 -0.06105 -0.02315 0.01049 -0.01264 2 1PX -0.05332 -0.22200 -0.00704 -0.30690 0.14584 3 1PY 0.01728 0.13848 0.11378 -0.20497 0.14918 4 1PZ 0.22578 -0.05507 0.34612 0.08160 -0.10401 5 2 C 1S 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624148 Mulliken charges: 1 1 C 0.099420 2 C -0.349647 3 C 0.003116 4 C -0.353736 5 C 0.122830 6 C -0.008086 7 H 0.171408 8 H 0.146565 9 H 0.172578 10 H 0.145138 11 C -0.327583 12 C -0.400744 13 H 0.161326 14 H 0.161894 15 H 0.158194 16 H 0.160327 17 S 1.189846 18 O -0.628696 19 O -0.624148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099420 2 C -0.178240 3 C 0.149680 4 C -0.181158 5 C 0.267969 6 C -0.008086 11 C -0.009062 12 C -0.077524 17 S 1.189846 18 O -0.628696 19 O -0.624148 APT charges: 1 1 C 0.219108 2 C -0.612237 3 C 0.309373 4 C -0.744452 5 C 0.339042 6 C -0.023543 7 H 0.185950 8 H 0.163252 9 H 0.217044 10 H 0.145207 11 C -0.397923 12 C -0.519258 13 H 0.218239 14 H 0.170375 15 H 0.215832 16 H 0.166707 17 S 1.275803 18 O -0.762054 19 O -0.566494 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219108 2 C -0.426287 3 C 0.472626 4 C -0.527407 5 C 0.484249 6 C -0.023543 11 C -0.015384 12 C -0.130644 17 S 1.275803 18 O -0.762054 19 O -0.566494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620078726D+02 E-N=-6.237515927331D+02 KE=-3.449012853590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928022 2 O -1.109364 -1.039641 3 O -1.070098 -0.910586 4 O -1.018436 -1.022806 5 O -0.994986 -1.003379 6 O -0.902398 -0.909155 7 O -0.850857 -0.862412 8 O -0.774922 -0.775786 9 O -0.749830 -0.639435 10 O -0.719561 -0.713610 11 O -0.636353 -0.628318 12 O -0.612126 -0.580055 13 O -0.603498 -0.608346 14 O -0.586171 -0.493919 15 O -0.547637 -0.401877 16 O -0.543863 -0.468353 17 O -0.528227 -0.520675 18 O -0.521174 -0.435038 19 O -0.514934 -0.520598 20 O -0.494119 -0.478170 21 O -0.473590 -0.384965 22 O -0.457188 -0.441307 23 O -0.444296 -0.383691 24 O -0.437594 -0.394223 25 O -0.426622 -0.333457 26 O -0.405892 -0.387254 27 O -0.375553 -0.363653 28 O -0.350534 -0.278903 29 O -0.314146 -0.337431 30 V -0.032859 -0.297186 31 V -0.015020 -0.161496 32 V 0.014975 -0.156395 33 V 0.024359 -0.268646 34 V 0.047546 -0.207673 35 V 0.079109 -0.202473 36 V 0.097067 -0.079977 37 V 0.130780 -0.220408 38 V 0.134649 -0.223528 39 V 0.148244 -0.239206 40 V 0.163239 -0.183421 41 V 0.169340 -0.213326 42 V 0.184623 -0.243090 43 V 0.193208 -0.210266 44 V 0.202724 -0.185518 45 V 0.207500 -0.241321 46 V 0.209042 -0.240923 47 V 0.211131 -0.227796 48 V 0.215969 -0.239448 49 V 0.219398 -0.240653 50 V 0.221915 -0.234874 51 V 0.226230 -0.247093 52 V 0.233680 -0.249045 53 V 0.269973 -0.070477 54 V 0.280104 -0.125985 55 V 0.285790 -0.105891 56 V 0.291398 -0.109245 57 V 0.322463 -0.042689 Total kinetic energy from orbitals=-3.449012853590D+01 Exact polarizability: 120.727 11.409 119.324 18.427 3.487 76.861 Approx polarizability: 95.238 15.580 98.096 20.912 3.370 65.978 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 --- -453.4373 -1.6584 -1.3502 -0.4219 0.2122 0.4073 Low frequencies --- 0.6044 57.3563 91.8793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2485112 41.3826000 34.4088203 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 -- -453.4373 57.3563 91.8793 Red. masses -- 9.1986 3.7854 7.4142 Frc consts -- 1.1143 0.0073 0.0369 IR Inten -- 35.5181 0.1061 6.8331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 7 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 8 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 9 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 10 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 14 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 15 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.7860 175.8391 223.0318 Red. masses -- 6.3134 10.7368 5.6728 Frc consts -- 0.0791 0.1956 0.1663 IR Inten -- 4.2268 6.3266 16.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 4 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 7 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 8 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 9 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 10 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 14 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 15 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 19 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7446 307.3239 329.3009 Red. masses -- 4.4659 12.7457 2.6945 Frc consts -- 0.1803 0.7093 0.1722 IR Inten -- 0.1933 57.4774 7.5178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 7 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 8 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 9 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 10 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 14 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 15 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 19 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 10 11 12 A A A Frequencies -- 340.1237 402.0378 429.1277 Red. masses -- 11.7560 2.5724 3.0354 Frc consts -- 0.8013 0.2450 0.3293 IR Inten -- 81.9845 0.1845 7.8581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 0.21 0.04 0.12 0.08 -0.11 -0.04 0.19 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 4 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.02 0.03 5 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 7 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 8 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 9 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 10 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.01 0.02 -0.05 12 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 13 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 14 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 15 1 0.20 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 16 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9184 492.4068 550.1950 Red. masses -- 2.7989 3.6324 3.5551 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.2957 3.6451 2.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 7 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 10 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 14 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 19 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2498 604.6240 721.5838 Red. masses -- 1.1493 1.4052 3.4747 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5125 4.0062 4.1279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 2 6 0.04 0.00 -0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 4 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 5 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 6 6 0.01 0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 7 1 0.12 0.00 -0.14 0.09 0.06 -0.08 0.23 -0.03 -0.33 8 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 9 1 0.11 0.02 -0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 10 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 11 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 13 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 14 1 0.31 0.08 -0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 15 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 16 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7409 824.2732 840.9424 Red. masses -- 1.3366 5.2223 3.0407 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6901 0.1221 1.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 7 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 8 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 9 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 10 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 14 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5766 920.2214 945.9400 Red. masses -- 2.6207 1.4090 1.5570 Frc consts -- 1.1515 0.7030 0.8209 IR Inten -- 4.6588 4.4320 7.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 2 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 4 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 7 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 8 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 9 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 10 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 11 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 14 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 15 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 16 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0874 981.8038 988.0837 Red. masses -- 1.5578 1.6257 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4836 13.3975 44.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 2 6 0.09 0.07 0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 3 6 0.05 -0.02 -0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 5 6 -0.01 -0.02 0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 6 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 7 1 0.19 0.03 0.00 0.20 0.04 -0.41 0.21 0.01 -0.28 8 1 -0.16 -0.15 0.19 -0.39 0.10 0.36 -0.35 0.03 0.31 9 1 0.05 -0.03 -0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 10 1 0.14 0.03 -0.12 0.35 0.21 -0.41 -0.37 -0.20 0.41 11 6 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 0.04 0.01 0.01 0.02 0.01 0.00 13 1 0.42 -0.31 0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 14 1 -0.07 0.65 0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 15 1 0.12 -0.06 0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 16 1 -0.14 -0.10 -0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0054 1039.1580 1137.2949 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1544 115.9234 13.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 7 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 8 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 9 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 10 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 14 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 15 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7212 1160.5764 1182.5667 Red. masses -- 1.4845 11.1996 1.0783 Frc consts -- 1.1501 8.8879 0.8885 IR Inten -- 40.8352 201.0165 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 7 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 8 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 10 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 14 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 15 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5062 1305.5572 1328.9075 Red. masses -- 1.3882 1.3338 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3014 15.3336 17.5551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 6 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 7 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 8 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 9 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 10 1 -0.43 0.35 -0.33 -0.11 0.07 -0.12 -0.10 0.11 -0.07 11 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 12 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 13 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 14 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 15 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 16 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2642 1371.2627 1435.2324 Red. masses -- 1.3858 2.4110 4.2100 Frc consts -- 1.4754 2.6710 5.1095 IR Inten -- 5.1422 31.9704 6.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 7 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 8 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 10 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 14 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9982 1604.9459 1763.8657 Red. masses -- 10.2225 8.7246 9.9428 Frc consts -- 13.5515 13.2408 18.2260 IR Inten -- 258.5448 48.8213 7.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 2 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 3 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 4 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 5 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 6 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 7 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 8 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 9 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 10 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 11 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 13 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 14 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 15 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 16 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.08 -0.10 0.02 17 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2112 2723.4193 2729.5735 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0473 37.1354 41.5739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 9 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 10 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 6 0.12 -0.22 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 14 1 0.12 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 15 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 16 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1567 2739.2850 2750.0962 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5631 34.8626 135.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 9 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 10 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 14 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2503 2780.2984 2790.1328 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5115 217.4766 151.8315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 8 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 9 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 10 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 13 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 14 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.770981915.525982100.96663 X 0.99861 -0.02358 0.04720 Y 0.02257 0.99950 0.02195 Z -0.04770 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55881 0.94216 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43266 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.52 132.19 209.75 252.99 320.89 (Kelvin) 376.59 442.17 473.79 489.36 578.44 617.42 654.53 708.46 791.61 862.19 869.92 1038.20 1127.63 1185.94 1209.93 1242.49 1323.99 1360.99 1366.96 1412.59 1421.63 1476.19 1495.11 1636.31 1649.87 1669.81 1701.45 1790.56 1878.40 1912.00 1934.09 1972.94 2064.98 2158.16 2309.16 2537.81 2544.06 3918.39 3927.24 3936.71 3941.22 3956.77 3984.33 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.532 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103267D-43 -43.986038 -101.281595 Total V=0 0.273810D+17 16.437449 37.848624 Vib (Bot) 0.156112D-57 -57.806563 -133.104531 Vib (Bot) 1 0.360144D+01 0.556476 1.281333 Vib (Bot) 2 0.223704D+01 0.349673 0.805152 Vib (Bot) 3 0.139254D+01 0.143807 0.331127 Vib (Bot) 4 0.114386D+01 0.058374 0.134412 Vib (Bot) 5 0.885752D+00 -0.052688 -0.121318 Vib (Bot) 6 0.741428D+00 -0.129931 -0.299178 Vib (Bot) 7 0.616241D+00 -0.210249 -0.484117 Vib (Bot) 8 0.567647D+00 -0.245922 -0.566256 Vib (Bot) 9 0.545891D+00 -0.262894 -0.605336 Vib (Bot) 10 0.442670D+00 -0.353920 -0.814930 Vib (Bot) 11 0.406306D+00 -0.391146 -0.900648 Vib (Bot) 12 0.375454D+00 -0.425443 -0.979619 Vib (Bot) 13 0.336018D+00 -0.473638 -1.090591 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388817 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413926D+03 2.616923 6.025688 Vib (V=0) 1 0.413598D+01 0.616578 1.419724 Vib (V=0) 2 0.279223D+01 0.445951 1.026841 Vib (V=0) 3 0.197958D+01 0.296573 0.682885 Vib (V=0) 4 0.174837D+01 0.242633 0.558683 Vib (V=0) 5 0.151713D+01 0.181023 0.416822 Vib (V=0) 6 0.139427D+01 0.144346 0.332369 Vib (V=0) 7 0.129357D+01 0.111790 0.257406 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124027D+01 0.093516 0.215328 Vib (V=0) 10 0.116780D+01 0.067368 0.155122 Vib (V=0) 11 0.114427D+01 0.058529 0.134768 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110242D+01 0.042346 0.097506 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772701D+06 5.888011 13.557647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006203 -0.000007704 0.000003574 2 6 -0.000000968 0.000015948 -0.000005175 3 6 0.000006344 -0.000025138 0.000003730 4 6 0.000016862 0.000006578 0.000005877 5 6 -0.000020649 0.000001901 -0.000004879 6 6 0.000015008 0.000000114 -0.000006478 7 1 -0.000002612 0.000002752 0.000006990 8 1 -0.000002213 0.000000010 0.000002804 9 1 -0.000001344 -0.000000727 0.000002843 10 1 -0.000002612 -0.000001575 0.000002889 11 6 -0.000003686 -0.000004167 0.000001988 12 6 0.000006063 0.000004770 -0.000003583 13 1 -0.000000067 0.000000450 -0.000000009 14 1 -0.000000567 0.000000973 -0.000000900 15 1 -0.000000082 0.000000180 -0.000000516 16 1 -0.000001051 0.000000144 -0.000000325 17 16 0.000008638 0.000017051 -0.000006854 18 8 -0.000004082 0.000000218 0.000004668 19 8 -0.000006780 -0.000011778 -0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025138 RMS 0.000007323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016467 RMS 0.000005248 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 --- -0.06421 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27650 0.27936 0.28115 Eigenvalues --- 0.28711 0.36838 0.37731 0.39067 0.45017 Eigenvalues --- 0.49933 0.53991 0.61818 0.75674 0.76881 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R12 R19 D13 D1 D14 1 0.77737 -0.21978 -0.18901 0.18256 -0.16068 R6 R4 D21 R8 D27 1 0.15877 -0.15192 0.14970 -0.14617 -0.14246 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057217 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R2 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R3 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R4 2.62296 0.00002 0.00000 0.00004 0.00004 2.62300 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R7 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R8 2.62390 0.00002 0.00000 0.00004 0.00004 2.62393 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67311 0.00001 0.00000 -0.00006 -0.00006 3.67305 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78066 0.00002 0.00000 0.00007 0.00007 2.78073 A1 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A2 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11991 A3 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A4 2.09830 0.00000 0.00000 0.00008 0.00008 2.09838 A5 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A6 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A7 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A8 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A9 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A10 2.06052 0.00001 0.00000 0.00001 0.00001 2.06052 A11 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A12 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A13 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A14 2.11558 0.00000 0.00000 -0.00002 -0.00002 2.11557 A15 1.70026 0.00001 0.00000 -0.00001 -0.00001 1.70025 A16 2.04568 0.00000 0.00000 0.00001 0.00001 2.04569 A17 1.58669 -0.00001 0.00000 0.00003 0.00003 1.58672 A18 1.66683 0.00000 0.00000 0.00008 0.00008 1.66690 A19 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A20 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 A29 2.08076 0.00000 0.00000 0.00001 0.00001 2.08077 D1 -0.41336 0.00000 0.00000 0.00061 0.00061 -0.41275 D2 3.09083 0.00000 0.00000 0.00057 0.00057 3.09140 D3 2.72302 0.00000 0.00000 0.00086 0.00086 2.72389 D4 -0.05598 0.00000 0.00000 0.00083 0.00083 -0.05515 D5 -0.07243 0.00000 0.00000 -0.00066 -0.00066 -0.07309 D6 3.05144 -0.00001 0.00000 -0.00083 -0.00083 3.05061 D7 3.07448 0.00000 0.00000 -0.00092 -0.00092 3.07357 D8 -0.08483 -0.00001 0.00000 -0.00109 -0.00109 -0.08592 D9 -0.00720 0.00000 0.00000 -0.00021 -0.00021 -0.00740 D10 -3.13552 0.00000 0.00000 -0.00019 -0.00019 -3.13571 D11 3.12875 0.00000 0.00000 0.00007 0.00007 3.12882 D12 0.00043 0.00000 0.00000 0.00008 0.00008 0.00051 D13 0.46942 0.00000 0.00000 -0.00018 -0.00018 0.46924 D14 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D15 -3.04713 0.00000 0.00000 -0.00014 -0.00014 -3.04726 D16 -0.04167 0.00000 0.00000 -0.00004 -0.00004 -0.04170 D17 0.00423 0.00000 0.00000 -0.00017 -0.00017 0.00406 D18 2.98920 0.00000 0.00000 0.00000 0.00000 2.98920 D19 -3.00269 -0.00001 0.00000 -0.00026 -0.00026 -3.00296 D20 -0.01772 0.00000 0.00000 -0.00010 -0.00010 -0.01782 D21 -0.51199 0.00000 0.00000 0.00009 0.00009 -0.51189 D22 2.91534 0.00000 0.00000 0.00020 0.00020 2.91553 D23 1.15139 0.00000 0.00000 0.00012 0.00012 1.15151 D24 2.78785 0.00000 0.00000 -0.00007 -0.00007 2.78777 D25 -0.06801 0.00000 0.00000 0.00003 0.00003 -0.06798 D26 -1.83196 -0.00001 0.00000 -0.00005 -0.00005 -1.83201 D27 0.53435 0.00000 0.00000 0.00035 0.00035 0.53469 D28 -2.59017 0.00000 0.00000 0.00051 0.00051 -2.58966 D29 -2.88173 0.00000 0.00000 0.00024 0.00024 -2.88149 D30 0.27694 0.00000 0.00000 0.00041 0.00041 0.27734 D31 -1.19467 -0.00001 0.00000 0.00035 0.00035 -1.19432 D32 1.96399 -0.00001 0.00000 0.00051 0.00051 1.96450 D33 -0.89814 -0.00001 0.00000 0.00000 0.00000 -0.89814 D34 1.19685 -0.00001 0.00000 -0.00002 -0.00002 1.19683 D35 -3.03649 -0.00001 0.00000 0.00001 0.00001 -3.03648 D36 3.13328 0.00000 0.00000 0.00002 0.00002 3.13331 D37 -0.01144 0.00000 0.00000 0.00004 0.00004 -0.01140 D38 -0.02694 0.00000 0.00000 -0.00015 -0.00015 -0.02709 D39 3.11152 0.00000 0.00000 -0.00014 -0.00014 3.11138 D40 1.85608 -0.00001 0.00000 -0.00021 -0.00021 1.85587 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.552363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.0406705949,0.9162720001,0.3734364941|C,0.2 015125519,0.7841156455,1.1630652344|C,0.5413482626,-0.4354815816,1.731 9788839|C,0.083705464,-1.6355603761,1.145139947|C,-0.6969125557,-1.546 5573881,0.000297666|C,-1.5567901444,-0.3503052626,-0.2126131188|H,0.62 5664345,1.7077038325,1.5616946841|H,1.2611196339,-0.4814037378,2.55186 21776|H,0.4580330099,-2.5918895338,1.4965543955|H,-0.9038090611,-2.425 4677652,-0.6130285043|C,-2.7178120657,-0.4524804361,-0.873550223|C,-1. 6464244087,2.1025073211,0.21458021|H,-1.2794751478,3.0200226533,0.6485 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:46:38 2018.