Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10396. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Chele tropic\CHELO Xylylene Reopt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6987 -0.70986 -0.00679 C 0.69872 0.70989 -0.00679 C 1.90352 1.40887 0.00124 C 3.11262 0.69771 0.00926 C 3.1126 -0.69776 0.00926 C 1.90348 -1.40888 0.00123 C -0.64748 -1.34977 -0.01297 C -0.64744 1.34983 -0.01298 H 1.90918 2.49738 0.00124 H 4.05593 1.24279 0.01558 H 4.05589 -1.24287 0.01556 H 1.90911 -2.49739 0.00123 H -0.78179 -2.01095 -0.89452 H -0.78177 2.01096 -0.89456 S -1.8074 -0.00001 0.00002 O -2.55745 0. -1.23664 O -2.52901 0. 1.25397 H -0.78242 2.02782 0.85544 H -0.78243 -2.02777 0.85546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4028 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4028 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.1101 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.1101 estimate D2E/DX2 ! ! R17 R(8,15) 1.7798 estimate D2E/DX2 ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4468 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1216 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4247 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4536 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1209 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4249 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4541 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4174 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4183 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1644 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4616 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.517 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0214 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4615 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0215 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5171 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4171 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4186 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1643 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6083 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.2476 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6409 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2504 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2288 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6097 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.2451 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6434 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.248 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0536 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2272 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.649 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3752 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3541 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3736 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.353 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8434 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8818 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.881 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0005 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0014 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9974 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8713 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.1327 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 121.4018 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.6109 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.6159 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -58.7228 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.2645 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.2595 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0017 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9977 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.8719 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.132 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -121.3974 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.6117 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.6146 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 58.7269 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.2641 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.2611 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0015 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.9986 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9976 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0053 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9972 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.997 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0015 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9976 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.9986 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0053 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.8469 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 115.0001 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -113.2766 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -120.749 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -6.5958 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 125.1275 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 122.4703 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -123.3765 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 8.3468 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.8472 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -115.0017 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 113.2772 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 120.7475 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 6.593 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -125.1281 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -122.4711 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 123.3744 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -8.3467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.006794 2 6 0 0.698721 0.709887 -0.006792 3 6 0 1.903521 1.408868 0.001240 4 6 0 3.112618 0.697707 0.009263 5 6 0 3.112597 -0.697756 0.009258 6 6 0 1.903477 -1.408879 0.001231 7 6 0 -0.647483 -1.349769 -0.012972 8 6 0 -0.647438 1.349834 -0.012981 9 1 0 1.909184 2.497380 0.001242 10 1 0 4.055933 1.242793 0.015575 11 1 0 4.055894 -1.242871 0.015564 12 1 0 1.909107 -2.497390 0.001225 13 1 0 -0.781790 -2.010953 -0.894524 14 1 0 -0.781771 2.010963 -0.894558 15 16 0 -1.807397 -0.000014 0.000015 16 8 0 -2.557449 0.000002 -1.236639 17 8 0 -2.529007 0.000002 1.253967 18 1 0 -0.782424 2.027817 0.855435 19 1 0 -0.782428 -2.027766 0.855457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437342 1.392904 0.000000 4 C 2.794364 2.413981 1.402758 0.000000 5 C 2.413977 2.794372 2.428949 1.395463 0.000000 6 C 1.392902 2.437349 2.817747 2.428949 1.402759 7 C 1.490553 2.460587 3.757380 4.281473 3.816257 8 C 2.460580 1.490542 2.551682 3.816253 4.281470 9 H 3.428073 2.158800 1.088527 2.164981 3.414259 10 H 3.883854 3.399318 2.158857 1.089496 2.157696 11 H 3.399313 3.883861 3.415353 2.157696 1.089495 12 H 2.158801 3.428079 3.906262 3.414257 2.164979 13 H 2.161662 3.222259 4.439422 4.829087 4.208035 14 H 3.222232 2.161662 2.894091 4.208064 4.829094 15 S 2.604700 2.604733 3.969365 4.969250 4.969232 16 O 3.552316 3.552338 4.839163 5.847112 5.847097 17 O 3.537165 3.537185 4.816797 5.819279 5.819266 18 H 3.229865 2.161982 2.885662 4.201970 4.828659 19 H 2.161971 3.229864 4.444599 4.828626 4.201928 6 7 8 9 10 6 C 0.000000 7 C 2.551684 0.000000 8 C 3.757375 2.699603 0.000000 9 H 3.906263 4.619232 2.802388 0.000000 10 H 3.415353 5.370690 4.704676 2.486509 0.000000 11 H 2.158857 4.704678 5.370686 4.312545 2.485664 12 H 1.088526 2.802390 4.619227 4.994770 4.312544 13 H 2.894051 1.110107 3.477076 5.326237 5.900738 14 H 4.439405 3.477031 1.110097 2.877551 4.982149 15 S 3.969318 1.779721 1.779821 4.477717 5.993617 16 O 4.839125 2.639548 2.639607 5.264984 6.844661 17 O 4.816763 2.639536 2.639603 5.244402 6.814659 18 H 4.444616 3.490047 1.109968 2.862672 4.973060 19 H 2.885621 1.109982 3.490070 5.333986 5.900144 11 12 13 14 15 11 H 0.000000 12 H 2.486507 0.000000 13 H 4.982108 2.877484 0.000000 14 H 5.900742 5.326209 4.021916 0.000000 15 S 5.993590 4.477643 2.428157 2.428209 0.000000 16 O 6.844637 5.264921 2.704431 2.704444 1.446337 17 O 6.814638 5.244348 3.422385 3.422420 1.446761 18 H 5.900178 5.333996 4.401593 1.750074 2.427841 19 H 4.973011 2.862625 1.750062 4.401578 2.427781 16 17 18 19 16 O 0.000000 17 O 2.490768 0.000000 18 H 3.411674 2.705811 0.000000 19 H 3.411658 2.705770 4.055583 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 0.698693 -0.709855 -0.007705 2 6 0 0.698710 0.709887 -0.007704 3 6 0 1.903521 1.408868 -0.001576 4 6 0 3.112629 0.697707 0.004535 5 6 0 3.112608 -0.697756 0.004530 6 6 0 1.903477 -1.408879 -0.001585 7 6 0 -0.647502 -1.349769 -0.011755 8 6 0 -0.647458 1.349834 -0.011764 9 1 0 1.909183 2.497380 -0.001583 10 1 0 4.055953 1.242793 0.009355 11 1 0 4.055914 -1.242871 0.009345 12 1 0 1.909107 -2.497390 -0.001600 13 1 0 -0.783203 -2.010953 -0.893094 14 1 0 -0.783184 2.010963 -0.893128 15 16 0 -1.807394 -0.000014 0.003066 16 8 0 -2.559401 0.000002 -1.232401 17 8 0 -2.527021 0.000002 1.258157 18 1 0 -0.781071 2.027817 0.856864 19 1 0 -0.781074 -2.027766 0.856886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272286 0.6757770 0.5999203 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320337853407 -1.341431443305 -0.014561255627 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 1.320369648855 1.341492116055 -0.014557544366 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 3.597132680694 2.662375063211 -0.002978987305 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 5.882016162248 1.318475822904 0.008569740964 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 5.881976793198 -1.318567075676 0.008560372186 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 3.597050172479 -2.662395078559 -0.002995828833 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223602027832 -2.550693970388 -0.022213830135 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223517655727 2.550816367139 -0.022231005175 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 H9 Shell 9 S 6 bf 33 - 33 3.607833934903 4.719364636910 -0.002992141078 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 34 - 34 7.664639671242 2.348539304971 0.017679238663 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 H11 Shell 11 S 6 bf 35 - 35 7.664566527119 -2.348684913411 0.017658598679 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 H12 Shell 12 S 6 bf 36 - 36 3.607689556864 -4.719382759861 -0.003023975126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.480038898801 -3.800150696731 -1.687702309924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.480004046995 3.800169072744 -1.687766666576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.415480602638 -0.000026948079 0.005793581466 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.836566565402 0.000003094519 -2.328899876947 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.775377621163 0.000003132693 2.377572506384 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.476009419853 3.832018538928 1.619238655296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.476015953692 -3.831922640259 1.619280290858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9374899110 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) = -0.101640888608 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17784 -1.11925 -1.04463 -1.03166 -0.99810 Alpha occ. eigenvalues -- -0.91455 -0.89284 -0.79301 -0.76063 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59588 -0.59512 -0.55557 Alpha occ. eigenvalues -- -0.54849 -0.53902 -0.53415 -0.52359 -0.52249 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43300 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40652 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00745 0.02400 0.07692 0.09670 Alpha virt. eigenvalues -- 0.10704 0.12244 0.13348 0.13870 0.14548 Alpha virt. eigenvalues -- 0.15941 0.16287 0.16482 0.16956 0.17225 Alpha virt. eigenvalues -- 0.17718 0.18792 0.19784 0.20407 0.20665 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32208 0.32717 Alpha virt. eigenvalues -- 0.32946 0.34521 0.36192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17784 -1.11925 -1.04463 -1.03166 -0.99810 1 1 C 1S 0.19699 0.37305 -0.00296 -0.23075 0.28959 2 1PX -0.06145 0.09873 0.00341 0.17675 0.02744 3 1PY 0.04071 0.06804 -0.00066 -0.04595 -0.20383 4 1PZ 0.00011 0.00054 -0.01279 0.00089 0.00030 5 2 C 1S 0.19698 0.37304 -0.00296 -0.23071 -0.28966 6 1PX -0.06144 0.09873 0.00341 0.17675 -0.02743 7 1PY -0.04072 -0.06805 0.00067 0.04597 -0.20381 8 1PZ 0.00011 0.00054 -0.01279 0.00089 -0.00030 9 3 C 1S 0.06666 0.33445 0.00322 0.13741 -0.38398 10 1PX -0.03214 -0.01616 0.00241 0.14982 0.05697 11 1PY -0.02934 -0.13000 -0.00114 -0.04880 0.00715 12 1PZ -0.00010 -0.00008 -0.00265 0.00075 0.00026 13 4 C 1S 0.03559 0.31609 0.00666 0.35825 -0.15472 14 1PX -0.02228 -0.11101 -0.00080 -0.02767 0.07827 15 1PY -0.00804 -0.06041 -0.00136 -0.07530 -0.11330 16 1PZ -0.00010 -0.00057 -0.00056 -0.00015 0.00039 17 5 C 1S 0.03559 0.31609 0.00666 0.35824 0.15478 18 1PX -0.02228 -0.11100 -0.00080 -0.02766 -0.07827 19 1PY 0.00804 0.06041 0.00136 0.07531 -0.11328 20 1PZ -0.00010 -0.00057 -0.00056 -0.00015 -0.00039 21 6 C 1S 0.06666 0.33446 0.00322 0.13737 0.38399 22 1PX -0.03215 -0.01616 0.00241 0.14983 -0.05694 23 1PY 0.02934 0.13000 0.00114 0.04880 0.00716 24 1PZ -0.00010 -0.00008 -0.00265 0.00075 -0.00026 25 7 C 1S 0.24844 0.08756 -0.00409 -0.28047 0.30517 26 1PX -0.03792 0.09856 -0.00144 -0.07429 0.07718 27 1PY 0.10555 0.02284 -0.00108 -0.06472 -0.02094 28 1PZ 0.00097 0.00005 -0.05002 0.00097 0.00032 29 8 C 1S 0.24839 0.08756 -0.00408 -0.28040 -0.30521 30 1PX -0.03791 0.09855 -0.00144 -0.07428 -0.07720 31 1PY -0.10554 -0.02285 0.00108 0.06473 -0.02092 32 1PZ 0.00097 0.00005 -0.05001 0.00097 -0.00032 33 9 H 1S 0.01988 0.09573 0.00091 0.03820 -0.17239 34 10 H 1S 0.00701 0.08881 0.00238 0.13346 -0.06542 35 11 H 1S 0.00701 0.08882 0.00238 0.13346 0.06544 36 12 H 1S 0.01989 0.09573 0.00091 0.03818 0.17240 37 13 H 1S 0.08547 0.02940 0.01982 -0.09981 0.13826 38 14 H 1S 0.08546 0.02940 0.01982 -0.09979 -0.13827 39 15 S 1S 0.62038 -0.17473 -0.00005 0.05185 0.00000 40 1PX -0.05345 0.13031 -0.00941 -0.25435 0.00000 41 1PY -0.00001 0.00000 0.00000 0.00002 -0.12061 42 1PZ 0.00047 -0.00010 -0.45493 0.01028 0.00000 43 1D 0 0.04020 -0.02974 -0.00156 0.04990 0.00000 44 1D+1 0.00083 -0.00083 0.09995 -0.00066 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00021 46 1D+2 0.01769 -0.00610 0.00146 0.01159 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 48 16 O 1S 0.32724 -0.17676 0.59022 0.24048 0.00000 49 1PX 0.12321 -0.03717 0.13819 0.00993 0.00000 50 1PY -0.00001 0.00000 0.00000 0.00000 -0.02787 51 1PZ 0.20383 -0.09337 0.15591 0.09699 0.00000 52 17 O 1S 0.32634 -0.17351 -0.58407 0.25928 0.00000 53 1PX 0.11764 -0.03382 -0.13402 0.01154 0.00000 54 1PY -0.00001 0.00000 0.00000 0.00000 -0.02792 55 1PZ -0.20668 0.09331 0.15732 -0.10216 0.00000 56 18 H 1S 0.08541 0.02942 -0.02227 -0.09859 -0.13882 57 19 H 1S 0.08543 0.02942 -0.02228 -0.09862 0.13881 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89284 -0.79301 -0.76063 -0.72275 1 1 C 1S 0.05231 -0.22482 -0.20030 0.24561 -0.06339 2 1PX -0.17201 -0.19152 0.07539 0.09780 0.11084 3 1PY -0.03500 -0.05652 -0.31931 -0.15741 0.09843 4 1PZ -0.00066 -0.00069 0.00039 0.00041 0.00162 5 2 C 1S -0.05244 -0.22477 -0.20027 -0.24563 -0.06343 6 1PX 0.17195 -0.19160 0.07540 -0.09784 0.11081 7 1PY -0.03496 0.05656 0.31933 -0.15735 -0.09846 8 1PZ 0.00066 -0.00069 0.00039 -0.00041 0.00162 9 3 C 1S 0.29573 -0.16101 0.30727 -0.07705 0.08783 10 1PX 0.13185 0.17522 0.02075 0.32336 0.06189 11 1PY -0.00993 0.02232 0.18924 0.00594 -0.02919 12 1PZ 0.00061 0.00095 0.00011 0.00167 0.00064 13 4 C 1S 0.24110 0.32270 -0.09255 0.28175 -0.06357 14 1PX -0.06914 0.14483 -0.11893 0.05298 -0.14096 15 1PY 0.16972 -0.12264 0.19264 0.18948 0.07429 16 1PZ -0.00036 0.00075 -0.00059 0.00027 -0.00059 17 5 C 1S -0.24094 0.32281 -0.09253 -0.28173 -0.06362 18 1PX 0.06920 0.14480 -0.11893 -0.05295 -0.14098 19 1PY 0.16977 0.12256 -0.19265 0.18949 -0.07425 20 1PZ 0.00037 0.00075 -0.00059 -0.00027 -0.00059 21 6 C 1S -0.29578 -0.16090 0.30726 0.07705 0.08786 22 1PX -0.13176 0.17530 0.02078 -0.32336 0.06183 23 1PY -0.00993 -0.02232 -0.18925 0.00592 0.02919 24 1PZ -0.00060 0.00095 0.00011 -0.00167 0.00064 25 7 C 1S 0.38429 0.24459 0.16190 -0.17536 -0.14989 26 1PX -0.02067 -0.09929 -0.06455 0.21001 -0.18797 27 1PY -0.02814 0.01706 -0.16514 0.04852 0.22164 28 1PZ 0.00001 -0.00030 -0.00028 0.00036 0.00252 29 8 C 1S -0.38420 0.24476 0.16191 0.17542 -0.14985 30 1PX 0.02062 -0.09928 -0.06452 -0.20998 -0.18798 31 1PY -0.02814 -0.01703 0.16514 0.04857 -0.22158 32 1PZ -0.00001 -0.00030 -0.00028 -0.00036 0.00252 33 9 H 1S 0.12771 -0.05775 0.25063 -0.02944 0.02043 34 10 H 1S 0.12171 0.18144 -0.04448 0.21195 -0.08161 35 11 H 1S -0.12163 0.18150 -0.04446 -0.21193 -0.08165 36 12 H 1S -0.12773 -0.05770 0.25063 0.02946 0.02044 37 13 H 1S 0.17963 0.10697 0.13386 -0.11088 -0.13517 38 14 H 1S -0.17959 0.10706 0.13386 0.11093 -0.13513 39 15 S 1S 0.00003 0.12759 0.02472 -0.00003 0.39219 40 1PX 0.00005 0.20989 0.00841 -0.00001 0.12881 41 1PY -0.20765 0.00003 -0.00001 0.20989 0.00001 42 1PZ 0.00000 -0.00276 -0.00029 0.00000 -0.00171 43 1D 0 -0.00001 -0.04118 -0.00724 0.00000 -0.01801 44 1D+1 0.00000 -0.00085 -0.00018 0.00000 -0.00028 45 1D-1 0.00044 0.00000 0.00000 -0.00047 0.00000 46 1D+2 -0.00001 -0.02026 -0.01691 0.00000 -0.00973 47 1D-2 -0.03247 0.00000 0.00000 0.02232 0.00000 48 16 O 1S -0.00006 -0.22381 -0.05159 0.00003 -0.38923 49 1PX 0.00001 0.03407 0.00729 -0.00001 0.13701 50 1PY -0.05635 0.00001 0.00000 0.08305 0.00000 51 1PZ -0.00001 -0.03102 0.00373 -0.00001 0.16133 52 17 O 1S -0.00006 -0.22280 -0.05037 0.00003 -0.38929 53 1PX 0.00001 0.03475 0.00690 -0.00001 0.13265 54 1PY -0.05629 0.00001 0.00000 0.08267 0.00000 55 1PZ 0.00001 0.02995 -0.00401 0.00001 -0.16458 56 18 H 1S -0.17978 0.10656 0.13500 0.11078 -0.13501 57 19 H 1S 0.17982 0.10647 0.13500 -0.11073 -0.13506 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59843 -0.59588 -0.59512 -0.55557 1 1 C 1S -0.06700 0.18960 0.04803 0.07633 0.10908 2 1PX 0.20891 -0.16497 0.07414 0.12046 0.15217 3 1PY -0.02632 -0.08503 -0.09815 -0.15090 -0.01101 4 1PZ 0.00011 -0.00125 0.23140 -0.14694 0.00780 5 2 C 1S -0.06699 -0.18962 0.04805 0.07631 -0.10907 6 1PX 0.20889 0.16496 0.07413 0.12049 -0.15211 7 1PY 0.02632 -0.08503 0.09815 0.15088 -0.01094 8 1PZ 0.00011 0.00130 0.23138 -0.14692 -0.00781 9 3 C 1S -0.07108 0.18963 -0.01638 -0.02450 -0.02287 10 1PX -0.06007 -0.00750 -0.17815 -0.27885 0.04602 11 1PY -0.29964 0.21550 0.03175 0.05197 0.37170 12 1PZ -0.00066 0.00021 0.11716 -0.07702 -0.00346 13 4 C 1S -0.02054 -0.19512 0.00068 0.00031 -0.05042 14 1PX -0.23826 -0.16068 0.16939 0.26970 0.12705 15 1PY -0.24097 -0.10150 -0.08423 -0.12901 0.00213 16 1PZ -0.00138 -0.00073 0.06914 -0.04250 -0.00056 17 5 C 1S -0.02055 0.19512 0.00066 0.00034 0.05042 18 1PX -0.23826 0.16062 0.16938 0.26974 -0.12698 19 1PY 0.24099 -0.10151 0.08424 0.12898 0.00218 20 1PZ -0.00138 0.00075 0.06914 -0.04250 0.00056 21 6 C 1S -0.07107 -0.18963 -0.01636 -0.02454 0.02288 22 1PX -0.06007 0.00755 -0.17815 -0.27885 -0.04611 23 1PY 0.29964 0.21552 -0.03177 -0.05192 0.37169 24 1PZ -0.00066 -0.00019 0.11717 -0.07702 0.00346 25 7 C 1S 0.09128 0.03132 -0.03118 -0.05048 -0.02794 26 1PX -0.15565 0.31267 0.04156 0.06281 -0.16483 27 1PY -0.23939 0.08058 -0.06785 -0.10244 0.22408 28 1PZ -0.00194 -0.00244 0.38574 -0.24385 0.03042 29 8 C 1S 0.09130 -0.03131 -0.03117 -0.05048 0.02794 30 1PX -0.15563 -0.31266 0.04158 0.06276 0.16478 31 1PY 0.23937 0.08058 0.06782 0.10240 0.22403 32 1PZ -0.00194 0.00252 0.38567 -0.24379 -0.03043 33 9 H 1S -0.22660 0.24486 0.01338 0.02297 0.25575 34 10 H 1S -0.22358 -0.22931 0.07188 0.11544 0.05253 35 11 H 1S -0.22359 0.22928 0.07185 0.11548 -0.05251 36 12 H 1S -0.22660 -0.24487 0.01340 0.02293 -0.25574 37 13 H 1S 0.14230 -0.04211 -0.18667 0.13189 -0.10440 38 14 H 1S 0.14230 0.04208 -0.18665 0.13185 0.10438 39 15 S 1S 0.00389 0.00000 0.05164 0.08192 0.00000 40 1PX -0.05862 0.00001 -0.11684 -0.18971 0.00004 41 1PY -0.00001 0.22108 0.00000 0.00003 -0.34363 42 1PZ -0.00023 0.00001 0.14256 -0.08745 0.00000 43 1D 0 -0.00334 0.00000 0.00908 0.01593 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0.00000 0.65781 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67452 42 1PZ 0.00000 0.63882 43 1D 0 0.00000 0.00000 0.12829 44 1D+1 0.00000 0.00000 0.00000 0.09428 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05865 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01417 47 1D-2 0.00000 0.07361 48 16 O 1S 0.00000 0.00000 1.87840 49 1PX 0.00000 0.00000 0.00000 1.72121 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83945 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.48511 52 17 O 1S 0.00000 1.87860 53 1PX 0.00000 0.00000 1.73121 54 1PY 0.00000 0.00000 0.00000 1.83957 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47469 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77292 57 19 H 1S 0.00000 0.77291 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 0.92098 3 1PY 0.94862 4 1PZ 1.00439 5 2 C 1S 1.08290 6 1PX 0.92100 7 1PY 0.94862 8 1PZ 1.00437 9 3 C 1S 1.10637 10 1PX 0.97272 11 1PY 1.07364 12 1PZ 1.01699 13 4 C 1S 1.10577 14 1PX 1.03951 15 1PY 0.99566 16 1PZ 0.99625 17 5 C 1S 1.10577 18 1PX 1.03951 19 1PY 0.99566 20 1PZ 0.99626 21 6 C 1S 1.10637 22 1PX 0.97272 23 1PY 1.07364 24 1PZ 1.01699 25 7 C 1S 1.14664 26 1PX 1.15807 27 1PY 1.23301 28 1PZ 1.25922 29 8 C 1S 1.14664 30 1PX 1.15806 31 1PY 1.23301 32 1PZ 1.25920 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84884 36 12 H 1S 0.84247 37 13 H 1S 0.77287 38 14 H 1S 0.77288 39 15 S 1S 1.21592 40 1PX 0.65781 41 1PY 0.67452 42 1PZ 0.63882 43 1D 0 0.12829 44 1D+1 0.09428 45 1D-1 0.05865 46 1D+2 0.01417 47 1D-2 0.07361 48 16 O 1S 1.87840 49 1PX 1.72121 50 1PY 1.83945 51 1PZ 1.48511 52 17 O 1S 1.87860 53 1PX 1.73121 54 1PY 1.83957 55 1PZ 1.47469 56 18 H 1S 0.77292 57 19 H 1S 0.77291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956880 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169728 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796935 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796905 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848845 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848845 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772867 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772881 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.556074 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924171 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772925 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772909 Mulliken charges: 1 1 C 0.043110 2 C 0.043120 3 C -0.169731 4 C -0.137196 5 C -0.137203 6 C -0.169728 7 C -0.796935 8 C -0.796905 9 H 0.157529 10 H 0.151155 11 H 0.151155 12 H 0.157527 13 H 0.227133 14 H 0.227119 15 S 2.443926 16 O -0.924171 17 O -0.924071 18 H 0.227075 19 H 0.227091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043110 2 C 0.043120 3 C -0.012202 4 C 0.013958 5 C 0.013952 6 C -0.012201 7 C -0.342711 8 C -0.342710 15 S 2.443926 16 O -0.924171 17 O -0.924071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5803 Y= -0.0005 Z= -0.0715 Tot= 5.5808 N-N= 3.409374899110D+02 E-N=-6.097200429004D+02 KE=-3.445503250208D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177836 -1.007742 2 O -1.119249 -1.081518 3 O -1.044627 -0.846507 4 O -1.031657 -0.985889 5 O -0.998099 -1.003118 6 O -0.914553 -0.917544 7 O -0.892843 -0.861545 8 O -0.793015 -0.778361 9 O -0.760630 -0.732073 10 O -0.722755 -0.650919 11 O -0.645338 -0.624187 12 O -0.598430 -0.585395 13 O -0.595876 -0.546988 14 O -0.595120 -0.522373 15 O -0.555567 -0.499043 16 O -0.548485 -0.543385 17 O -0.539022 -0.473876 18 O -0.534152 -0.487143 19 O -0.523592 -0.435294 20 O -0.522490 -0.395216 21 O -0.480312 -0.458403 22 O -0.476063 -0.442125 23 O -0.459261 -0.434138 24 O -0.433005 -0.302700 25 O -0.428146 -0.264075 26 O -0.421105 -0.258089 27 O -0.406523 -0.303791 28 O -0.372836 -0.395684 29 O -0.361008 -0.390392 30 V -0.007546 -0.287269 31 V -0.007450 -0.285232 32 V 0.024001 -0.191645 33 V 0.076916 -0.243520 34 V 0.096700 -0.192159 35 V 0.107044 -0.157464 36 V 0.122438 -0.172491 37 V 0.133479 -0.123860 38 V 0.138703 -0.114764 39 V 0.145476 -0.223910 40 V 0.159412 -0.193464 41 V 0.162873 -0.174932 42 V 0.164824 -0.184065 43 V 0.169561 -0.270382 44 V 0.172253 -0.200793 45 V 0.177178 -0.212259 46 V 0.187921 -0.248247 47 V 0.197836 -0.259688 48 V 0.204075 -0.265992 49 V 0.206648 -0.257982 50 V 0.209449 -0.234398 51 V 0.211507 -0.228991 52 V 0.214942 -0.200583 53 V 0.322075 -0.117604 54 V 0.327167 -0.116757 55 V 0.329464 -0.111674 56 V 0.345210 -0.076510 57 V 0.361920 -0.039378 Total kinetic energy from orbitals=-3.445503250208D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096968 0.000228398 0.000076431 2 6 -0.000093798 -0.000228038 0.000076761 3 6 0.000196476 0.000027333 -0.000054665 4 6 -0.000138638 0.000159391 -0.000026389 5 6 -0.000139189 -0.000159288 -0.000026625 6 6 0.000197578 -0.000026699 -0.000054548 7 6 -0.000169540 0.000071157 -0.000026259 8 6 -0.000195751 -0.000103403 -0.000027661 9 1 -0.000000285 -0.000046746 0.000012922 10 1 -0.000035790 -0.000037428 0.000005584 11 1 -0.000035409 0.000037230 0.000005642 12 1 -0.000000369 0.000046354 0.000012984 13 1 0.000072277 0.000074822 0.000048013 14 1 0.000072577 -0.000073258 0.000048120 15 16 -0.000020503 0.000029617 0.000332076 16 8 0.000028885 -0.000000518 -0.000123595 17 8 0.000154964 -0.000000257 -0.000276551 18 1 0.000102046 -0.000042859 -0.000000589 19 1 0.000101439 0.000044193 -0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332076 RMS 0.000109466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316988 RMS 0.000062228 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01194 0.01425 0.01623 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03175 0.04765 0.05815 0.05991 0.06467 Eigenvalues --- 0.08105 0.08572 0.08611 0.09201 0.09340 Eigenvalues --- 0.10599 0.13500 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24060 Eigenvalues --- 0.24653 0.27378 0.27455 0.32152 0.32589 Eigenvalues --- 0.32590 0.32602 0.32603 0.33080 0.34871 Eigenvalues --- 0.34871 0.34983 0.34984 0.38682 0.41762 Eigenvalues --- 0.44080 0.45681 0.46122 0.46699 0.97400 Eigenvalues --- 0.97594 RFO step: Lambda=-2.82336706D-06 EMin= 6.98517376D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187024 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00064 -0.00064 2.68228 R2 2.63220 0.00005 0.00000 0.00010 0.00010 2.63230 R3 2.81674 -0.00010 0.00000 -0.00033 -0.00033 2.81641 R4 2.63221 0.00005 0.00000 0.00010 0.00010 2.63231 R5 2.81672 -0.00010 0.00000 -0.00032 -0.00032 2.81639 R6 2.65083 -0.00019 0.00000 -0.00042 -0.00042 2.65041 R7 2.05702 -0.00005 0.00000 -0.00013 -0.00013 2.05688 R8 2.63704 0.00005 0.00000 0.00010 0.00010 2.63714 R9 2.05885 -0.00005 0.00000 -0.00014 -0.00014 2.05871 R10 2.65083 -0.00019 0.00000 -0.00042 -0.00042 2.65041 R11 2.05885 -0.00005 0.00000 -0.00014 -0.00014 2.05871 R12 2.05702 -0.00005 0.00000 -0.00013 -0.00013 2.05688 R13 2.09780 -0.00009 0.00000 -0.00028 -0.00028 2.09752 R14 3.36319 -0.00013 0.00000 -0.00041 -0.00041 3.36277 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09778 -0.00009 0.00000 -0.00028 -0.00028 2.09750 R17 3.36337 -0.00016 0.00000 -0.00054 -0.00054 3.36283 R18 2.09754 -0.00004 0.00000 -0.00012 -0.00012 2.09742 R19 2.73318 0.00009 0.00000 0.00009 0.00009 2.73327 R20 2.73398 -0.00032 0.00000 -0.00033 -0.00033 2.73366 A1 2.09652 0.00003 0.00000 0.00011 0.00011 2.09663 A2 2.01454 -0.00001 0.00000 -0.00006 -0.00006 2.01448 A3 2.17213 -0.00002 0.00000 -0.00005 -0.00005 2.17208 A4 2.09650 0.00003 0.00000 0.00011 0.00011 2.09662 A5 2.01454 -0.00001 0.00000 -0.00005 -0.00005 2.01449 A6 2.17213 -0.00002 0.00000 -0.00005 -0.00005 2.17208 A7 2.08423 -0.00004 0.00000 -0.00017 -0.00017 2.08405 A8 2.10170 0.00002 0.00000 0.00009 0.00009 2.10178 A9 2.09726 0.00002 0.00000 0.00009 0.00009 2.09735 A10 2.10245 0.00001 0.00000 0.00006 0.00006 2.10251 A11 2.08597 0.00001 0.00000 0.00006 0.00006 2.08603 A12 2.09477 -0.00002 0.00000 -0.00012 -0.00012 2.09464 A13 2.10245 0.00001 0.00000 0.00006 0.00006 2.10251 A14 2.09477 -0.00002 0.00000 -0.00012 -0.00012 2.09464 A15 2.08597 0.00001 0.00000 0.00006 0.00006 2.08603 A16 2.08422 -0.00004 0.00000 -0.00017 -0.00017 2.08405 A17 2.10170 0.00002 0.00000 0.00009 0.00009 2.10179 A18 2.09726 0.00002 0.00000 0.00009 0.00009 2.09735 A19 1.94793 -0.00007 0.00000 -0.00090 -0.00090 1.94704 A20 1.83692 0.00004 0.00000 0.00018 0.00018 1.83709 A21 1.94850 -0.00005 0.00000 -0.00048 -0.00048 1.94803 A22 1.95914 0.00000 0.00000 -0.00007 -0.00007 1.95907 A23 1.81603 0.00003 0.00000 0.00040 0.00040 1.81643 A24 1.95876 0.00005 0.00000 0.00083 0.00083 1.95959 A25 1.94796 -0.00007 0.00000 -0.00090 -0.00090 1.94706 A26 1.83687 0.00004 0.00000 0.00020 0.00020 1.83708 A27 1.94855 -0.00006 0.00000 -0.00049 -0.00049 1.94805 A28 1.95910 0.00000 0.00000 -0.00006 -0.00006 1.95903 A29 1.81608 0.00003 0.00000 0.00039 0.00039 1.81646 A30 1.95873 0.00005 0.00000 0.00083 0.00083 1.95956 A31 1.72175 -0.00007 0.00000 -0.00022 -0.00022 1.72153 A32 1.90896 0.00000 0.00000 -0.00025 -0.00025 1.90871 A33 1.90859 0.00002 0.00000 0.00012 0.00012 1.90871 A34 1.90893 0.00000 0.00000 -0.00024 -0.00024 1.90869 A35 1.90857 0.00002 0.00000 0.00012 0.00012 1.90869 A36 2.07421 0.00002 0.00000 0.00037 0.00037 2.07457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13953 -0.00003 0.00000 -0.00144 -0.00144 -3.14097 D3 3.13952 0.00003 0.00000 0.00145 0.00145 3.14096 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D6 -3.14155 0.00000 0.00000 0.00010 0.00010 -3.14145 D7 -3.13935 -0.00003 0.00000 -0.00163 -0.00163 -3.14097 D8 0.00232 -0.00003 0.00000 -0.00148 -0.00148 0.00083 D9 2.11886 0.00000 0.00000 0.00118 0.00118 2.12004 D10 -0.01066 0.00002 0.00000 0.00165 0.00165 -0.00901 D11 -2.14005 -0.00004 0.00000 0.00080 0.00080 -2.13925 D12 -1.02491 0.00004 0.00000 0.00269 0.00269 -1.02221 D13 3.12876 0.00005 0.00000 0.00317 0.00317 3.13193 D14 0.99937 -0.00001 0.00000 0.00232 0.00232 1.00169 D15 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D16 3.14155 0.00000 0.00000 -0.00010 -0.00010 3.14145 D17 3.13936 0.00003 0.00000 0.00162 0.00162 3.14098 D18 -0.00230 0.00003 0.00000 0.00148 0.00148 -0.00082 D19 -2.11878 -0.00001 0.00000 -0.00120 -0.00120 -2.11998 D20 0.01068 -0.00002 0.00000 -0.00166 -0.00166 0.00902 D21 2.14003 0.00004 0.00000 -0.00080 -0.00080 2.13923 D22 1.02498 -0.00004 0.00000 -0.00272 -0.00271 1.02226 D23 -3.12875 -0.00005 0.00000 -0.00317 -0.00317 -3.13192 D24 -0.99940 0.00001 0.00000 -0.00231 -0.00231 -1.00171 D25 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D26 -3.14157 0.00000 0.00000 0.00011 0.00011 -3.14146 D27 -3.14155 0.00000 0.00000 0.00010 0.00010 -3.14145 D28 0.00009 0.00000 0.00000 0.00025 0.00025 0.00034 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14154 0.00000 0.00000 0.00015 0.00015 -3.14139 D31 3.14154 0.00000 0.00000 -0.00015 -0.00015 3.14139 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D34 3.14155 0.00000 0.00000 -0.00010 -0.00010 3.14145 D35 3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14146 D36 -0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00034 D37 0.01478 -0.00002 0.00000 -0.00230 -0.00230 0.01249 D38 2.00713 -0.00006 0.00000 -0.00274 -0.00274 2.00439 D39 -1.97705 -0.00002 0.00000 -0.00237 -0.00237 -1.97942 D40 -2.10747 0.00003 0.00000 -0.00128 -0.00128 -2.10874 D41 -0.11512 0.00000 0.00000 -0.00173 -0.00173 -0.11684 D42 2.18389 0.00004 0.00000 -0.00135 -0.00135 2.18254 D43 2.13751 -0.00003 0.00000 -0.00229 -0.00229 2.13522 D44 -2.15333 -0.00007 0.00000 -0.00274 -0.00274 -2.15606 D45 0.14568 -0.00003 0.00000 -0.00236 -0.00236 0.14332 D46 -0.01479 0.00002 0.00000 0.00230 0.00230 -0.01249 D47 -2.00716 0.00006 0.00000 0.00275 0.00275 -2.00441 D48 1.97706 0.00002 0.00000 0.00236 0.00236 1.97942 D49 2.10744 -0.00003 0.00000 0.00129 0.00129 2.10873 D50 0.11507 0.00000 0.00000 0.00175 0.00175 0.11682 D51 -2.18390 -0.00004 0.00000 0.00136 0.00136 -2.18254 D52 -2.13752 0.00003 0.00000 0.00229 0.00229 -2.13523 D53 2.15329 0.00007 0.00000 0.00275 0.00275 2.15603 D54 -0.14568 0.00003 0.00000 0.00236 0.00236 -0.14332 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007108 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-1.411751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698528 -0.709696 -0.004960 2 6 0 0.698537 0.709706 -0.004960 3 6 0 1.903311 1.408853 0.001516 4 6 0 3.112186 0.697735 0.007928 5 6 0 3.112173 -0.697781 0.007925 6 6 0 1.903282 -1.408874 0.001512 7 6 0 -0.647535 -1.349461 -0.011348 8 6 0 -0.647505 1.349500 -0.011357 9 1 0 1.908942 2.497295 0.001414 10 1 0 4.055508 1.242671 0.013123 11 1 0 4.055483 -1.242736 0.013116 12 1 0 1.908891 -2.497315 0.001405 13 1 0 -0.780362 -2.011260 -0.892475 14 1 0 -0.780350 2.011261 -0.892500 15 16 0 -1.807472 0.000012 -0.001387 16 8 0 -2.553716 0.000030 -1.240401 17 8 0 -2.532419 0.000033 1.250440 18 1 0 -0.782454 2.026690 0.857602 19 1 0 -0.782458 -2.026663 0.857620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419402 0.000000 3 C 2.437170 1.392957 0.000000 4 C 2.794061 2.413713 1.402537 0.000000 5 C 2.413709 2.794070 2.428847 1.395516 0.000000 6 C 1.392956 2.437178 2.817727 2.428846 1.402537 7 C 1.490377 2.460106 3.757030 4.280992 3.815817 8 C 2.460108 1.490371 2.551539 3.815815 4.280994 9 H 3.427818 2.158841 1.088456 2.164776 3.414135 10 H 3.883475 3.399063 2.158635 1.089421 2.157606 11 H 3.399060 3.883483 3.415100 2.157606 1.089420 12 H 2.158843 3.427825 3.906172 3.414133 2.164775 13 H 2.160756 3.221566 4.438299 4.827144 4.205684 14 H 3.221554 2.160759 2.892092 4.205706 4.827153 15 S 2.604560 2.604566 3.969226 4.968898 4.968894 16 O 3.550650 3.550648 4.836551 5.843592 5.843591 17 O 3.538186 3.538183 4.818743 5.821700 5.821701 18 H 3.228797 2.161434 2.885817 4.201939 4.828334 19 H 2.161427 3.228794 4.443990 4.828310 4.201912 6 7 8 9 10 6 C 0.000000 7 C 2.551542 0.000000 8 C 3.757034 2.698961 0.000000 9 H 3.906173 4.618795 2.802324 0.000000 10 H 3.415099 5.370136 4.704290 2.486355 0.000000 11 H 2.158635 4.704293 5.370138 4.312262 2.485407 12 H 1.088455 2.802329 4.618800 4.994610 4.312261 13 H 2.892063 1.109958 3.476885 5.325267 5.898628 14 H 4.438295 3.476855 1.109950 2.875344 4.979599 15 S 3.969215 1.779503 1.779534 4.477518 5.993242 16 O 4.836547 2.639171 2.639178 5.262485 6.840857 17 O 4.818743 2.639323 2.639335 5.246148 6.817322 18 H 4.444004 3.488793 1.109904 2.863240 4.973299 19 H 2.885791 1.109916 3.488812 5.333191 5.899800 11 12 13 14 15 11 H 0.000000 12 H 2.486355 0.000000 13 H 4.979570 2.875301 0.000000 14 H 5.898637 5.325255 4.022521 0.000000 15 S 5.993236 4.477500 2.427799 2.427794 0.000000 16 O 6.840854 5.262478 2.703910 2.703869 1.446386 17 O 6.817323 5.246148 3.421562 3.421545 1.446589 18 H 5.899825 5.333201 4.400889 1.750172 2.428158 19 H 4.973269 2.863211 1.750164 4.400881 2.428160 16 17 18 19 16 O 0.000000 17 O 2.490931 0.000000 18 H 3.412673 2.706296 0.000000 19 H 3.412701 2.706320 4.053354 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 0.698611 -0.709696 -0.005426 2 6 0 0.698609 0.709706 -0.005425 3 6 0 1.903386 1.408863 -0.001025 4 6 0 3.112277 0.697756 0.003303 5 6 0 3.112275 -0.697761 0.003299 6 6 0 1.903381 -1.408864 -0.001031 7 6 0 -0.647455 -1.349473 -0.009493 8 6 0 -0.647448 1.349488 -0.009501 9 1 0 1.909008 2.497305 -0.001137 10 1 0 4.055601 1.242700 0.006871 11 1 0 4.055598 -1.242707 0.006864 12 1 0 1.909000 -2.497305 -0.001147 13 1 0 -0.781795 -2.011273 -0.890390 14 1 0 -0.781817 2.011248 -0.890414 15 16 0 -1.807385 -0.000010 0.002467 16 8 0 -2.555763 0.000003 -1.235258 17 8 0 -2.530172 0.000005 1.255542 18 1 0 -0.780904 2.026677 0.859690 19 1 0 -0.780874 -2.026677 0.859706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275970 0.6758818 0.6000312 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 340.9585732922 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000176 -0.000003 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) = -0.101642798708 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9971 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 -0.000005759 0.000120684 0.000022975 2 6 -0.000000615 -0.000120246 0.000023073 3 6 0.000150941 0.000074735 -0.000036771 4 6 -0.000035339 0.000143229 0.000004470 5 6 -0.000035645 -0.000143159 0.000004506 6 6 0.000151597 -0.000073840 -0.000036712 7 6 -0.000132448 -0.000050697 -0.000004499 8 6 -0.000142630 0.000035650 -0.000005300 9 1 -0.000009575 -0.000007326 0.000012733 10 1 0.000009306 -0.000014406 -0.000003704 11 1 0.000009451 0.000014368 -0.000003708 12 1 -0.000009788 0.000007258 0.000012769 13 1 -0.000001384 -0.000023711 -0.000009918 14 1 0.000000155 0.000027172 -0.000011511 15 16 -0.000050058 0.000008812 0.000229723 16 8 -0.000003974 -0.000001176 -0.000080051 17 8 0.000055026 -0.000001003 -0.000158956 18 1 0.000026134 -0.000026603 0.000021634 19 1 0.000024605 0.000030258 0.000019249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229723 RMS 0.000069023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165131 RMS 0.000033635 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.91D-06 DEPred=-1.41D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8162D-02 Trust test= 1.35D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00381 0.01194 0.01420 0.01623 0.02080 Eigenvalues --- 0.02099 0.02104 0.02116 0.02136 0.02141 Eigenvalues --- 0.03174 0.04823 0.05737 0.05988 0.06422 Eigenvalues --- 0.08106 0.08577 0.08623 0.09197 0.09374 Eigenvalues --- 0.10623 0.13498 0.15957 0.16000 0.16000 Eigenvalues --- 0.16011 0.22000 0.22375 0.23212 0.24061 Eigenvalues --- 0.24653 0.27361 0.27441 0.32151 0.32519 Eigenvalues --- 0.32589 0.32603 0.32611 0.34704 0.34871 Eigenvalues --- 0.34942 0.34984 0.36958 0.39273 0.41762 Eigenvalues --- 0.42991 0.45440 0.46122 0.53025 0.95000 Eigenvalues --- 0.97624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.76998343D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54590 -0.54590 Iteration 1 RMS(Cart)= 0.00273442 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68228 -0.00001 -0.00035 -0.00001 -0.00036 2.68192 R2 2.63230 0.00014 0.00005 0.00044 0.00050 2.63280 R3 2.81641 0.00012 -0.00018 0.00056 0.00037 2.81678 R4 2.63231 0.00014 0.00005 0.00044 0.00050 2.63280 R5 2.81639 0.00012 -0.00018 0.00056 0.00039 2.81678 R6 2.65041 -0.00002 -0.00023 -0.00006 -0.00029 2.65012 R7 2.05688 -0.00001 -0.00007 -0.00003 -0.00010 2.05679 R8 2.63714 0.00013 0.00006 0.00041 0.00046 2.63761 R9 2.05871 0.00000 -0.00008 0.00001 -0.00007 2.05864 R10 2.65041 -0.00002 -0.00023 -0.00006 -0.00029 2.65012 R11 2.05871 0.00000 -0.00008 0.00001 -0.00007 2.05864 R12 2.05688 -0.00001 -0.00007 -0.00003 -0.00010 2.05678 R13 2.09752 0.00002 -0.00015 0.00012 -0.00003 2.09748 R14 3.36277 0.00001 -0.00023 0.00006 -0.00017 3.36261 R15 2.09744 -0.00001 -0.00007 -0.00002 -0.00009 2.09734 R16 2.09750 0.00003 -0.00015 0.00013 -0.00002 2.09748 R17 3.36283 0.00000 -0.00030 0.00002 -0.00028 3.36256 R18 2.09742 0.00000 -0.00007 -0.00001 -0.00007 2.09734 R19 2.73327 0.00007 0.00005 0.00011 0.00016 2.73343 R20 2.73366 -0.00017 -0.00018 -0.00025 -0.00042 2.73323 A1 2.09663 0.00000 0.00006 0.00003 0.00009 2.09671 A2 2.01448 -0.00001 -0.00003 -0.00005 -0.00009 2.01440 A3 2.17208 0.00001 -0.00003 0.00002 0.00000 2.17208 A4 2.09662 0.00001 0.00006 0.00004 0.00010 2.09671 A5 2.01449 -0.00001 -0.00003 -0.00006 -0.00009 2.01440 A6 2.17208 0.00001 -0.00003 0.00002 -0.00001 2.17207 A7 2.08405 -0.00001 -0.00009 -0.00008 -0.00018 2.08387 A8 2.10178 0.00000 0.00005 -0.00005 0.00000 2.10178 A9 2.09735 0.00002 0.00005 0.00014 0.00018 2.09753 A10 2.10251 0.00001 0.00003 0.00005 0.00008 2.10260 A11 2.08603 0.00001 0.00003 0.00014 0.00017 2.08620 A12 2.09464 -0.00002 -0.00007 -0.00019 -0.00026 2.09439 A13 2.10251 0.00001 0.00003 0.00005 0.00009 2.10260 A14 2.09464 -0.00002 -0.00007 -0.00019 -0.00026 2.09438 A15 2.08603 0.00001 0.00003 0.00014 0.00017 2.08620 A16 2.08405 -0.00001 -0.00009 -0.00008 -0.00017 2.08387 A17 2.10179 0.00000 0.00005 -0.00006 -0.00001 2.10178 A18 2.09735 0.00002 0.00005 0.00014 0.00018 2.09753 A19 1.94704 -0.00001 -0.00049 -0.00012 -0.00060 1.94643 A20 1.83709 0.00001 0.00010 0.00004 0.00014 1.83723 A21 1.94803 -0.00001 -0.00026 -0.00018 -0.00044 1.94759 A22 1.95907 0.00000 -0.00004 -0.00001 -0.00004 1.95903 A23 1.81643 0.00001 0.00022 0.00017 0.00038 1.81681 A24 1.95959 0.00000 0.00045 0.00008 0.00054 1.96013 A25 1.94706 -0.00001 -0.00049 -0.00014 -0.00063 1.94643 A26 1.83708 0.00001 0.00011 0.00006 0.00016 1.83724 A27 1.94805 -0.00001 -0.00027 -0.00020 -0.00047 1.94758 A28 1.95903 0.00000 -0.00003 0.00002 -0.00001 1.95902 A29 1.81646 0.00001 0.00021 0.00015 0.00035 1.81682 A30 1.95956 0.00000 0.00045 0.00011 0.00056 1.96012 A31 1.72153 0.00001 -0.00012 0.00006 -0.00007 1.72146 A32 1.90871 -0.00001 -0.00014 -0.00018 -0.00031 1.90840 A33 1.90871 0.00000 0.00006 0.00013 0.00019 1.90890 A34 1.90869 -0.00001 -0.00013 -0.00015 -0.00028 1.90840 A35 1.90869 0.00000 0.00007 0.00015 0.00021 1.90890 A36 2.07457 0.00000 0.00020 0.00001 0.00021 2.07478 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14097 -0.00001 -0.00079 -0.00019 -0.00098 3.14124 D3 3.14096 0.00001 0.00079 0.00019 0.00098 -3.14124 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D5 -0.00007 0.00000 -0.00002 0.00001 -0.00002 -0.00008 D6 -3.14145 0.00000 0.00006 -0.00033 -0.00028 3.14146 D7 -3.14097 -0.00001 -0.00089 -0.00020 -0.00109 3.14112 D8 0.00083 -0.00001 -0.00081 -0.00054 -0.00135 -0.00052 D9 2.12004 0.00001 0.00064 0.00192 0.00257 2.12260 D10 -0.00901 0.00001 0.00090 0.00197 0.00288 -0.00613 D11 -2.13925 0.00000 0.00044 0.00194 0.00238 -2.13687 D12 -1.02221 0.00001 0.00147 0.00213 0.00360 -1.01862 D13 3.13193 0.00001 0.00173 0.00218 0.00391 3.13583 D14 1.00169 0.00001 0.00127 0.00215 0.00341 1.00510 D15 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00008 D16 3.14145 0.00000 -0.00006 0.00033 0.00027 -3.14146 D17 3.14098 0.00001 0.00089 0.00020 0.00109 -3.14112 D18 -0.00082 0.00001 0.00081 0.00054 0.00135 0.00052 D19 -2.11998 -0.00001 -0.00066 -0.00196 -0.00262 -2.12260 D20 0.00902 -0.00001 -0.00090 -0.00198 -0.00288 0.00613 D21 2.13923 0.00000 -0.00044 -0.00193 -0.00236 2.13686 D22 1.02226 -0.00001 -0.00148 -0.00216 -0.00364 1.01862 D23 -3.13192 -0.00001 -0.00173 -0.00218 -0.00391 -3.13583 D24 -1.00171 -0.00001 -0.00126 -0.00213 -0.00339 -1.00510 D25 -0.00007 0.00000 -0.00002 0.00001 -0.00001 -0.00008 D26 -3.14146 0.00000 0.00006 -0.00006 0.00000 -3.14147 D27 -3.14145 0.00000 0.00006 -0.00033 -0.00027 3.14146 D28 0.00034 -0.00001 0.00014 -0.00040 -0.00026 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14139 0.00000 0.00008 -0.00007 0.00001 -3.14138 D31 3.14139 0.00000 -0.00008 0.00007 -0.00001 3.14138 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00008 D34 3.14145 0.00000 -0.00005 0.00033 0.00027 -3.14146 D35 3.14146 0.00000 -0.00006 0.00006 0.00000 3.14147 D36 -0.00034 0.00001 -0.00014 0.00040 0.00026 -0.00008 D37 0.01249 -0.00001 -0.00125 -0.00274 -0.00399 0.00850 D38 2.00439 -0.00002 -0.00150 -0.00294 -0.00443 1.99995 D39 -1.97942 -0.00002 -0.00129 -0.00296 -0.00426 -1.98367 D40 -2.10874 0.00000 -0.00070 -0.00262 -0.00331 -2.11206 D41 -0.11684 -0.00001 -0.00094 -0.00282 -0.00376 -0.12060 D42 2.18254 -0.00001 -0.00073 -0.00285 -0.00358 2.17896 D43 2.13522 -0.00001 -0.00125 -0.00288 -0.00413 2.13109 D44 -2.15606 -0.00002 -0.00149 -0.00308 -0.00457 -2.16064 D45 0.14332 -0.00002 -0.00129 -0.00311 -0.00439 0.13893 D46 -0.01249 0.00001 0.00125 0.00274 0.00399 -0.00850 D47 -2.00441 0.00002 0.00150 0.00296 0.00446 -1.99995 D48 1.97942 0.00002 0.00129 0.00295 0.00424 1.98367 D49 2.10873 0.00000 0.00071 0.00262 0.00333 2.11206 D50 0.11682 0.00001 0.00095 0.00284 0.00379 0.12061 D51 -2.18254 0.00001 0.00074 0.00283 0.00357 -2.17896 D52 -2.13523 0.00001 0.00125 0.00289 0.00414 -2.13109 D53 2.15603 0.00002 0.00150 0.00311 0.00461 2.16064 D54 -0.14332 0.00002 0.00129 0.00310 0.00439 -0.13893 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010411 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-9.698747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698481 -0.709609 -0.003285 2 6 0 0.698489 0.709602 -0.003288 3 6 0 1.903430 1.408998 0.001488 4 6 0 3.112123 0.697861 0.006180 5 6 0 3.112114 -0.697900 0.006181 6 6 0 1.903412 -1.409023 0.001492 7 6 0 -0.647817 -1.349346 -0.009098 8 6 0 -0.647799 1.349360 -0.009105 9 1 0 1.908949 2.497388 0.001632 10 1 0 4.055559 1.242538 0.010040 11 1 0 4.055544 -1.242589 0.010041 12 1 0 1.908917 -2.497412 0.001638 13 1 0 -0.779490 -2.013013 -0.888971 14 1 0 -0.779460 2.013023 -0.888983 15 16 0 -1.807759 0.000032 -0.003585 16 8 0 -2.548639 0.000034 -1.245910 17 8 0 -2.537781 0.000040 1.245030 18 1 0 -0.782835 2.024542 0.861353 19 1 0 -0.782868 -2.024525 0.861361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419211 0.000000 3 C 2.437299 1.393220 0.000000 4 C 2.794052 2.413681 1.402382 0.000000 5 C 2.413680 2.794054 2.428983 1.395761 0.000000 6 C 1.393220 2.437300 2.818021 2.428984 1.402383 7 C 1.490576 2.460049 3.757318 4.281172 3.815979 8 C 2.460052 1.490575 2.551948 3.815979 4.281174 9 H 3.427841 2.159032 1.088404 2.164704 3.414307 10 H 3.883430 3.399135 2.158574 1.089385 2.157638 11 H 3.399134 3.883432 3.415052 2.157639 1.089386 12 H 2.159032 3.427842 3.906415 3.414307 2.164705 13 H 2.160486 3.222032 4.438597 4.826467 4.204212 14 H 3.222033 2.160485 2.890620 4.204210 4.826465 15 S 2.604770 2.604758 3.969652 4.969134 4.969140 16 O 3.548450 3.548441 4.833436 5.839428 5.839432 17 O 3.540520 3.540511 4.822439 5.826072 5.826077 18 H 3.227612 2.161248 2.886916 4.202630 4.828420 19 H 2.161252 3.227613 4.443497 4.828423 4.202636 6 7 8 9 10 6 C 0.000000 7 C 2.551949 0.000000 8 C 3.757321 2.698705 0.000000 9 H 3.906415 4.618932 2.802686 0.000000 10 H 3.415053 5.370287 4.704610 2.486494 0.000000 11 H 2.158574 4.704611 5.370288 4.312235 2.485127 12 H 1.088404 2.802689 4.618936 4.994801 4.312235 13 H 2.890622 1.109940 3.478082 5.325843 5.897841 14 H 4.438597 3.478081 1.109940 2.873213 4.977881 15 S 3.969666 1.779415 1.779388 4.477804 5.993538 16 O 4.833447 2.638873 2.638855 5.259585 6.836422 17 O 4.822452 2.639250 2.639233 5.249400 6.822106 18 H 4.443496 3.486981 1.109867 2.865032 4.974568 19 H 2.886922 1.109867 3.486983 5.332233 5.899900 11 12 13 14 15 11 H 0.000000 12 H 2.486495 0.000000 13 H 4.977884 2.873215 0.000000 14 H 5.897840 5.325843 4.026036 0.000000 15 S 5.993547 4.477827 2.427673 2.427645 0.000000 16 O 6.836429 5.259603 2.703637 2.703612 1.446470 17 O 6.822115 5.249421 3.420223 3.420205 1.446365 18 H 5.899897 5.332234 4.400625 1.750377 2.428421 19 H 4.974574 2.865039 1.750373 4.400626 2.428449 16 17 18 19 16 O 0.000000 17 O 2.490963 0.000000 18 H 3.414272 2.706594 0.000000 19 H 3.414290 2.706619 4.049068 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 0.698673 -0.709610 -0.002906 2 6 0 0.698665 0.709602 -0.002907 3 6 0 1.903605 1.409012 -0.000471 4 6 0 3.112313 0.697888 0.001871 5 6 0 3.112320 -0.697872 0.001871 6 6 0 1.903620 -1.409009 -0.000471 7 6 0 -0.647626 -1.349362 -0.006105 8 6 0 -0.647639 1.349344 -0.006108 9 1 0 1.909112 2.497402 -0.000336 10 1 0 4.055749 1.242576 0.003899 11 1 0 4.055762 -1.242551 0.003897 12 1 0 1.909138 -2.497399 -0.000337 13 1 0 -0.781001 -2.013029 -0.885721 14 1 0 -0.781017 2.013007 -0.885726 15 16 0 -1.807570 0.000003 0.001665 16 8 0 -2.550863 -0.000002 -1.239218 17 8 0 -2.535165 0.000001 1.251695 18 1 0 -0.780992 2.024524 0.864613 19 1 0 -0.780977 -2.024544 0.864614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275942 0.6758257 0.5999878 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 340.9553678954 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000252 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644050136 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9971 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 0.000014643 0.000020673 -0.000015495 2 6 0.000017841 -0.000021065 -0.000015557 3 6 0.000001661 -0.000038985 0.000004112 4 6 -0.000031140 0.000016517 0.000013407 5 6 -0.000031287 -0.000016798 0.000013448 6 6 0.000002540 0.000039477 0.000004129 7 6 0.000079904 -0.000044608 -0.000008394 8 6 0.000084379 0.000050789 -0.000008263 9 1 -0.000016359 0.000007663 -0.000002368 10 1 0.000020825 -0.000000488 -0.000006372 11 1 0.000020726 0.000000521 -0.000006367 12 1 -0.000016457 -0.000007672 -0.000002340 13 1 -0.000036735 -0.000051025 -0.000005678 14 1 -0.000035998 0.000052568 -0.000006207 15 16 0.000020070 -0.000009497 0.000004468 16 8 -0.000015465 0.000000072 -0.000012693 17 8 -0.000040075 0.000000088 0.000013272 18 1 -0.000019280 -0.000023759 0.000018750 19 1 -0.000019795 0.000025529 0.000018150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084379 RMS 0.000026864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045639 RMS 0.000015754 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-06 DEPred=-9.70D-07 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2398D-02 Trust test= 1.29D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00202 0.01194 0.01509 0.01623 0.02078 Eigenvalues --- 0.02099 0.02104 0.02125 0.02136 0.02169 Eigenvalues --- 0.03174 0.05092 0.05926 0.05986 0.06506 Eigenvalues --- 0.08107 0.08618 0.09114 0.09196 0.09896 Eigenvalues --- 0.10647 0.13497 0.15901 0.16000 0.16000 Eigenvalues --- 0.16045 0.22000 0.22609 0.23642 0.24062 Eigenvalues --- 0.24654 0.27381 0.28317 0.32152 0.32564 Eigenvalues --- 0.32589 0.32603 0.33055 0.34851 0.34871 Eigenvalues --- 0.34936 0.34984 0.36827 0.39719 0.41763 Eigenvalues --- 0.44272 0.45474 0.46122 0.53148 0.96335 Eigenvalues --- 0.97832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.44868885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37458 -0.32733 -0.04725 Iteration 1 RMS(Cart)= 0.00218521 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 0.00000 -0.00017 -0.00017 -0.00033 2.68159 R2 2.63280 -0.00003 0.00019 -0.00010 0.00009 2.63290 R3 2.81678 0.00001 0.00012 -0.00010 0.00003 2.81681 R4 2.63280 -0.00003 0.00019 -0.00010 0.00009 2.63290 R5 2.81678 0.00001 0.00013 -0.00009 0.00004 2.81681 R6 2.65012 -0.00002 -0.00013 -0.00014 -0.00027 2.64985 R7 2.05679 0.00001 -0.00004 0.00000 -0.00005 2.05674 R8 2.63761 0.00000 0.00018 0.00000 0.00018 2.63779 R9 2.05864 0.00002 -0.00003 0.00003 0.00000 2.05864 R10 2.65012 -0.00002 -0.00013 -0.00014 -0.00027 2.64985 R11 2.05864 0.00002 -0.00003 0.00003 0.00000 2.05864 R12 2.05678 0.00001 -0.00004 0.00000 -0.00005 2.05674 R13 2.09748 0.00004 -0.00003 0.00007 0.00005 2.09753 R14 3.36261 0.00003 -0.00008 0.00004 -0.00004 3.36256 R15 2.09734 0.00000 -0.00004 -0.00003 -0.00007 2.09728 R16 2.09748 0.00004 -0.00002 0.00008 0.00006 2.09754 R17 3.36256 0.00005 -0.00013 0.00006 -0.00007 3.36249 R18 2.09734 0.00000 -0.00003 -0.00002 -0.00005 2.09729 R19 2.73343 0.00002 0.00006 0.00004 0.00010 2.73353 R20 2.73323 0.00003 -0.00017 -0.00002 -0.00019 2.73304 A1 2.09671 0.00000 0.00004 0.00001 0.00005 2.09676 A2 2.01440 0.00002 -0.00003 0.00010 0.00006 2.01446 A3 2.17208 -0.00002 0.00000 -0.00011 -0.00011 2.17197 A4 2.09671 0.00000 0.00004 0.00001 0.00005 2.09677 A5 2.01440 0.00002 -0.00004 0.00009 0.00006 2.01446 A6 2.17207 -0.00002 0.00000 -0.00011 -0.00011 2.17196 A7 2.08387 0.00001 -0.00008 0.00000 -0.00007 2.08380 A8 2.10178 -0.00002 0.00000 -0.00013 -0.00013 2.10165 A9 2.09753 0.00001 0.00007 0.00013 0.00020 2.09773 A10 2.10260 -0.00001 0.00003 -0.00002 0.00002 2.10262 A11 2.08620 0.00001 0.00007 0.00011 0.00018 2.08638 A12 2.09439 -0.00001 -0.00010 -0.00009 -0.00019 2.09419 A13 2.10260 -0.00001 0.00004 -0.00002 0.00002 2.10262 A14 2.09438 -0.00001 -0.00010 -0.00009 -0.00019 2.09419 A15 2.08620 0.00001 0.00007 0.00011 0.00018 2.08638 A16 2.08387 0.00001 -0.00007 0.00001 -0.00007 2.08381 A17 2.10178 -0.00002 0.00000 -0.00013 -0.00013 2.10165 A18 2.09753 0.00001 0.00007 0.00012 0.00020 2.09773 A19 1.94643 0.00003 -0.00027 0.00030 0.00003 1.94646 A20 1.83723 -0.00003 0.00006 -0.00012 -0.00006 1.83717 A21 1.94759 0.00002 -0.00019 -0.00003 -0.00022 1.94737 A22 1.95903 0.00001 -0.00002 0.00009 0.00007 1.95909 A23 1.81681 -0.00001 0.00016 0.00003 0.00019 1.81700 A24 1.96013 -0.00002 0.00024 -0.00025 -0.00001 1.96012 A25 1.94643 0.00003 -0.00028 0.00029 0.00002 1.94645 A26 1.83724 -0.00003 0.00007 -0.00013 -0.00006 1.83718 A27 1.94758 0.00002 -0.00020 -0.00004 -0.00024 1.94734 A28 1.95902 0.00001 -0.00001 0.00010 0.00009 1.95911 A29 1.81682 -0.00001 0.00015 0.00002 0.00017 1.81699 A30 1.96012 -0.00002 0.00025 -0.00024 0.00001 1.96014 A31 1.72146 0.00002 -0.00004 0.00008 0.00004 1.72150 A32 1.90840 0.00000 -0.00013 0.00005 -0.00008 1.90832 A33 1.90890 0.00000 0.00008 -0.00001 0.00006 1.90896 A34 1.90840 0.00000 -0.00012 0.00004 -0.00007 1.90833 A35 1.90890 0.00000 0.00009 -0.00002 0.00007 1.90897 A36 2.07478 -0.00001 0.00009 -0.00010 -0.00001 2.07477 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14124 0.00001 -0.00043 0.00042 -0.00002 3.14122 D3 -3.14124 -0.00001 0.00044 -0.00041 0.00002 -3.14121 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00008 0.00000 -0.00001 -0.00012 -0.00012 -0.00021 D6 3.14146 0.00000 -0.00010 -0.00006 -0.00016 3.14130 D7 3.14112 0.00001 -0.00049 0.00034 -0.00015 3.14097 D8 -0.00052 0.00001 -0.00058 0.00039 -0.00018 -0.00070 D9 2.12260 0.00001 0.00102 0.00155 0.00257 2.12517 D10 -0.00613 0.00000 0.00116 0.00136 0.00251 -0.00362 D11 -2.13687 0.00003 0.00093 0.00176 0.00269 -2.13418 D12 -1.01862 0.00000 0.00147 0.00112 0.00259 -1.01602 D13 3.13583 -0.00001 0.00161 0.00092 0.00254 3.13837 D14 1.00510 0.00002 0.00139 0.00132 0.00271 1.00781 D15 0.00008 0.00000 0.00001 0.00011 0.00012 0.00021 D16 -3.14146 0.00000 0.00010 0.00006 0.00016 -3.14130 D17 -3.14112 -0.00001 0.00048 -0.00034 0.00014 -3.14098 D18 0.00052 -0.00001 0.00057 -0.00039 0.00018 0.00070 D19 -2.12260 -0.00001 -0.00104 -0.00157 -0.00260 -2.12520 D20 0.00613 0.00000 -0.00116 -0.00136 -0.00252 0.00361 D21 2.13686 -0.00003 -0.00092 -0.00175 -0.00267 2.13419 D22 1.01862 0.00000 -0.00149 -0.00113 -0.00262 1.01600 D23 -3.13583 0.00001 -0.00161 -0.00092 -0.00254 -3.13837 D24 -1.00510 -0.00002 -0.00138 -0.00131 -0.00269 -1.00780 D25 -0.00008 0.00000 -0.00001 -0.00012 -0.00012 -0.00021 D26 -3.14147 0.00000 0.00000 -0.00024 -0.00023 3.14149 D27 3.14146 0.00000 -0.00010 -0.00006 -0.00016 3.14130 D28 0.00008 0.00000 -0.00009 -0.00018 -0.00027 -0.00019 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14138 0.00000 0.00001 -0.00012 -0.00011 -3.14149 D31 3.14138 0.00000 -0.00001 0.00012 0.00011 3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00008 0.00000 0.00001 0.00012 0.00012 0.00021 D34 -3.14146 0.00000 0.00010 0.00006 0.00016 -3.14130 D35 3.14147 0.00000 0.00000 0.00024 0.00023 -3.14149 D36 -0.00008 0.00000 0.00009 0.00018 0.00027 0.00019 D37 0.00850 0.00000 -0.00160 -0.00188 -0.00348 0.00501 D38 1.99995 0.00001 -0.00179 -0.00178 -0.00357 1.99638 D39 -1.98367 0.00000 -0.00171 -0.00189 -0.00360 -1.98727 D40 -2.11206 -0.00002 -0.00130 -0.00222 -0.00352 -2.11558 D41 -0.12060 -0.00001 -0.00149 -0.00212 -0.00361 -0.12421 D42 2.17896 -0.00003 -0.00140 -0.00223 -0.00363 2.17533 D43 2.13109 -0.00001 -0.00165 -0.00214 -0.00380 2.12729 D44 -2.16064 0.00000 -0.00184 -0.00205 -0.00389 -2.16453 D45 0.13893 -0.00001 -0.00176 -0.00216 -0.00391 0.13501 D46 -0.00850 0.00000 0.00160 0.00188 0.00349 -0.00501 D47 -1.99995 -0.00001 0.00180 0.00178 0.00358 -1.99636 D48 1.98367 0.00000 0.00170 0.00190 0.00360 1.98726 D49 2.11206 0.00002 0.00131 0.00222 0.00352 2.11558 D50 0.12061 0.00001 0.00150 0.00212 0.00362 0.12423 D51 -2.17896 0.00003 0.00140 0.00223 0.00363 -2.17533 D52 -2.13109 0.00001 0.00166 0.00215 0.00381 -2.12729 D53 2.16064 0.00000 0.00186 0.00205 0.00390 2.16455 D54 -0.13893 0.00001 0.00176 0.00216 0.00392 -0.13501 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008123 0.001800 NO RMS Displacement 0.002185 0.001200 NO Predicted change in Energy=-4.180521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698473 -0.709524 -0.002593 2 6 0 0.698483 0.709511 -0.002598 3 6 0 1.903432 1.408996 0.001321 4 6 0 3.111991 0.697910 0.005004 5 6 0 3.111983 -0.697947 0.005009 6 6 0 1.903417 -1.409020 0.001330 7 6 0 -0.647802 -1.349350 -0.007480 8 6 0 -0.647789 1.349354 -0.007484 9 1 0 1.908755 2.497361 0.001607 10 1 0 4.055534 1.242404 0.007971 11 1 0 4.055521 -1.242451 0.007980 12 1 0 1.908727 -2.497386 0.001624 13 1 0 -0.779110 -2.015088 -0.885873 14 1 0 -0.779067 2.015111 -0.885874 15 16 0 -1.807714 0.000034 -0.005484 16 8 0 -2.544706 0.000030 -1.250183 17 8 0 -2.541622 0.000036 1.240731 18 1 0 -0.782944 2.022364 0.864601 19 1 0 -0.782994 -2.022345 0.864602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419035 0.000000 3 C 2.437226 1.393269 0.000000 4 C 2.793922 2.413548 1.402238 0.000000 5 C 2.413550 2.793918 2.428954 1.395857 0.000000 6 C 1.393269 2.437223 2.818016 2.428954 1.402238 7 C 1.490590 2.459962 3.757305 4.281060 3.815818 8 C 2.459964 1.490594 2.551934 3.815820 4.281061 9 H 3.427669 2.158978 1.088379 2.164674 3.414347 10 H 3.883297 3.399100 2.158551 1.089383 2.157605 11 H 3.399102 3.883294 3.414923 2.157605 1.089384 12 H 2.158977 3.427666 3.906385 3.414348 2.164675 13 H 2.160540 3.222871 4.439312 4.826457 4.203467 14 H 3.222879 2.160538 2.889687 4.203453 4.826451 15 S 2.604699 2.604686 3.969613 4.968968 4.968974 16 O 3.546570 3.546562 4.830878 5.836159 5.836164 17 O 3.542252 3.542246 4.824916 5.829013 5.829018 18 H 3.226428 2.161075 2.887576 4.202809 4.827986 19 H 2.161081 3.226430 4.442549 4.828002 4.202830 6 7 8 9 10 6 C 0.000000 7 C 2.551932 0.000000 8 C 3.757307 2.698703 0.000000 9 H 3.906385 4.618793 2.802485 0.000000 10 H 3.414924 5.370177 4.704565 2.486689 0.000000 11 H 2.158551 4.704563 5.370178 4.312174 2.484855 12 H 1.088379 2.802483 4.618795 4.994747 4.312174 13 H 2.889705 1.109965 3.479695 5.326766 5.897796 14 H 4.439316 3.479713 1.109971 2.871336 4.976887 15 S 3.969631 1.779392 1.779352 4.477592 5.993442 16 O 4.830890 2.638821 2.638800 5.257086 6.832980 17 O 4.824928 2.639210 2.639186 5.251468 6.825368 18 H 4.442541 3.485289 1.109839 2.866291 4.975241 19 H 2.887596 1.109832 3.485279 5.330855 5.899471 11 12 13 14 15 11 H 0.000000 12 H 2.486689 0.000000 13 H 4.976906 2.871364 0.000000 14 H 5.897790 5.326774 4.030199 0.000000 15 S 5.993452 4.477621 2.427721 2.427702 0.000000 16 O 6.832988 5.257107 2.703840 2.703841 1.446524 17 O 6.825375 5.251487 3.419009 3.419003 1.446262 18 H 5.899454 5.330850 4.400590 1.750495 2.428378 19 H 4.975265 2.866314 1.750494 4.400595 2.428398 16 17 18 19 16 O 0.000000 17 O 2.490916 0.000000 18 H 3.415545 2.706332 0.000000 19 H 3.415545 2.706340 4.044709 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 0.698667 -0.709524 -0.001463 2 6 0 0.698661 0.709512 -0.001464 3 6 0 1.903608 1.409010 -0.000132 4 6 0 3.112180 0.697937 0.000955 5 6 0 3.112187 -0.697920 0.000956 6 6 0 1.903624 -1.409006 -0.000129 7 6 0 -0.647609 -1.349364 -0.003460 8 6 0 -0.647625 1.349339 -0.003458 9 1 0 1.908919 2.497375 0.000146 10 1 0 4.055722 1.242441 0.001897 11 1 0 4.055735 -1.242414 0.001899 12 1 0 1.908947 -2.497372 0.000151 13 1 0 -0.780796 -2.015101 -0.881570 14 1 0 -0.780796 2.015098 -0.881562 15 16 0 -1.807528 0.000007 0.001031 16 8 0 -2.547192 -0.000002 -1.242083 17 8 0 -2.538759 -0.000001 1.248819 18 1 0 -0.780915 2.022346 0.868918 19 1 0 -0.780920 -2.022363 0.868909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276638 0.6758596 0.6000156 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 340.9603042186 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000183 0.000000 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) = -0.101644620552 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 -0.000009153 -0.000061185 -0.000011020 2 6 -0.000010285 0.000060777 -0.000011120 3 6 -0.000038631 -0.000009007 0.000008289 4 6 0.000039871 -0.000033691 0.000008799 5 6 0.000040005 0.000033524 0.000008832 6 6 -0.000038548 0.000008895 0.000008259 7 6 0.000099992 -0.000038072 -0.000027477 8 6 0.000110698 0.000051906 -0.000026867 9 1 -0.000006026 0.000023494 -0.000007696 10 1 0.000019870 0.000010469 -0.000001401 11 1 0.000019726 -0.000010402 -0.000001396 12 1 -0.000006029 -0.000023466 -0.000007698 13 1 -0.000039656 -0.000041635 0.000010271 14 1 -0.000040063 0.000040604 0.000011068 15 16 0.000006558 -0.000012152 -0.000144112 16 8 -0.000003676 0.000000497 0.000032546 17 8 -0.000076217 0.000000402 0.000106851 18 1 -0.000034517 -0.000002354 0.000021330 19 1 -0.000033920 0.000001396 0.000022545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144112 RMS 0.000041100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130747 RMS 0.000023641 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-07 DEPred=-4.18D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00125 0.01194 0.01487 0.01623 0.02090 Eigenvalues --- 0.02099 0.02104 0.02127 0.02136 0.02173 Eigenvalues --- 0.03174 0.05002 0.05986 0.06025 0.06605 Eigenvalues --- 0.08107 0.08619 0.09157 0.09197 0.09831 Eigenvalues --- 0.10635 0.13497 0.15934 0.16000 0.16000 Eigenvalues --- 0.16019 0.22000 0.22753 0.23495 0.24063 Eigenvalues --- 0.24654 0.27381 0.28353 0.32153 0.32589 Eigenvalues --- 0.32603 0.32720 0.32918 0.34871 0.34893 Eigenvalues --- 0.34984 0.35110 0.36867 0.39791 0.41763 Eigenvalues --- 0.45298 0.46122 0.46422 0.56785 0.97568 Eigenvalues --- 1.01809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.00403365D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00471 -0.99930 -0.37467 0.36926 Iteration 1 RMS(Cart)= 0.00212295 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00008 -0.00010 0.00010 0.00000 2.68159 R2 2.63290 0.00001 0.00006 0.00006 0.00012 2.63302 R3 2.81681 0.00002 0.00015 -0.00015 0.00000 2.81680 R4 2.63290 0.00001 0.00006 0.00006 0.00012 2.63301 R5 2.81681 0.00002 0.00016 -0.00016 0.00000 2.81681 R6 2.64985 0.00006 -0.00012 0.00011 -0.00001 2.64983 R7 2.05674 0.00002 0.00000 0.00005 0.00005 2.05679 R8 2.63779 0.00000 0.00015 -0.00003 0.00012 2.63790 R9 2.05864 0.00002 0.00005 0.00001 0.00006 2.05870 R10 2.64985 0.00006 -0.00012 0.00011 -0.00001 2.64983 R11 2.05864 0.00002 0.00005 0.00001 0.00006 2.05870 R12 2.05674 0.00002 0.00000 0.00005 0.00005 2.05679 R13 2.09753 0.00002 0.00015 -0.00013 0.00002 2.09755 R14 3.36256 0.00006 0.00011 0.00006 0.00017 3.36273 R15 2.09728 0.00002 -0.00002 0.00007 0.00005 2.09732 R16 2.09754 0.00002 0.00016 -0.00014 0.00002 2.09756 R17 3.36249 0.00007 0.00013 0.00007 0.00020 3.36269 R18 2.09729 0.00002 -0.00001 0.00005 0.00004 2.09734 R19 2.73353 -0.00003 0.00007 -0.00004 0.00003 2.73356 R20 2.73304 0.00013 -0.00008 0.00012 0.00004 2.73308 A1 2.09676 -0.00001 0.00001 -0.00003 -0.00002 2.09674 A2 2.01446 0.00001 0.00008 0.00001 0.00009 2.01455 A3 2.17197 0.00000 -0.00009 0.00002 -0.00007 2.17190 A4 2.09677 -0.00001 0.00001 -0.00003 -0.00002 2.09675 A5 2.01446 0.00001 0.00008 0.00001 0.00009 2.01454 A6 2.17196 0.00000 -0.00009 0.00002 -0.00007 2.17190 A7 2.08380 0.00002 -0.00001 0.00004 0.00003 2.08384 A8 2.10165 -0.00001 -0.00016 0.00001 -0.00015 2.10150 A9 2.09773 0.00000 0.00017 -0.00005 0.00012 2.09785 A10 2.10262 0.00000 0.00000 -0.00001 -0.00002 2.10260 A11 2.08638 0.00000 0.00015 -0.00003 0.00013 2.08651 A12 2.09419 0.00000 -0.00015 0.00004 -0.00011 2.09408 A13 2.10262 0.00000 0.00000 -0.00001 -0.00002 2.10260 A14 2.09419 0.00000 -0.00015 0.00004 -0.00011 2.09408 A15 2.08638 0.00000 0.00015 -0.00003 0.00013 2.08651 A16 2.08381 0.00002 0.00000 0.00004 0.00004 2.08384 A17 2.10165 -0.00001 -0.00016 0.00001 -0.00015 2.10149 A18 2.09773 0.00000 0.00017 -0.00005 0.00012 2.09785 A19 1.94646 0.00003 0.00036 0.00015 0.00051 1.94698 A20 1.83717 -0.00002 -0.00013 0.00002 -0.00012 1.83705 A21 1.94737 0.00002 -0.00005 0.00001 -0.00004 1.94733 A22 1.95909 0.00000 0.00009 0.00000 0.00009 1.95919 A23 1.81700 -0.00001 0.00005 -0.00010 -0.00005 1.81695 A24 1.96012 -0.00002 -0.00031 -0.00008 -0.00039 1.95974 A25 1.94645 0.00004 0.00035 0.00017 0.00052 1.94697 A26 1.83718 -0.00002 -0.00013 0.00001 -0.00012 1.83706 A27 1.94734 0.00002 -0.00006 0.00002 -0.00003 1.94731 A28 1.95911 0.00000 0.00011 -0.00002 0.00010 1.95921 A29 1.81699 -0.00001 0.00003 -0.00009 -0.00006 1.81693 A30 1.96014 -0.00002 -0.00029 -0.00010 -0.00039 1.95975 A31 1.72150 0.00002 0.00012 -0.00004 0.00008 1.72157 A32 1.90832 0.00001 0.00001 0.00012 0.00013 1.90845 A33 1.90896 -0.00001 0.00002 -0.00012 -0.00010 1.90886 A34 1.90833 0.00001 0.00002 0.00011 0.00013 1.90846 A35 1.90897 -0.00001 0.00003 -0.00013 -0.00010 1.90887 A36 2.07477 -0.00001 -0.00014 0.00004 -0.00010 2.07467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14122 0.00001 0.00051 -0.00018 0.00033 3.14154 D3 -3.14121 -0.00001 -0.00051 0.00018 -0.00032 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00021 0.00000 -0.00011 0.00012 0.00001 -0.00019 D6 3.14130 0.00000 -0.00020 0.00025 0.00005 3.14135 D7 3.14097 0.00001 0.00045 -0.00008 0.00037 3.14134 D8 -0.00070 0.00001 0.00036 0.00005 0.00040 -0.00030 D9 2.12517 0.00001 0.00216 0.00074 0.00290 2.12807 D10 -0.00362 0.00000 0.00193 0.00064 0.00256 -0.00105 D11 -2.13418 0.00003 0.00242 0.00072 0.00313 -2.13105 D12 -1.01602 0.00000 0.00163 0.00093 0.00256 -1.01347 D13 3.13837 -0.00001 0.00140 0.00083 0.00222 3.14059 D14 1.00781 0.00002 0.00188 0.00091 0.00279 1.01060 D15 0.00021 0.00000 0.00011 -0.00012 -0.00002 0.00019 D16 -3.14130 0.00000 0.00020 -0.00025 -0.00005 -3.14135 D17 -3.14098 -0.00001 -0.00045 0.00008 -0.00037 -3.14135 D18 0.00070 -0.00001 -0.00036 -0.00005 -0.00041 0.00030 D19 -2.12520 -0.00001 -0.00219 -0.00072 -0.00290 -2.12811 D20 0.00361 0.00000 -0.00193 -0.00063 -0.00257 0.00105 D21 2.13419 -0.00003 -0.00240 -0.00073 -0.00313 2.13106 D22 1.01600 0.00000 -0.00165 -0.00091 -0.00256 1.01343 D23 -3.13837 0.00001 -0.00140 -0.00083 -0.00223 -3.14060 D24 -1.00780 -0.00002 -0.00187 -0.00092 -0.00279 -1.01059 D25 -0.00021 0.00000 -0.00011 0.00012 0.00001 -0.00019 D26 3.14149 0.00000 -0.00027 0.00018 -0.00009 3.14140 D27 3.14130 0.00000 -0.00020 0.00025 0.00005 3.14135 D28 -0.00019 0.00000 -0.00036 0.00031 -0.00005 -0.00025 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14149 0.00000 -0.00016 0.00006 -0.00010 3.14159 D31 3.14149 0.00000 0.00017 -0.00006 0.00010 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00021 0.00000 0.00011 -0.00012 -0.00002 0.00019 D34 -3.14130 0.00000 0.00020 -0.00025 -0.00005 -3.14135 D35 -3.14149 0.00000 0.00027 -0.00018 0.00009 -3.14140 D36 0.00019 0.00000 0.00036 -0.00031 0.00005 0.00025 D37 0.00501 0.00000 -0.00268 -0.00088 -0.00355 0.00146 D38 1.99638 0.00002 -0.00260 -0.00073 -0.00333 1.99304 D39 -1.98727 0.00000 -0.00277 -0.00068 -0.00344 -1.99071 D40 -2.11558 -0.00003 -0.00308 -0.00108 -0.00416 -2.11974 D41 -0.12421 -0.00001 -0.00301 -0.00093 -0.00394 -0.12815 D42 2.17533 -0.00003 -0.00317 -0.00088 -0.00405 2.17128 D43 2.12729 0.00000 -0.00299 -0.00091 -0.00390 2.12339 D44 -2.16453 0.00002 -0.00292 -0.00076 -0.00368 -2.16821 D45 0.13501 0.00000 -0.00308 -0.00070 -0.00379 0.13122 D46 -0.00501 0.00000 0.00268 0.00088 0.00356 -0.00146 D47 -1.99636 -0.00002 0.00261 0.00072 0.00333 -1.99303 D48 1.98726 0.00000 0.00276 0.00069 0.00345 1.99071 D49 2.11558 0.00003 0.00308 0.00108 0.00416 2.11975 D50 0.12423 0.00001 0.00301 0.00093 0.00394 0.12817 D51 -2.17533 0.00003 0.00317 0.00089 0.00406 -2.17127 D52 -2.12729 0.00000 0.00300 0.00090 0.00390 -2.12339 D53 2.16455 -0.00002 0.00293 0.00074 0.00367 2.16822 D54 -0.13501 0.00000 0.00309 0.00070 0.00379 -0.13122 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007648 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-2.252966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698481 -0.709524 -0.002313 2 6 0 0.698493 0.709514 -0.002317 3 6 0 1.903512 1.409006 0.000971 4 6 0 3.112078 0.697940 0.004042 5 6 0 3.112069 -0.697978 0.004048 6 6 0 1.903494 -1.409028 0.000983 7 6 0 -0.647741 -1.349467 -0.006060 8 6 0 -0.647726 1.349474 -0.006063 9 1 0 1.908690 2.497400 0.001207 10 1 0 4.055712 1.242343 0.006432 11 1 0 4.055696 -1.242394 0.006444 12 1 0 1.908658 -2.497423 0.001228 13 1 0 -0.779176 -2.017648 -0.882593 14 1 0 -0.779133 2.017679 -0.882588 15 16 0 -1.807662 0.000026 -0.007485 16 8 0 -2.541294 0.000025 -1.254185 17 8 0 -2.545077 0.000031 1.236684 18 1 0 -0.783229 2.020030 0.867887 19 1 0 -0.783278 -2.020007 0.867888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419038 0.000000 3 C 2.437269 1.393331 0.000000 4 C 2.794002 2.413621 1.402232 0.000000 5 C 2.413624 2.793998 2.428992 1.395919 0.000000 6 C 1.393332 2.437264 2.818034 2.428992 1.402232 7 C 1.490588 2.460033 3.757407 4.281147 3.815850 8 C 2.460033 1.490593 2.551942 3.815852 4.281147 9 H 3.427679 2.158964 1.088407 2.164764 3.414465 10 H 3.883409 3.399251 2.158650 1.089415 2.157618 11 H 3.399253 3.883405 3.414944 2.157618 1.089416 12 H 2.158964 3.427675 3.906432 3.414466 2.164765 13 H 2.160914 3.224252 4.440659 4.827256 4.203504 14 H 3.224262 2.160915 2.889247 4.203493 4.827253 15 S 2.604658 2.604652 3.969649 4.969010 4.969014 16 O 3.544966 3.544963 4.828762 5.833596 5.833598 17 O 3.543903 3.543902 4.827230 5.831800 5.831802 18 H 3.225396 2.161067 2.888507 4.203281 4.827747 19 H 2.161070 3.225397 4.441679 4.827760 4.203297 6 7 8 9 10 6 C 0.000000 7 C 2.551940 0.000000 8 C 3.757407 2.698941 0.000000 9 H 3.906431 4.618850 2.802329 0.000000 10 H 3.414944 5.370299 4.704675 2.486946 0.000000 11 H 2.158650 4.704672 5.370299 4.312275 2.484737 12 H 1.088407 2.802326 4.618850 4.994823 4.312276 13 H 2.889264 1.109978 3.481824 5.328356 5.898648 14 H 4.440665 3.481843 1.109982 2.869777 4.976669 15 S 3.969659 1.779481 1.779456 4.477525 5.993556 16 O 4.828770 2.639031 2.639019 5.255021 6.830300 17 O 4.827235 2.639213 2.639197 5.253503 6.828418 18 H 4.441672 3.483626 1.109862 2.868004 4.976169 19 H 2.888523 1.109856 3.483614 5.329615 5.899226 11 12 13 14 15 11 H 0.000000 12 H 2.486946 0.000000 13 H 4.976685 2.869805 0.000000 14 H 5.898646 5.328367 4.035326 0.000000 15 S 5.993561 4.477540 2.427881 2.427879 0.000000 16 O 6.830305 5.255034 2.704467 2.704481 1.446539 17 O 6.828420 5.253512 3.417714 3.417715 1.446284 18 H 5.899211 5.329610 4.400800 1.750481 2.428200 19 H 4.976187 2.868021 1.750488 4.400805 2.428204 16 17 18 19 16 O 0.000000 17 O 2.490872 0.000000 18 H 3.416782 2.705645 0.000000 19 H 3.416774 2.705643 4.040037 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 0.698644 -0.709523 -0.000401 2 6 0 0.698643 0.709515 -0.000402 3 6 0 1.903660 1.409018 0.000032 4 6 0 3.112236 0.697964 0.000236 5 6 0 3.112240 -0.697955 0.000239 6 6 0 1.903668 -1.409016 0.000036 7 6 0 -0.647577 -1.349478 -0.000960 8 6 0 -0.647587 1.349463 -0.000955 9 1 0 1.908828 2.497412 0.000259 10 1 0 4.055868 1.242376 0.000390 11 1 0 4.055875 -1.242361 0.000396 12 1 0 1.908843 -2.497411 0.000266 13 1 0 -0.781084 -2.017658 -0.877180 14 1 0 -0.781078 2.017669 -0.877164 15 16 0 -1.807511 0.000004 0.000369 16 8 0 -2.544096 0.000000 -1.244588 17 8 0 -2.541975 -0.000001 1.246283 18 1 0 -0.781025 2.020015 0.873316 19 1 0 -0.781036 -2.020022 0.873306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275474 0.6758426 0.5999926 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 340.9554821373 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000158 0.000000 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) = -0.101645069885 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9971 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 0.000024140 -0.000073198 0.000003527 2 6 0.000020208 0.000073204 0.000003447 3 6 -0.000059271 -0.000026364 0.000001693 4 6 0.000027779 -0.000060355 0.000000460 5 6 0.000028079 0.000060480 0.000000526 6 6 -0.000060329 0.000025844 0.000001654 7 6 0.000049145 0.000006339 -0.000033753 8 6 0.000057631 0.000003333 -0.000033149 9 1 0.000005548 0.000007365 -0.000006032 10 1 -0.000002953 0.000009931 0.000002449 11 1 -0.000003044 -0.000009864 0.000002430 12 1 0.000005628 -0.000007221 -0.000006070 13 1 -0.000011798 -0.000011636 0.000019514 14 1 -0.000012543 0.000009765 0.000020089 15 16 0.000004643 -0.000006031 -0.000172847 16 8 0.000021939 0.000000216 0.000058744 17 8 -0.000059564 0.000000085 0.000107879 18 1 -0.000018015 0.000008038 0.000014165 19 1 -0.000017223 -0.000009932 0.000015272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172847 RMS 0.000039557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123173 RMS 0.000017368 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.49D-07 DEPred=-2.25D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00112 0.01194 0.01456 0.01623 0.02099 Eigenvalues --- 0.02101 0.02104 0.02125 0.02136 0.02136 Eigenvalues --- 0.03175 0.04632 0.05818 0.05987 0.06457 Eigenvalues --- 0.08107 0.08531 0.08619 0.09198 0.09378 Eigenvalues --- 0.10642 0.13498 0.16000 0.16000 0.16000 Eigenvalues --- 0.16236 0.22000 0.22477 0.23306 0.24062 Eigenvalues --- 0.24654 0.27356 0.27393 0.32153 0.32589 Eigenvalues --- 0.32595 0.32603 0.33053 0.34805 0.34871 Eigenvalues --- 0.34984 0.34991 0.37234 0.39432 0.41763 Eigenvalues --- 0.44523 0.45972 0.46122 0.56211 0.97382 Eigenvalues --- 0.99807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.79870750D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71139 -1.02145 0.13135 0.31064 -0.13193 Iteration 1 RMS(Cart)= 0.00074607 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00005 0.00009 0.00005 0.00014 2.68173 R2 2.63302 -0.00004 -0.00002 -0.00008 -0.00010 2.63291 R3 2.81680 0.00000 -0.00012 0.00008 -0.00005 2.81676 R4 2.63301 -0.00004 -0.00002 -0.00008 -0.00010 2.63291 R5 2.81681 -0.00001 -0.00012 0.00007 -0.00005 2.81676 R6 2.64983 0.00003 0.00007 -0.00002 0.00005 2.64989 R7 2.05679 0.00001 0.00005 -0.00002 0.00003 2.05683 R8 2.63790 -0.00004 -0.00004 -0.00007 -0.00012 2.63779 R9 2.05870 0.00000 0.00004 -0.00002 0.00001 2.05871 R10 2.64983 0.00003 0.00007 -0.00002 0.00005 2.64989 R11 2.05870 0.00000 0.00004 -0.00002 0.00001 2.05871 R12 2.05679 0.00001 0.00005 -0.00002 0.00003 2.05683 R13 2.09755 -0.00001 -0.00003 -0.00002 -0.00005 2.09750 R14 3.36273 0.00002 0.00011 0.00000 0.00011 3.36284 R15 2.09732 0.00002 0.00005 0.00005 0.00010 2.09743 R16 2.09756 -0.00001 -0.00004 -0.00002 -0.00006 2.09750 R17 3.36269 0.00003 0.00014 0.00001 0.00015 3.36284 R18 2.09734 0.00002 0.00004 0.00005 0.00009 2.09743 R19 2.73356 -0.00006 -0.00003 -0.00006 -0.00009 2.73347 R20 2.73308 0.00012 0.00012 0.00007 0.00019 2.73327 A1 2.09674 -0.00001 -0.00003 -0.00001 -0.00004 2.09670 A2 2.01455 0.00000 0.00005 -0.00003 0.00002 2.01457 A3 2.17190 0.00001 -0.00002 0.00004 0.00002 2.17192 A4 2.09675 -0.00001 -0.00003 -0.00001 -0.00005 2.09670 A5 2.01454 0.00000 0.00005 -0.00003 0.00002 2.01457 A6 2.17190 0.00001 -0.00002 0.00004 0.00002 2.17192 A7 2.08384 0.00001 0.00006 0.00001 0.00007 2.08391 A8 2.10150 0.00000 -0.00006 0.00005 -0.00001 2.10149 A9 2.09785 -0.00001 0.00000 -0.00006 -0.00006 2.09779 A10 2.10260 0.00000 -0.00002 0.00000 -0.00002 2.10258 A11 2.08651 -0.00001 0.00001 -0.00007 -0.00006 2.08644 A12 2.09408 0.00001 0.00001 0.00007 0.00008 2.09416 A13 2.10260 0.00000 -0.00002 0.00000 -0.00002 2.10258 A14 2.09408 0.00001 0.00001 0.00007 0.00008 2.09416 A15 2.08651 -0.00001 0.00001 -0.00007 -0.00006 2.08644 A16 2.08384 0.00001 0.00006 0.00001 0.00007 2.08391 A17 2.10149 0.00000 -0.00006 0.00005 0.00000 2.10149 A18 2.09785 -0.00001 0.00000 -0.00006 -0.00006 2.09779 A19 1.94698 0.00001 0.00035 0.00001 0.00035 1.94733 A20 1.83705 0.00000 -0.00006 0.00004 -0.00002 1.83703 A21 1.94733 0.00001 0.00006 -0.00002 0.00003 1.94736 A22 1.95919 0.00000 0.00005 0.00007 0.00011 1.95930 A23 1.81695 -0.00001 -0.00011 -0.00005 -0.00016 1.81679 A24 1.95974 -0.00001 -0.00026 -0.00004 -0.00030 1.95943 A25 1.94697 0.00001 0.00036 0.00001 0.00036 1.94733 A26 1.83706 0.00000 -0.00007 0.00004 -0.00003 1.83703 A27 1.94731 0.00001 0.00007 -0.00002 0.00005 1.94736 A28 1.95921 0.00000 0.00004 0.00006 0.00010 1.95931 A29 1.81693 -0.00001 -0.00011 -0.00005 -0.00015 1.81678 A30 1.95975 -0.00001 -0.00027 -0.00004 -0.00031 1.95944 A31 1.72157 0.00001 0.00003 -0.00002 0.00001 1.72158 A32 1.90845 0.00000 0.00014 0.00001 0.00016 1.90861 A33 1.90886 -0.00001 -0.00011 -0.00002 -0.00013 1.90873 A34 1.90846 0.00000 0.00013 0.00002 0.00015 1.90861 A35 1.90887 -0.00001 -0.00012 -0.00002 -0.00014 1.90873 A36 2.07467 0.00000 -0.00006 0.00002 -0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00022 -0.00012 0.00010 -3.14154 D3 -3.14154 0.00000 -0.00022 0.00012 -0.00010 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00019 0.00000 0.00005 0.00013 0.00017 -0.00002 D6 3.14135 0.00000 0.00015 0.00004 0.00018 3.14153 D7 3.14134 0.00001 0.00029 0.00000 0.00028 -3.14156 D8 -0.00030 0.00001 0.00039 -0.00009 0.00030 0.00000 D9 2.12807 0.00001 0.00096 0.00026 0.00122 2.12929 D10 -0.00105 0.00000 0.00075 0.00015 0.00090 -0.00016 D11 -2.13105 0.00001 0.00108 0.00018 0.00126 -2.12979 D12 -1.01347 0.00000 0.00073 0.00039 0.00111 -1.01235 D13 3.14059 0.00000 0.00052 0.00027 0.00079 3.14138 D14 1.01060 0.00001 0.00084 0.00031 0.00115 1.01175 D15 0.00019 0.00000 -0.00005 -0.00012 -0.00017 0.00002 D16 -3.14135 0.00000 -0.00015 -0.00004 -0.00018 -3.14154 D17 -3.14135 -0.00001 -0.00029 0.00001 -0.00028 3.14155 D18 0.00030 -0.00001 -0.00039 0.00009 -0.00029 0.00000 D19 -2.12811 -0.00001 -0.00095 -0.00025 -0.00120 -2.12931 D20 0.00105 0.00000 -0.00075 -0.00015 -0.00090 0.00015 D21 2.13106 -0.00001 -0.00108 -0.00019 -0.00127 2.12979 D22 1.01343 0.00000 -0.00072 -0.00038 -0.00110 1.01234 D23 -3.14060 0.00000 -0.00052 -0.00027 -0.00079 -3.14139 D24 -1.01059 -0.00001 -0.00085 -0.00031 -0.00116 -1.01175 D25 -0.00019 0.00000 0.00005 0.00012 0.00017 -0.00002 D26 3.14140 0.00000 0.00002 0.00014 0.00016 3.14156 D27 3.14135 0.00000 0.00015 0.00004 0.00018 3.14153 D28 -0.00025 0.00000 0.00012 0.00005 0.00018 -0.00007 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 -0.00002 0.00002 -0.00001 3.14158 D31 -3.14159 0.00000 0.00002 -0.00002 0.00001 -3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00019 0.00000 -0.00005 -0.00013 -0.00017 0.00002 D34 -3.14135 0.00000 -0.00015 -0.00004 -0.00018 -3.14153 D35 -3.14140 0.00000 -0.00002 -0.00014 -0.00016 -3.14156 D36 0.00025 0.00000 -0.00012 -0.00005 -0.00018 0.00007 D37 0.00146 0.00000 -0.00104 -0.00021 -0.00124 0.00021 D38 1.99304 0.00001 -0.00083 -0.00019 -0.00102 1.99202 D39 -1.99071 0.00001 -0.00088 -0.00017 -0.00105 -1.99177 D40 -2.11974 -0.00001 -0.00145 -0.00028 -0.00173 -2.12146 D41 -0.12815 0.00000 -0.00124 -0.00026 -0.00150 -0.12965 D42 2.17128 -0.00001 -0.00129 -0.00024 -0.00154 2.16974 D43 2.12339 0.00000 -0.00116 -0.00023 -0.00139 2.12200 D44 -2.16821 0.00001 -0.00096 -0.00021 -0.00117 -2.16937 D45 0.13122 0.00001 -0.00101 -0.00019 -0.00120 0.13002 D46 -0.00146 0.00000 0.00104 0.00021 0.00124 -0.00021 D47 -1.99303 -0.00001 0.00082 0.00019 0.00102 -1.99202 D48 1.99071 -0.00001 0.00089 0.00016 0.00106 1.99177 D49 2.11975 0.00001 0.00145 0.00028 0.00172 2.12147 D50 0.12817 0.00000 0.00123 0.00026 0.00150 0.12966 D51 -2.17127 0.00001 0.00130 0.00023 0.00153 -2.16974 D52 -2.12339 0.00000 0.00115 0.00023 0.00138 -2.12200 D53 2.16822 -0.00001 0.00094 0.00022 0.00116 2.16938 D54 -0.13122 -0.00001 0.00101 0.00019 0.00120 -0.13002 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002456 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-6.748642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.002304 2 6 0 0.698526 0.709555 -0.002307 3 6 0 1.903532 1.408963 0.000744 4 6 0 3.112137 0.697909 0.003785 5 6 0 3.112125 -0.697949 0.003790 6 6 0 1.903509 -1.408984 0.000753 7 6 0 -0.647675 -1.349517 -0.005646 8 6 0 -0.647653 1.349535 -0.005650 9 1 0 1.908754 2.497376 0.000809 10 1 0 4.055732 1.242392 0.006145 11 1 0 4.055712 -1.242447 0.006154 12 1 0 1.908713 -2.497397 0.000824 13 1 0 -0.779259 -2.018738 -0.881328 14 1 0 -0.779223 2.018765 -0.881327 15 16 0 -1.807632 0.000020 -0.008265 16 8 0 -2.540284 0.000022 -1.255484 17 8 0 -2.546100 0.000027 1.235397 18 1 0 -0.783411 2.019132 0.869058 19 1 0 -0.783449 -2.019106 0.869063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419112 0.000000 3 C 2.437254 1.393277 0.000000 4 C 2.794025 2.413647 1.402260 0.000000 5 C 2.413648 2.794023 2.428947 1.395857 0.000000 6 C 1.393277 2.437252 2.817946 2.428947 1.402260 7 C 1.490564 2.460090 3.757380 4.281147 3.815852 8 C 2.460089 1.490565 2.551884 3.815852 4.281146 9 H 3.427698 2.158927 1.088425 2.164768 3.414412 10 H 3.883439 3.399238 2.158644 1.089422 2.157620 11 H 3.399239 3.883437 3.414951 2.157619 1.089422 12 H 2.158926 3.427696 3.906363 3.414412 2.164768 13 H 2.161122 3.224919 4.441233 4.827686 4.203664 14 H 3.224923 2.161123 2.889132 4.203661 4.827687 15 S 2.604669 2.604669 3.969626 4.969036 4.969036 16 O 3.544541 3.544542 4.828118 5.832895 5.832895 17 O 3.544422 3.544424 4.827908 5.832629 5.832628 18 H 3.225076 2.161112 2.888933 4.203524 4.827672 19 H 2.161113 3.225077 4.441339 4.827676 4.203528 6 7 8 9 10 6 C 0.000000 7 C 2.551884 0.000000 8 C 3.757378 2.699052 0.000000 9 H 3.906363 4.618869 2.802284 0.000000 10 H 3.414951 5.370304 4.704620 2.486871 0.000000 11 H 2.158644 4.704620 5.370303 4.312277 2.484840 12 H 1.088425 2.802283 4.618867 4.994772 4.312278 13 H 2.889137 1.109950 3.482728 5.329058 5.899129 14 H 4.441236 3.482735 1.109950 2.869226 4.976661 15 S 3.969627 1.779539 1.779536 4.477543 5.993558 16 O 4.828118 2.639189 2.639191 5.254426 6.829541 17 O 4.827906 2.639219 2.639218 5.254207 6.829255 18 H 4.441336 3.483005 1.109911 2.868854 4.976469 19 H 2.888936 1.109910 3.483002 5.329205 5.899124 11 12 13 14 15 11 H 0.000000 12 H 2.486871 0.000000 13 H 4.976665 2.869234 0.000000 14 H 5.899130 5.329063 4.037503 0.000000 15 S 5.993558 4.477543 2.427998 2.428001 0.000000 16 O 6.829541 5.254425 2.704920 2.704931 1.446491 17 O 6.829254 5.254204 3.417259 3.417262 1.446385 18 H 5.899120 5.329202 4.400938 1.750390 2.428072 19 H 4.976473 2.868856 1.750396 4.400941 2.428070 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.417176 2.705192 0.000000 19 H 3.417169 2.705187 4.038237 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 0.698652 -0.709557 -0.000106 2 6 0 0.698653 0.709555 -0.000106 3 6 0 1.903657 1.408973 -0.000012 4 6 0 3.112272 0.697928 0.000059 5 6 0 3.112271 -0.697929 0.000060 6 6 0 1.903657 -1.408973 -0.000010 7 6 0 -0.647535 -1.349527 -0.000144 8 6 0 -0.647535 1.349525 -0.000141 9 1 0 1.908871 2.497386 0.000042 10 1 0 4.055866 1.242419 0.000103 11 1 0 4.055865 -1.242420 0.000106 12 1 0 1.908870 -2.497386 0.000046 13 1 0 -0.781265 -2.018747 -0.875501 14 1 0 -0.781261 2.018756 -0.875491 15 16 0 -1.807506 0.000001 0.000089 16 8 0 -2.543219 0.000000 -1.245327 17 8 0 -2.542918 -0.000001 1.245561 18 1 0 -0.781149 2.019119 0.874899 19 1 0 -0.781156 -2.019119 0.874894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275131 0.6758341 0.5999844 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 340.9535491993 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645182377 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9971 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 0.000005514 -0.000035230 0.000002259 2 6 0.000004075 0.000035277 0.000002252 3 6 -0.000042894 0.000005620 0.000001567 4 6 0.000030478 -0.000031315 -0.000001801 5 6 0.000030587 0.000031365 -0.000001814 6 6 -0.000043341 -0.000006008 0.000001552 7 6 -0.000004927 0.000018290 -0.000011220 8 6 -0.000003945 -0.000016404 -0.000010999 9 1 0.000005571 0.000001496 -0.000001819 10 1 -0.000003405 0.000005198 0.000000851 11 1 -0.000003434 -0.000005197 0.000000849 12 1 0.000005685 -0.000001418 -0.000001834 13 1 0.000004664 0.000001310 0.000007836 14 1 0.000004436 -0.000001970 0.000007641 15 16 0.000010821 -0.000000779 -0.000077520 16 8 0.000018764 0.000000257 0.000036282 17 8 -0.000018701 0.000000179 0.000037805 18 1 -0.000000081 0.000002920 0.000004035 19 1 0.000000133 -0.000003589 0.000004076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077520 RMS 0.000019198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042054 RMS 0.000008048 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-07 DEPred=-6.75D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.90D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00107 0.01194 0.01486 0.01623 0.02006 Eigenvalues --- 0.02099 0.02104 0.02112 0.02136 0.02143 Eigenvalues --- 0.03175 0.04080 0.05549 0.05988 0.06321 Eigenvalues --- 0.08106 0.08592 0.08669 0.09198 0.09380 Eigenvalues --- 0.10648 0.13498 0.15828 0.16000 0.16000 Eigenvalues --- 0.16077 0.22000 0.22089 0.23464 0.24061 Eigenvalues --- 0.24654 0.27327 0.27509 0.32094 0.32176 Eigenvalues --- 0.32589 0.32603 0.33049 0.34654 0.34871 Eigenvalues --- 0.34931 0.34984 0.37069 0.38633 0.41763 Eigenvalues --- 0.42018 0.45614 0.46122 0.57248 0.89391 Eigenvalues --- 0.97988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.07526058D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36339 -0.41854 -0.03639 0.13315 -0.04161 Iteration 1 RMS(Cart)= 0.00013814 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68173 0.00002 0.00007 0.00002 0.00008 2.68182 R2 2.63291 -0.00001 -0.00003 -0.00002 -0.00005 2.63286 R3 2.81676 -0.00001 0.00000 -0.00003 -0.00004 2.81672 R4 2.63291 -0.00001 -0.00003 -0.00002 -0.00005 2.63286 R5 2.81676 -0.00001 -0.00001 -0.00003 -0.00004 2.81672 R6 2.64989 0.00003 0.00003 0.00006 0.00010 2.64999 R7 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R8 2.63779 -0.00001 -0.00005 -0.00001 -0.00005 2.63774 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R10 2.64989 0.00003 0.00003 0.00006 0.00010 2.64999 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R12 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R13 2.09750 -0.00001 -0.00003 -0.00001 -0.00003 2.09747 R14 3.36284 -0.00001 0.00003 -0.00005 -0.00002 3.36282 R15 2.09743 0.00001 0.00004 0.00000 0.00004 2.09746 R16 2.09750 -0.00001 -0.00003 -0.00001 -0.00004 2.09747 R17 3.36284 -0.00001 0.00004 -0.00005 -0.00001 3.36282 R18 2.09743 0.00000 0.00003 0.00000 0.00003 2.09746 R19 2.73347 -0.00004 -0.00004 -0.00003 -0.00007 2.73340 R20 2.73327 0.00004 0.00007 0.00002 0.00009 2.73336 A1 2.09670 0.00000 -0.00001 0.00001 -0.00001 2.09669 A2 2.01457 0.00000 -0.00001 -0.00001 -0.00002 2.01455 A3 2.17192 0.00000 0.00002 0.00000 0.00002 2.17194 A4 2.09670 0.00000 -0.00002 0.00001 -0.00001 2.09669 A5 2.01457 0.00000 -0.00001 -0.00001 -0.00001 2.01455 A6 2.17192 0.00000 0.00002 0.00000 0.00003 2.17194 A7 2.08391 0.00000 0.00002 0.00000 0.00002 2.08393 A8 2.10149 0.00000 0.00002 0.00002 0.00004 2.10153 A9 2.09779 -0.00001 -0.00004 -0.00002 -0.00006 2.09773 A10 2.10258 0.00000 -0.00001 -0.00001 -0.00001 2.10257 A11 2.08644 -0.00001 -0.00004 -0.00002 -0.00006 2.08639 A12 2.09416 0.00001 0.00004 0.00003 0.00007 2.09423 A13 2.10258 0.00000 -0.00001 -0.00001 -0.00001 2.10257 A14 2.09416 0.00001 0.00004 0.00003 0.00007 2.09423 A15 2.08644 -0.00001 -0.00004 -0.00002 -0.00006 2.08639 A16 2.08391 0.00000 0.00002 0.00000 0.00002 2.08393 A17 2.10149 0.00000 0.00002 0.00002 0.00004 2.10153 A18 2.09779 -0.00001 -0.00004 -0.00002 -0.00006 2.09773 A19 1.94733 0.00000 0.00007 -0.00003 0.00004 1.94737 A20 1.83703 0.00000 0.00001 0.00001 0.00002 1.83705 A21 1.94736 0.00000 0.00002 -0.00003 -0.00002 1.94734 A22 1.95930 0.00000 0.00003 0.00005 0.00008 1.95938 A23 1.81679 0.00000 -0.00006 0.00001 -0.00005 1.81673 A24 1.95943 0.00000 -0.00006 0.00001 -0.00006 1.95938 A25 1.94733 0.00000 0.00008 -0.00004 0.00004 1.94737 A26 1.83703 0.00000 0.00001 0.00000 0.00001 1.83705 A27 1.94736 0.00000 0.00002 -0.00003 -0.00001 1.94734 A28 1.95931 0.00000 0.00002 0.00005 0.00007 1.95938 A29 1.81678 0.00000 -0.00005 0.00001 -0.00004 1.81673 A30 1.95944 0.00000 -0.00007 0.00001 -0.00007 1.95937 A31 1.72158 0.00000 -0.00001 0.00001 0.00000 1.72158 A32 1.90861 0.00000 0.00004 0.00001 0.00006 1.90867 A33 1.90873 0.00000 -0.00004 -0.00001 -0.00005 1.90868 A34 1.90861 0.00000 0.00004 0.00001 0.00005 1.90866 A35 1.90873 0.00000 -0.00004 -0.00001 -0.00005 1.90868 A36 2.07463 0.00000 0.00000 -0.00001 0.00000 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00002 0.00000 -0.00002 -3.14156 D3 3.14154 0.00000 0.00002 0.00000 0.00001 3.14156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00007 -0.00005 0.00002 0.00000 D6 3.14153 0.00000 0.00007 0.00002 0.00009 -3.14157 D7 -3.14156 0.00000 0.00005 -0.00005 0.00000 -3.14155 D8 0.00000 0.00000 0.00005 0.00002 0.00007 0.00007 D9 2.12929 0.00000 0.00016 0.00012 0.00028 2.12957 D10 -0.00016 0.00000 0.00007 0.00008 0.00015 0.00000 D11 -2.12979 0.00000 0.00014 0.00009 0.00023 -2.12956 D12 -1.01235 0.00000 0.00018 0.00012 0.00029 -1.01206 D13 3.14138 0.00000 0.00010 0.00007 0.00017 3.14155 D14 1.01175 0.00000 0.00016 0.00008 0.00024 1.01200 D15 0.00002 0.00000 -0.00007 0.00005 -0.00002 0.00000 D16 -3.14154 0.00000 -0.00007 -0.00002 -0.00008 3.14157 D17 3.14155 0.00000 -0.00005 0.00005 0.00000 3.14155 D18 0.00000 0.00000 -0.00005 -0.00002 -0.00007 -0.00007 D19 -2.12931 0.00000 -0.00015 -0.00012 -0.00027 -2.12957 D20 0.00015 0.00000 -0.00007 -0.00008 -0.00015 0.00000 D21 2.12979 0.00000 -0.00014 -0.00009 -0.00023 2.12956 D22 1.01234 0.00000 -0.00017 -0.00011 -0.00028 1.01206 D23 -3.14139 0.00000 -0.00009 -0.00007 -0.00017 -3.14156 D24 -1.01175 0.00000 -0.00016 -0.00008 -0.00025 -1.01200 D25 -0.00002 0.00000 0.00007 -0.00005 0.00002 0.00000 D26 3.14156 0.00000 0.00009 -0.00006 0.00003 3.14159 D27 3.14153 0.00000 0.00007 0.00002 0.00009 -3.14157 D28 -0.00007 0.00000 0.00008 0.00001 0.00009 0.00002 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14159 D31 -3.14158 0.00000 -0.00001 0.00001 -0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00007 0.00005 -0.00002 0.00000 D34 -3.14153 0.00000 -0.00007 -0.00002 -0.00009 3.14157 D35 -3.14156 0.00000 -0.00009 0.00006 -0.00003 -3.14159 D36 0.00007 0.00000 -0.00008 -0.00001 -0.00009 -0.00002 D37 0.00021 0.00000 -0.00010 -0.00011 -0.00021 0.00000 D38 1.99202 0.00000 -0.00004 -0.00009 -0.00013 1.99189 D39 -1.99177 0.00000 -0.00004 -0.00009 -0.00014 -1.99190 D40 -2.12146 0.00000 -0.00021 -0.00010 -0.00031 -2.12177 D41 -0.12965 0.00000 -0.00015 -0.00008 -0.00023 -0.12989 D42 2.16974 0.00000 -0.00015 -0.00008 -0.00023 2.16951 D43 2.12200 0.00000 -0.00011 -0.00014 -0.00026 2.12175 D44 -2.16937 0.00000 -0.00006 -0.00012 -0.00018 -2.16955 D45 0.13002 0.00000 -0.00005 -0.00013 -0.00018 0.12984 D46 -0.00021 0.00000 0.00010 0.00011 0.00021 0.00000 D47 -1.99202 0.00000 0.00004 0.00009 0.00013 -1.99189 D48 1.99177 0.00000 0.00004 0.00010 0.00014 1.99190 D49 2.12147 0.00000 0.00021 0.00009 0.00031 2.12178 D50 0.12966 0.00000 0.00015 0.00007 0.00023 0.12989 D51 -2.16974 0.00000 0.00015 0.00008 0.00023 -2.16950 D52 -2.12200 0.00000 0.00011 0.00014 0.00025 -2.12175 D53 2.16938 0.00000 0.00005 0.00012 0.00017 2.16955 D54 -0.13002 0.00000 0.00005 0.00013 0.00018 -0.12984 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.105727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1319 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4262 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1321 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4418 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.399 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4066 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1944 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4689 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5445 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9867 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4689 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9866 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5445 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3991 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4064 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1944 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5737 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2541 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5755 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2596 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0941 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2674 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5737 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2543 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5753 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2601 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0935 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2676 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6393 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3552 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3621 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3554 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3622 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9972 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0034 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9995 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0277 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.0035 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.988 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9692 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0033 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9978 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0003 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0087 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0278 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0028 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9882 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9691 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9983 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0034 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0039 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9994 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9994 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0011 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0033 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9983 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0039 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0122 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1344 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1198 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5509 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4287 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3171 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5819 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2959 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4498 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0122 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1342 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1198 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5512 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4292 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3168 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5818 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2962 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.002304 2 6 0 0.698526 0.709555 -0.002307 3 6 0 1.903532 1.408963 0.000744 4 6 0 3.112137 0.697909 0.003785 5 6 0 3.112125 -0.697949 0.003790 6 6 0 1.903509 -1.408984 0.000753 7 6 0 -0.647675 -1.349517 -0.005646 8 6 0 -0.647653 1.349535 -0.005650 9 1 0 1.908754 2.497376 0.000809 10 1 0 4.055732 1.242392 0.006145 11 1 0 4.055712 -1.242447 0.006154 12 1 0 1.908713 -2.497397 0.000824 13 1 0 -0.779259 -2.018738 -0.881328 14 1 0 -0.779223 2.018765 -0.881327 15 16 0 -1.807632 0.000020 -0.008265 16 8 0 -2.540284 0.000022 -1.255484 17 8 0 -2.546100 0.000027 1.235397 18 1 0 -0.783411 2.019132 0.869058 19 1 0 -0.783449 -2.019106 0.869063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419112 0.000000 3 C 2.437254 1.393277 0.000000 4 C 2.794025 2.413647 1.402260 0.000000 5 C 2.413648 2.794023 2.428947 1.395857 0.000000 6 C 1.393277 2.437252 2.817946 2.428947 1.402260 7 C 1.490564 2.460090 3.757380 4.281147 3.815852 8 C 2.460089 1.490565 2.551884 3.815852 4.281146 9 H 3.427698 2.158927 1.088425 2.164768 3.414412 10 H 3.883439 3.399238 2.158644 1.089422 2.157620 11 H 3.399239 3.883437 3.414951 2.157619 1.089422 12 H 2.158926 3.427696 3.906363 3.414412 2.164768 13 H 2.161122 3.224919 4.441233 4.827686 4.203664 14 H 3.224923 2.161123 2.889132 4.203661 4.827687 15 S 2.604669 2.604669 3.969626 4.969036 4.969036 16 O 3.544541 3.544542 4.828118 5.832895 5.832895 17 O 3.544422 3.544424 4.827908 5.832629 5.832628 18 H 3.225076 2.161112 2.888933 4.203524 4.827672 19 H 2.161113 3.225077 4.441339 4.827676 4.203528 6 7 8 9 10 6 C 0.000000 7 C 2.551884 0.000000 8 C 3.757378 2.699052 0.000000 9 H 3.906363 4.618869 2.802284 0.000000 10 H 3.414951 5.370304 4.704620 2.486871 0.000000 11 H 2.158644 4.704620 5.370303 4.312277 2.484840 12 H 1.088425 2.802283 4.618867 4.994772 4.312278 13 H 2.889137 1.109950 3.482728 5.329058 5.899129 14 H 4.441236 3.482735 1.109950 2.869226 4.976661 15 S 3.969627 1.779539 1.779536 4.477543 5.993558 16 O 4.828118 2.639189 2.639191 5.254426 6.829541 17 O 4.827906 2.639219 2.639218 5.254207 6.829255 18 H 4.441336 3.483005 1.109911 2.868854 4.976469 19 H 2.888936 1.109910 3.483002 5.329205 5.899124 11 12 13 14 15 11 H 0.000000 12 H 2.486871 0.000000 13 H 4.976665 2.869234 0.000000 14 H 5.899130 5.329063 4.037503 0.000000 15 S 5.993558 4.477543 2.427998 2.428001 0.000000 16 O 6.829541 5.254425 2.704920 2.704931 1.446491 17 O 6.829254 5.254204 3.417259 3.417262 1.446385 18 H 5.899120 5.329202 4.400938 1.750390 2.428072 19 H 4.976473 2.868856 1.750396 4.400941 2.428070 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.417176 2.705192 0.000000 19 H 3.417169 2.705187 4.038237 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 0.698652 -0.709557 -0.000106 2 6 0 0.698653 0.709555 -0.000106 3 6 0 1.903657 1.408973 -0.000012 4 6 0 3.112272 0.697928 0.000059 5 6 0 3.112271 -0.697929 0.000060 6 6 0 1.903657 -1.408973 -0.000010 7 6 0 -0.647535 -1.349527 -0.000144 8 6 0 -0.647535 1.349525 -0.000141 9 1 0 1.908871 2.497386 0.000042 10 1 0 4.055866 1.242419 0.000103 11 1 0 4.055865 -1.242420 0.000106 12 1 0 1.908870 -2.497386 0.000046 13 1 0 -0.781265 -2.018747 -0.875501 14 1 0 -0.781261 2.018756 -0.875491 15 16 0 -1.807506 0.000001 0.000089 16 8 0 -2.543219 0.000000 -1.245327 17 8 0 -2.542918 -0.000001 1.245561 18 1 0 -0.781149 2.019119 0.874899 19 1 0 -0.781156 -2.019119 0.874894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275131 0.6758341 0.5999844 ********************************************************************** 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 -- -1.17793 -1.11936 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11936 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00034 -0.23071 -0.28941 2 1PX -0.06148 0.09870 0.00036 0.17684 -0.02741 3 1PY 0.04083 0.06814 -0.00007 -0.04607 0.20381 4 1PZ 0.00001 0.00001 0.01281 -0.00002 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00034 -0.23071 0.28941 6 1PX -0.06148 0.09870 0.00036 0.17684 0.02741 7 1PY -0.04083 -0.06814 0.00007 0.04607 0.20381 8 1PZ 0.00001 0.00001 0.01281 -0.00002 0.00001 9 3 C 1S 0.06679 0.33436 0.00031 0.13766 0.38409 10 1PX -0.03215 -0.01604 0.00025 0.14982 -0.05671 11 1PY -0.02940 -0.13000 -0.00011 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 0.00000 0.00000 13 4 C 1S 0.03570 0.31605 0.00067 0.35824 0.15502 14 1PX -0.02234 -0.11104 -0.00008 -0.02776 -0.07837 15 1PY -0.00805 -0.06031 -0.00014 -0.07516 0.11344 16 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31605 0.00067 0.35824 -0.15502 18 1PX -0.02234 -0.11104 -0.00008 -0.02776 0.07837 19 1PY 0.00805 0.06031 0.00014 0.07516 0.11344 20 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00031 0.13766 -0.38409 22 1PX -0.03215 -0.01604 0.00025 0.14982 0.05671 23 1PY 0.02940 0.13000 0.00011 0.04886 -0.00719 24 1PZ 0.00000 0.00000 0.00267 0.00000 0.00000 25 7 C 1S 0.24857 0.08741 -0.00057 -0.28034 -0.30507 26 1PX -0.03784 0.09859 -0.00007 -0.07437 -0.07719 27 1PY 0.10562 0.02278 -0.00015 -0.06472 0.02096 28 1PZ 0.00002 -0.00001 0.05005 -0.00009 0.00000 29 8 C 1S 0.24857 0.08741 -0.00057 -0.28035 0.30507 30 1PX -0.03784 0.09859 -0.00007 -0.07437 0.07719 31 1PY -0.10562 -0.02278 0.00015 0.06472 0.02096 32 1PZ 0.00002 -0.00001 0.05005 -0.00009 0.00000 33 9 H 1S 0.01993 0.09570 0.00009 0.03826 0.17245 34 10 H 1S 0.00704 0.08881 0.00024 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00024 0.13348 -0.06551 36 12 H 1S 0.01993 0.09570 0.00009 0.03826 -0.17245 37 13 H 1S 0.08548 0.02940 -0.02127 -0.09915 -0.13853 38 14 H 1S 0.08548 0.02940 -0.02127 -0.09915 0.13853 39 15 S 1S 0.62022 -0.17516 -0.00013 0.05209 0.00000 40 1PX -0.05322 0.13033 -0.00038 -0.25447 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12055 42 1PZ 0.00013 -0.00012 0.45512 -0.00077 0.00000 43 1D 0 0.04020 -0.02980 0.00010 0.04991 0.00000 44 1D+1 -0.00003 0.00002 -0.09997 0.00018 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01981 48 16 O 1S 0.32644 -0.17522 -0.58686 0.25099 0.00000 49 1PX 0.12036 -0.03553 -0.13612 0.01103 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 51 1PZ 0.20514 -0.09347 -0.15660 0.09991 0.00000 52 17 O 1S 0.32676 -0.17549 0.58753 0.24891 0.00000 53 1PX 0.12040 -0.03557 0.13604 0.01053 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 55 1PZ -0.20527 0.09356 -0.15681 -0.09937 0.00000 56 18 H 1S 0.08549 0.02939 0.02086 -0.09922 0.13855 57 19 H 1S 0.08549 0.02939 0.02086 -0.09922 -0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76057 -0.72276 1 1 C 1S -0.05268 -0.22497 0.20012 0.24559 -0.06336 2 1PX 0.17185 -0.19150 -0.07531 0.09794 0.11081 3 1PY 0.03521 -0.05683 0.31934 -0.15750 0.09852 4 1PZ 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0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25913 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77287 38 14 H 1S 0.00000 0.00000 0.77287 39 15 S 1S 0.00000 0.00000 0.00000 1.21568 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67443 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87848 49 1PX 0.00000 0.00000 0.00000 1.72639 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83954 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47981 52 17 O 1S 0.00000 1.87843 53 1PX 0.00000 0.00000 1.72643 54 1PY 0.00000 0.00000 0.00000 1.83949 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47978 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94870 4 1PZ 1.00444 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94870 8 1PZ 1.00444 9 3 C 1S 1.10634 10 1PX 0.97271 11 1PY 1.07362 12 1PZ 1.01696 13 4 C 1S 1.10574 14 1PX 1.03961 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10574 18 1PX 1.03961 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97271 23 1PY 1.07362 24 1PZ 1.01696 25 7 C 1S 1.14666 26 1PX 1.15815 27 1PY 1.23314 28 1PZ 1.25913 29 8 C 1S 1.14667 30 1PX 1.15815 31 1PY 1.23314 32 1PZ 1.25913 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77287 38 14 H 1S 0.77287 39 15 S 1S 1.21568 40 1PX 0.65772 41 1PY 0.67443 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87848 49 1PX 1.72639 50 1PY 1.83954 51 1PZ 1.47981 52 17 O 1S 1.87843 53 1PX 1.72643 54 1PY 1.83949 55 1PZ 1.47978 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956997 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956997 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169625 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797085 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797087 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842474 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772872 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772872 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555619 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924222 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772889 Mulliken charges: 1 1 C 0.043003 2 C 0.043003 3 C -0.169626 4 C -0.137215 5 C -0.137215 6 C -0.169625 7 C -0.797085 8 C -0.797087 9 H 0.157526 10 H 0.151146 11 H 0.151146 12 H 0.157526 13 H 0.227128 14 H 0.227128 15 S 2.444381 16 O -0.924222 17 O -0.924133 18 H 0.227111 19 H 0.227111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043003 2 C 0.043003 3 C -0.012100 4 C 0.013931 5 C 0.013931 6 C -0.012100 7 C -0.342847 8 C -0.342848 15 S 2.444381 16 O -0.924222 17 O -0.924133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0000 Z= 0.0001 Tot= 5.5823 N-N= 3.409535491993D+02 E-N=-6.097490410848D+02 KE=-3.445634773920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177932 -1.007981 2 O -1.119357 -1.081513 3 O -1.044702 -0.846543 4 O -1.031762 -0.985986 5 O -0.998158 -1.003171 6 O -0.914641 -0.917608 7 O -0.892802 -0.861523 8 O -0.793119 -0.778433 9 O -0.760574 -0.732007 10 O -0.722764 -0.650943 11 O -0.645350 -0.624188 12 O -0.598432 -0.585354 13 O -0.595743 -0.562579 14 O -0.595347 -0.506924 15 O -0.555590 -0.499052 16 O -0.548559 -0.543576 17 O -0.539017 -0.473630 18 O -0.534130 -0.487101 19 O -0.523541 -0.436753 20 O -0.522524 -0.393912 21 O -0.480355 -0.458394 22 O -0.476086 -0.442093 23 O -0.459287 -0.434134 24 O -0.433021 -0.302712 25 O -0.428161 -0.264089 26 O -0.421129 -0.258112 27 O -0.406532 -0.303777 28 O -0.372867 -0.395688 29 O -0.361018 -0.390398 30 V -0.007555 -0.287263 31 V -0.007473 -0.285216 32 V 0.024086 -0.191588 33 V 0.076915 -0.243507 34 V 0.096674 -0.192236 35 V 0.107085 -0.157867 36 V 0.122456 -0.172088 37 V 0.133574 -0.123930 38 V 0.138745 -0.114759 39 V 0.145604 -0.223700 40 V 0.159390 -0.193488 41 V 0.162812 -0.175783 42 V 0.164754 -0.183352 43 V 0.169625 -0.270382 44 V 0.172267 -0.200679 45 V 0.177261 -0.212111 46 V 0.187929 -0.248184 47 V 0.197848 -0.259568 48 V 0.204114 -0.266053 49 V 0.206694 -0.257915 50 V 0.209456 -0.234431 51 V 0.211513 -0.228980 52 V 0.214946 -0.200667 53 V 0.322215 -0.117599 54 V 0.327306 -0.116749 55 V 0.329600 -0.111705 56 V 0.345351 -0.076460 57 V 0.362045 -0.039391 Total kinetic energy from orbitals=-3.445634773920D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6985133507,-0.7095573376,-0.00 23035499|C,0.6985261553,0.7095545077,-0.0023070626|C,1.9035315487,1.40 89629431,0.000744201|C,3.1121368775,0.6979085761,0.0037847936|C,3.1121 254443,-0.6979487254,0.0037895449|C,1.9035088497,-1.4089835445,0.00075 28546|C,-0.6476746234,-1.349516993,-0.0056463746|C,-0.6476528198,1.349 5352893,-0.0056495647|H,1.908754286,2.4973755587,0.000808743|H,4.05573 2336,1.242392095,0.0061452919|H,4.0557122035,-1.2424474656,0.006154155 8|H,1.9087134571,-2.4973965286,0.0008243198|H,-0.7792591508,-2.0187377 984,-0.8813276141|H,-0.7792234987,2.018764994,-0.8813267578|S,-1.80763 17935,0.00002035,-0.0082645534|O,-2.5402839115,0.0000215452,-1.2554842 569|O,-2.5461004888,0.0000266252,1.2353967542|H,-0.7834105424,2.019131 6997,0.8690581357|H,-0.7834486798,-2.0191057908,0.8690629392||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=2.364e-009|RMSF=1.920e-0 05|Dipole=2.1962336,-0.0000019,0.005423|PG=C01 [X(C8H8O2S1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:41:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6985133507,-0.7095573376,-0.0023035499 C,0,0.6985261553,0.7095545077,-0.0023070626 C,0,1.9035315487,1.4089629431,0.000744201 C,0,3.1121368775,0.6979085761,0.0037847936 C,0,3.1121254443,-0.6979487254,0.0037895449 C,0,1.9035088497,-1.4089835445,0.0007528546 C,0,-0.6476746234,-1.349516993,-0.0056463746 C,0,-0.6476528198,1.3495352893,-0.0056495647 H,0,1.908754286,2.4973755587,0.000808743 H,0,4.055732336,1.242392095,0.0061452919 H,0,4.0557122035,-1.2424474656,0.0061541558 H,0,1.9087134571,-2.4973965286,0.0008243198 H,0,-0.7792591508,-2.0187377984,-0.8813276141 H,0,-0.7792234987,2.018764994,-0.8813267578 S,0,-1.8076317935,0.00002035,-0.0082645534 O,0,-2.5402839115,0.0000215452,-1.2554842569 O,0,-2.5461004888,0.0000266252,1.2353967542 H,0,-0.7834105424,2.0191316997,0.8690581357 H,0,-0.7834486798,-2.0191057908,0.8690629392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1319 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4262 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4418 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1321 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4418 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.399 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4066 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1944 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4689 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5445 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9867 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4689 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9866 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5445 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3991 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4064 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1944 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5737 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2541 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5755 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2596 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0941 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2674 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5737 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2543 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5753 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2601 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0935 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2676 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6393 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3552 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3621 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3554 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3622 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9972 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9966 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 121.9995 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0089 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0277 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -58.0035 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.988 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9692 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9967 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9978 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0003 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0087 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0278 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 58.0028 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9882 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9691 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9983 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9966 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0039 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9994 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9994 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9967 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9983 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0039 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0122 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1344 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1198 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5509 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4287 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3171 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5819 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.2959 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.4498 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0122 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1342 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1198 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5512 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4292 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3168 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5818 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.2962 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.002304 2 6 0 0.698526 0.709555 -0.002307 3 6 0 1.903532 1.408963 0.000744 4 6 0 3.112137 0.697909 0.003785 5 6 0 3.112125 -0.697949 0.003790 6 6 0 1.903509 -1.408984 0.000753 7 6 0 -0.647675 -1.349517 -0.005646 8 6 0 -0.647653 1.349535 -0.005650 9 1 0 1.908754 2.497376 0.000809 10 1 0 4.055732 1.242392 0.006145 11 1 0 4.055712 -1.242447 0.006154 12 1 0 1.908713 -2.497397 0.000824 13 1 0 -0.779259 -2.018738 -0.881328 14 1 0 -0.779223 2.018765 -0.881327 15 16 0 -1.807632 0.000020 -0.008265 16 8 0 -2.540284 0.000022 -1.255484 17 8 0 -2.546100 0.000027 1.235397 18 1 0 -0.783411 2.019132 0.869058 19 1 0 -0.783449 -2.019106 0.869063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419112 0.000000 3 C 2.437254 1.393277 0.000000 4 C 2.794025 2.413647 1.402260 0.000000 5 C 2.413648 2.794023 2.428947 1.395857 0.000000 6 C 1.393277 2.437252 2.817946 2.428947 1.402260 7 C 1.490564 2.460090 3.757380 4.281147 3.815852 8 C 2.460089 1.490565 2.551884 3.815852 4.281146 9 H 3.427698 2.158927 1.088425 2.164768 3.414412 10 H 3.883439 3.399238 2.158644 1.089422 2.157620 11 H 3.399239 3.883437 3.414951 2.157619 1.089422 12 H 2.158926 3.427696 3.906363 3.414412 2.164768 13 H 2.161122 3.224919 4.441233 4.827686 4.203664 14 H 3.224923 2.161123 2.889132 4.203661 4.827687 15 S 2.604669 2.604669 3.969626 4.969036 4.969036 16 O 3.544541 3.544542 4.828118 5.832895 5.832895 17 O 3.544422 3.544424 4.827908 5.832629 5.832628 18 H 3.225076 2.161112 2.888933 4.203524 4.827672 19 H 2.161113 3.225077 4.441339 4.827676 4.203528 6 7 8 9 10 6 C 0.000000 7 C 2.551884 0.000000 8 C 3.757378 2.699052 0.000000 9 H 3.906363 4.618869 2.802284 0.000000 10 H 3.414951 5.370304 4.704620 2.486871 0.000000 11 H 2.158644 4.704620 5.370303 4.312277 2.484840 12 H 1.088425 2.802283 4.618867 4.994772 4.312278 13 H 2.889137 1.109950 3.482728 5.329058 5.899129 14 H 4.441236 3.482735 1.109950 2.869226 4.976661 15 S 3.969627 1.779539 1.779536 4.477543 5.993558 16 O 4.828118 2.639189 2.639191 5.254426 6.829541 17 O 4.827906 2.639219 2.639218 5.254207 6.829255 18 H 4.441336 3.483005 1.109911 2.868854 4.976469 19 H 2.888936 1.109910 3.483002 5.329205 5.899124 11 12 13 14 15 11 H 0.000000 12 H 2.486871 0.000000 13 H 4.976665 2.869234 0.000000 14 H 5.899130 5.329063 4.037503 0.000000 15 S 5.993558 4.477543 2.427998 2.428001 0.000000 16 O 6.829541 5.254425 2.704920 2.704931 1.446491 17 O 6.829254 5.254204 3.417259 3.417262 1.446385 18 H 5.899120 5.329202 4.400938 1.750390 2.428072 19 H 4.976473 2.868856 1.750396 4.400941 2.428070 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.417176 2.705192 0.000000 19 H 3.417169 2.705187 4.038237 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 0.698652 -0.709557 -0.000106 2 6 0 0.698653 0.709555 -0.000106 3 6 0 1.903657 1.408973 -0.000012 4 6 0 3.112272 0.697928 0.000059 5 6 0 3.112271 -0.697929 0.000060 6 6 0 1.903657 -1.408973 -0.000010 7 6 0 -0.647535 -1.349527 -0.000144 8 6 0 -0.647535 1.349525 -0.000141 9 1 0 1.908871 2.497386 0.000042 10 1 0 4.055866 1.242419 0.000103 11 1 0 4.055865 -1.242420 0.000106 12 1 0 1.908870 -2.497386 0.000046 13 1 0 -0.781265 -2.018747 -0.875501 14 1 0 -0.781261 2.018756 -0.875491 15 16 0 -1.807506 0.000001 0.000089 16 8 0 -2.543219 0.000000 -1.245327 17 8 0 -2.542918 -0.000001 1.245561 18 1 0 -0.781149 2.019119 0.874899 19 1 0 -0.781156 -2.019119 0.874894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275131 0.6758341 0.5999844 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320260451008 -1.340867604536 -0.000199592023 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 1.320263563457 1.340865135010 -0.000200013419 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 3.597390655605 2.662573422431 -0.000022908498 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 5.881341509620 1.318893346123 0.000111087122 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 5.881340649431 -1.318894674359 0.000113945531 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 3.597389636719 -2.662573696620 -0.000018913020 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223664484673 -2.550236075070 -0.000272222149 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223663367379 2.550233556984 -0.000266415016 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 H9 Shell 9 S 6 bf 33 - 33 3.607244309659 4.719375262582 0.000079634292 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 34 - 34 7.664476000528 2.347832089264 0.000195268820 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 H11 Shell 11 S 6 bf 35 - 35 7.664474887285 -2.347834164635 0.000201123043 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 H12 Shell 12 S 6 bf 36 - 36 3.607241380117 -4.719376078935 0.000087169831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.476376260879 -3.814878233777 -1.654457275191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.476368825823 3.814896304917 -1.654437966171 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.415691437950 0.000002687236 0.000169090212 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.805987042821 -0.000000468814 -2.353327478768 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.805419409321 -0.000001880603 2.353768261258 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.476158227514 3.815581538668 1.653319568016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.476170321756 -3.815581378290 1.653310962890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535491993 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Reopt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645182380 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11936 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11936 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00034 -0.23071 -0.28941 2 1PX -0.06148 0.09870 0.00036 0.17684 -0.02741 3 1PY 0.04083 0.06814 -0.00007 -0.04607 0.20381 4 1PZ 0.00001 0.00001 0.01281 -0.00002 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00034 -0.23071 0.28941 6 1PX -0.06148 0.09870 0.00036 0.17684 0.02741 7 1PY -0.04083 -0.06814 0.00007 0.04607 0.20381 8 1PZ 0.00001 0.00001 0.01281 -0.00002 0.00001 9 3 C 1S 0.06679 0.33436 0.00031 0.13766 0.38409 10 1PX -0.03215 -0.01604 0.00025 0.14982 -0.05671 11 1PY -0.02940 -0.13000 -0.00011 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 0.00000 0.00000 13 4 C 1S 0.03570 0.31605 0.00067 0.35824 0.15502 14 1PX -0.02234 -0.11104 -0.00008 -0.02776 -0.07837 15 1PY -0.00805 -0.06031 -0.00014 -0.07516 0.11344 16 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31605 0.00067 0.35824 -0.15502 18 1PX -0.02234 -0.11104 -0.00008 -0.02776 0.07837 19 1PY 0.00805 0.06031 0.00014 0.07516 0.11344 20 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00031 0.13766 -0.38409 22 1PX -0.03215 -0.01604 0.00025 0.14982 0.05671 23 1PY 0.02940 0.13000 0.00011 0.04886 -0.00719 24 1PZ 0.00000 0.00000 0.00267 0.00000 0.00000 25 7 C 1S 0.24857 0.08741 -0.00057 -0.28034 -0.30507 26 1PX -0.03784 0.09859 -0.00007 -0.07437 -0.07719 27 1PY 0.10562 0.02278 -0.00015 -0.06472 0.02096 28 1PZ 0.00002 -0.00001 0.05005 -0.00009 0.00000 29 8 C 1S 0.24857 0.08741 -0.00057 -0.28035 0.30507 30 1PX -0.03784 0.09859 -0.00007 -0.07437 0.07719 31 1PY -0.10562 -0.02278 0.00015 0.06472 0.02096 32 1PZ 0.00002 -0.00001 0.05005 -0.00009 0.00000 33 9 H 1S 0.01993 0.09570 0.00009 0.03826 0.17245 34 10 H 1S 0.00704 0.08881 0.00024 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00024 0.13348 -0.06551 36 12 H 1S 0.01993 0.09570 0.00009 0.03826 -0.17245 37 13 H 1S 0.08548 0.02940 -0.02127 -0.09915 -0.13853 38 14 H 1S 0.08548 0.02940 -0.02127 -0.09915 0.13853 39 15 S 1S 0.62022 -0.17516 -0.00013 0.05209 0.00000 40 1PX -0.05322 0.13033 -0.00038 -0.25447 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12055 42 1PZ 0.00013 -0.00012 0.45512 -0.00077 0.00000 43 1D 0 0.04020 -0.02980 0.00010 0.04991 0.00000 44 1D+1 -0.00003 0.00002 -0.09997 0.00018 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01981 48 16 O 1S 0.32644 -0.17522 -0.58686 0.25099 0.00000 49 1PX 0.12036 -0.03553 -0.13612 0.01103 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 51 1PZ 0.20514 -0.09347 -0.15660 0.09991 0.00000 52 17 O 1S 0.32676 -0.17549 0.58753 0.24891 0.00000 53 1PX 0.12040 -0.03557 0.13604 0.01053 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 55 1PZ -0.20527 0.09356 -0.15681 -0.09937 0.00000 56 18 H 1S 0.08549 0.02939 0.02086 -0.09922 0.13855 57 19 H 1S 0.08549 0.02939 0.02086 -0.09922 -0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89280 -0.79312 -0.76057 -0.72276 1 1 C 1S -0.05268 -0.22497 0.20012 0.24559 -0.06336 2 1PX 0.17185 -0.19150 -0.07531 0.09794 0.11081 3 1PY 0.03521 -0.05683 0.31934 -0.15750 0.09852 4 1PZ 0.00001 -0.00001 -0.00001 0.00001 0.00002 5 2 C 1S 0.05268 -0.22497 0.20013 -0.24559 -0.06336 6 1PX -0.17185 -0.19150 -0.07531 -0.09794 0.11081 7 1PY 0.03521 0.05683 -0.31934 -0.15750 -0.09852 8 1PZ -0.00001 -0.00001 -0.00001 -0.00001 0.00002 9 3 C 1S -0.29558 -0.16070 -0.30738 -0.07738 0.08779 10 1PX -0.13205 0.17530 -0.02056 0.32334 0.06184 11 1PY 0.00997 0.02236 -0.18920 0.00580 -0.02923 12 1PZ -0.00001 0.00001 -0.00001 0.00002 0.00001 13 4 C 1S -0.24116 0.32269 0.09277 0.28159 -0.06362 14 1PX 0.06919 0.14487 0.11911 0.05311 -0.14104 15 1PY -0.16977 -0.12244 -0.19276 0.18927 0.07426 16 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 17 5 C 1S 0.24116 0.32269 0.09277 -0.28159 -0.06362 18 1PX -0.06918 0.14487 0.11911 -0.05311 -0.14104 19 1PY -0.16977 0.12244 0.19276 0.18927 -0.07426 20 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 21 6 C 1S 0.29558 -0.16070 -0.30738 0.07738 0.08779 22 1PX 0.13205 0.17530 -0.02056 -0.32334 0.06184 23 1PY 0.00997 -0.02236 0.18920 0.00580 0.02923 24 1PZ 0.00001 0.00001 -0.00001 -0.00002 0.00001 25 7 C 1S -0.38427 0.24471 -0.16189 -0.17555 -0.14977 26 1PX 0.02042 -0.09927 0.06432 0.21000 -0.18812 27 1PY 0.02814 0.01701 0.16498 0.04846 0.22167 28 1PZ 0.00000 0.00000 0.00000 0.00001 0.00004 29 8 C 1S 0.38427 0.24471 -0.16189 0.17555 -0.14977 30 1PX -0.02042 -0.09927 0.06432 -0.21000 -0.18812 31 1PY 0.02814 -0.01701 -0.16498 0.04846 -0.22167 32 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00004 33 9 H 1S -0.12759 -0.05763 -0.25066 -0.02977 0.02037 34 10 H 1S -0.12168 0.18157 0.04471 0.21185 -0.08175 35 11 H 1S 0.12168 0.18157 0.04471 -0.21185 -0.08175 36 12 H 1S 0.12759 -0.05763 -0.25066 0.02977 0.02037 37 13 H 1S -0.17969 0.10676 -0.13432 -0.11079 -0.13511 38 14 H 1S 0.17969 0.10676 -0.13432 0.11079 -0.13511 39 15 S 1S 0.00000 0.12759 -0.02473 0.00000 0.39207 40 1PX 0.00000 0.20992 -0.00847 0.00000 0.12890 41 1PY 0.20758 0.00000 0.00000 0.21008 0.00000 42 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 43 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 47 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 48 16 O 1S 0.00000 -0.22339 0.05096 0.00000 -0.38922 49 1PX 0.00000 0.03443 -0.00710 0.00000 0.13480 50 1PY 0.05630 0.00000 0.00000 0.08295 0.00000 51 1PZ 0.00000 -0.03050 -0.00385 0.00000 0.16289 52 17 O 1S 0.00000 -0.22326 0.05093 0.00000 -0.38923 53 1PX 0.00000 0.03447 -0.00710 0.00000 0.13481 54 1PY 0.05631 0.00000 0.00000 0.08296 0.00000 55 1PZ 0.00000 0.03046 0.00386 0.00000 -0.16295 56 18 H 1S 0.17970 0.10676 -0.13435 0.11078 -0.13513 57 19 H 1S -0.17970 0.10676 -0.13435 -0.11079 -0.13513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59535 -0.55559 1 1 C 1S 0.06703 0.18959 0.00132 -0.09025 0.10919 2 1PX -0.20886 -0.16462 0.00205 -0.14149 0.15259 3 1PY 0.02675 -0.08514 -0.00266 0.17980 -0.01108 4 1PZ 0.00000 -0.00003 0.27421 0.00403 0.00005 5 2 C 1S 0.06703 -0.18959 0.00132 -0.09025 -0.10919 6 1PX -0.20886 0.16462 0.00205 -0.14149 -0.15259 7 1PY -0.02675 -0.08514 0.00266 -0.17980 -0.01109 8 1PZ 0.00000 0.00001 0.27421 0.00403 -0.00004 9 3 C 1S 0.07111 0.18957 -0.00044 0.02933 -0.02306 10 1PX 0.06020 -0.00756 -0.00487 0.33084 0.04592 11 1PY 0.29970 0.21582 0.00088 -0.06103 0.37274 12 1PZ 0.00002 0.00001 0.14013 0.00209 0.00000 13 4 C 1S 0.02046 -0.19510 0.00001 -0.00060 -0.05039 14 1PX 0.23823 -0.16058 0.00465 -0.31845 0.12790 15 1PY 0.24112 -0.10134 -0.00230 0.15401 0.00231 16 1PZ 0.00002 -0.00001 0.08117 0.00118 0.00000 17 5 C 1S 0.02046 0.19510 0.00002 -0.00060 0.05039 18 1PX 0.23823 0.16058 0.00466 -0.31845 -0.12790 19 1PY -0.24112 -0.10134 0.00229 -0.15401 0.00231 20 1PZ 0.00002 0.00000 0.08117 0.00118 0.00000 21 6 C 1S 0.07111 -0.18957 -0.00045 0.02933 0.02306 22 1PX 0.06020 0.00756 -0.00487 0.33084 -0.04592 23 1PY -0.29969 0.21582 -0.00088 0.06104 0.37274 24 1PZ 0.00002 -0.00002 0.14014 0.00209 0.00000 25 7 C 1S -0.09141 0.03116 -0.00086 0.05937 -0.02788 26 1PX 0.15538 0.31264 0.00114 -0.07522 -0.16510 27 1PY 0.23935 0.08009 -0.00184 0.12271 0.22396 28 1PZ 0.00002 -0.00005 0.45634 0.00668 0.00016 29 8 C 1S -0.09140 -0.03116 -0.00087 0.05937 0.02788 30 1PX 0.15538 -0.31264 0.00113 -0.07522 0.16510 31 1PY -0.23935 0.08009 0.00184 -0.12272 0.22397 32 1PZ 0.00002 0.00003 0.45633 0.00668 -0.00016 33 9 H 1S 0.22664 0.24506 0.00039 -0.02684 0.25638 34 10 H 1S 0.22354 -0.22919 0.00197 -0.13611 0.05314 35 11 H 1S 0.22354 0.22919 0.00198 -0.13611 -0.05314 36 12 H 1S 0.22664 -0.24506 0.00038 -0.02684 -0.25638 37 13 H 1S -0.14225 -0.04333 -0.22762 -0.01563 -0.08974 38 14 H 1S -0.14225 0.04334 -0.22761 -0.01563 0.08974 39 15 S 1S -0.00398 0.00000 0.00142 -0.09693 0.00000 40 1PX 0.05858 0.00000 -0.00320 0.22271 0.00000 41 1PY 0.00000 0.22147 0.00000 0.00000 -0.34346 42 1PZ 0.00001 0.00000 0.16703 0.00243 0.00000 43 1D 0 0.00334 0.00000 0.00026 -0.01831 0.00000 44 1D+1 0.00000 0.00000 0.02437 0.00036 0.00000 45 1D-1 0.00000 0.00001 0.00000 0.00000 -0.00003 46 1D+2 0.02079 0.00000 0.00028 -0.01944 0.00000 47 1D-2 0.00000 -0.00580 0.00000 0.00000 -0.00293 48 16 O 1S 0.04988 0.00000 0.18469 0.21950 0.00000 49 1PX 0.00498 0.00000 -0.17019 -0.00712 0.00000 50 1PY 0.00000 0.16431 0.00000 0.00000 -0.28690 51 1PZ -0.03614 0.00000 -0.08504 -0.28337 0.00000 52 17 O 1S 0.04985 0.00000 -0.19100 0.21402 0.00000 53 1PX 0.00501 0.00000 0.17036 -0.00204 0.00000 54 1PY 0.00000 0.16438 0.00000 0.00000 -0.28709 55 1PZ 0.03614 0.00000 -0.09327 0.28082 0.00000 56 18 H 1S -0.14227 0.04337 0.22793 -0.00899 0.08964 57 19 H 1S -0.14227 -0.04338 0.22793 -0.00899 -0.08964 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00001 -0.06410 0.05014 -0.00464 -0.00001 2 1PX 0.00007 -0.02984 -0.20987 -0.29197 -0.00043 3 1PY 0.00001 -0.31987 -0.02292 -0.10476 -0.00015 4 1PZ -0.12906 -0.00001 -0.00001 -0.00030 0.19564 5 2 C 1S -0.00001 -0.06410 -0.05014 -0.00464 -0.00001 6 1PX -0.00007 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17 O -0.924133 18 H 0.227111 19 H 0.227111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043003 2 C 0.043003 3 C -0.012100 4 C 0.013931 5 C 0.013931 6 C -0.012100 7 C -0.342847 8 C -0.342848 15 S 2.444381 16 O -0.924222 17 O -0.924133 APT charges: 1 1 C 0.135075 2 C 0.135077 3 C -0.190030 4 C -0.187371 5 C -0.187372 6 C -0.190029 7 C -1.152496 8 C -1.152501 9 H 0.187809 10 H 0.190319 11 H 0.190319 12 H 0.187809 13 H 0.271831 14 H 0.271832 15 S 3.461362 16 O -1.257613 17 O -1.257591 18 H 0.271827 19 H 0.271827 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135075 2 C 0.135077 3 C -0.002221 4 C 0.002947 5 C 0.002947 6 C -0.002220 7 C -0.608838 8 C -0.608841 15 S 3.461362 16 O -1.257613 17 O -1.257591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5823 Y= 0.0000 Z= 0.0001 Tot= 5.5823 N-N= 3.409535491993D+02 E-N=-6.097490410972D+02 KE=-3.445634773353D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177932 -1.007981 2 O -1.119357 -1.081513 3 O -1.044702 -0.846543 4 O -1.031762 -0.985986 5 O -0.998158 -1.003171 6 O -0.914641 -0.917608 7 O -0.892802 -0.861523 8 O -0.793119 -0.778433 9 O -0.760574 -0.732007 10 O -0.722764 -0.650943 11 O -0.645350 -0.624188 12 O -0.598432 -0.585354 13 O -0.595743 -0.562579 14 O -0.595347 -0.506924 15 O -0.555590 -0.499052 16 O -0.548559 -0.543576 17 O -0.539017 -0.473630 18 O -0.534130 -0.487101 19 O -0.523541 -0.436753 20 O -0.522524 -0.393912 21 O -0.480355 -0.458394 22 O -0.476086 -0.442093 23 O -0.459287 -0.434134 24 O -0.433021 -0.302712 25 O -0.428161 -0.264089 26 O -0.421129 -0.258112 27 O -0.406532 -0.303777 28 O -0.372867 -0.395688 29 O -0.361018 -0.390398 30 V -0.007555 -0.287263 31 V -0.007473 -0.285216 32 V 0.024086 -0.191588 33 V 0.076915 -0.243507 34 V 0.096674 -0.192236 35 V 0.107085 -0.157867 36 V 0.122456 -0.172088 37 V 0.133574 -0.123930 38 V 0.138745 -0.114759 39 V 0.145604 -0.223700 40 V 0.159390 -0.193488 41 V 0.162812 -0.175783 42 V 0.164754 -0.183352 43 V 0.169625 -0.270382 44 V 0.172267 -0.200679 45 V 0.177261 -0.212111 46 V 0.187929 -0.248184 47 V 0.197848 -0.259568 48 V 0.204114 -0.266053 49 V 0.206694 -0.257915 50 V 0.209456 -0.234431 51 V 0.211513 -0.228980 52 V 0.214946 -0.200667 53 V 0.322215 -0.117599 54 V 0.327306 -0.116749 55 V 0.329600 -0.111705 56 V 0.345351 -0.076460 57 V 0.362045 -0.039391 Total kinetic energy from orbitals=-3.445634773353D+01 Exact polarizability: 112.849 0.000 89.452 0.005 0.000 42.433 Approx polarizability: 83.515 0.000 79.043 0.005 0.000 32.957 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5832 -1.0798 -0.1377 -0.0094 0.4273 1.1772 Low frequencies --- 51.5838 127.8681 230.3818 Diagonal vibrational polarizability: 47.8199225 41.0192064 108.7458487 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 -- 51.5837 127.8681 230.3818 Red. masses -- 5.0470 3.8459 3.5025 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7734 0.0000 12.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4125 298.7340 299.2742 Red. masses -- 3.2576 10.8267 5.8766 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1219 20.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9379 404.0235 450.0169 Red. masses -- 2.6821 2.5577 6.7351 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9700 14.2723 151.1790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.11 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9402 495.8693 535.1885 Red. masses -- 2.3523 12.6015 6.0899 Frc consts -- 0.2868 1.8256 1.0277 IR Inten -- 0.0001 151.6258 0.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9484 637.9524 796.5449 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9766 0.0000 43.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.8752 824.5972 850.0207 Red. masses -- 4.5348 5.8578 6.3767 Frc consts -- 1.7009 2.3468 2.7146 IR Inten -- 38.4384 11.9913 198.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6283 885.0988 900.1997 Red. masses -- 1.4866 2.9394 1.8408 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 11.8410 61.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2316 956.4806 983.6280 Red. masses -- 1.4437 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9696 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4465 1036.0592 1052.3967 Red. masses -- 15.5974 1.2136 1.1908 Frc consts -- 9.7200 0.7676 0.7770 IR Inten -- 438.2502 93.1611 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2260 1136.9750 1146.4578 Red. masses -- 3.4460 1.4862 1.5244 Frc consts -- 2.3517 1.1320 1.1805 IR Inten -- 76.9531 16.5950 7.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7220 1204.2359 1209.1149 Red. masses -- 6.3962 1.1306 1.1625 Frc consts -- 5.2983 0.9660 1.0013 IR Inten -- 627.7139 130.4736 30.0983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.34 -0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2396 1232.4215 1246.5133 Red. masses -- 1.1971 1.2285 1.3709 Frc consts -- 1.0485 1.0994 1.2550 IR Inten -- 55.9983 120.0459 290.9200 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.15 0.18 0.14 0.16 -0.17 -0.39 -0.09 0.15 14 1 0.39 -0.15 -0.18 0.14 -0.16 -0.17 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.15 0.18 0.14 -0.16 0.17 -0.39 0.09 -0.15 19 1 -0.39 -0.15 -0.18 0.14 0.16 0.17 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0874 1288.6157 1374.2616 Red. masses -- 1.9391 1.5771 3.9692 Frc consts -- 1.8025 1.5430 4.4166 IR Inten -- 51.9485 0.2376 58.2053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.4907 1519.2962 1641.9747 Red. masses -- 5.1534 5.5921 10.3522 Frc consts -- 6.8179 7.6052 16.4442 IR Inten -- 6.2214 78.3700 0.7215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1659.9491 2657.8720 2659.1756 Red. masses -- 11.3506 1.0841 1.0854 Frc consts -- 18.4272 4.5121 4.5219 IR Inten -- 2.6520 0.0009 326.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0690 2745.4287 2747.2007 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.5341 24.1974 4.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8375 2758.3082 2767.5577 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.7633 331.0143 81.5469 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.038322670.391053007.98021 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52751 0.67583 0.59998 Zero-point vibrational energy 357595.9 (Joules/Mol) 85.46748 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.97 331.47 378.99 429.81 (Kelvin) 430.59 467.51 581.30 647.47 654.56 713.44 770.02 844.49 917.87 1146.05 1147.96 1186.41 1222.99 1258.39 1273.46 1295.18 1313.93 1376.16 1415.22 1479.70 1490.66 1514.16 1548.45 1635.85 1649.49 1705.99 1732.62 1739.64 1754.21 1773.18 1793.45 1807.23 1854.03 1977.25 2155.99 2185.93 2362.43 2388.29 3824.08 3825.96 3942.34 3950.05 3952.60 3962.15 3968.59 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176772D-46 -46.752587 -107.651809 Total V=0 0.786020D+16 15.895434 36.600588 Vib (Bot) 0.240861D-60 -60.618233 -139.578640 Vib (Bot) 1 0.400690D+01 0.602808 1.388018 Vib (Bot) 2 0.159519D+01 0.202811 0.466991 Vib (Bot) 3 0.854779D+00 -0.068146 -0.156913 Vib (Bot) 4 0.736123D+00 -0.133050 -0.306358 Vib (Bot) 5 0.637062D+00 -0.195818 -0.450888 Vib (Bot) 6 0.635719D+00 -0.196735 -0.452998 Vib (Bot) 7 0.576801D+00 -0.238974 -0.550257 Vib (Bot) 8 0.439851D+00 -0.356695 -0.821320 Vib (Bot) 9 0.381063D+00 -0.419003 -0.964790 Vib (Bot) 10 0.375429D+00 -0.425472 -0.979685 Vib (Bot) 11 0.332658D+00 -0.478003 -1.100642 Vib (Bot) 12 0.297381D+00 -0.526687 -1.212741 Vib (Bot) 13 0.257809D+00 -0.588702 -1.355537 Vib (V=0) 0.107099D+03 2.029787 4.673758 Vib (V=0) 1 0.453797D+01 0.656862 1.512481 Vib (V=0) 2 0.217171D+01 0.336802 0.775516 Vib (V=0) 3 0.149028D+01 0.173267 0.398961 Vib (V=0) 4 0.138987D+01 0.142976 0.329214 Vib (V=0) 5 0.130984D+01 0.117220 0.269908 Vib (V=0) 6 0.130879D+01 0.116870 0.269102 Vib (V=0) 7 0.126335D+01 0.101523 0.233765 Vib (V=0) 8 0.116593D+01 0.066674 0.153523 Vib (V=0) 9 0.112866D+01 0.052562 0.121028 Vib (V=0) 10 0.112526D+01 0.051252 0.118012 Vib (V=0) 11 0.110055D+01 0.041610 0.095811 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026350 0.060674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857299D+06 5.933132 13.661542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005514 -0.000035232 0.000002258 2 6 0.000004076 0.000035278 0.000002252 3 6 -0.000042895 0.000005620 0.000001569 4 6 0.000030478 -0.000031316 -0.000001801 5 6 0.000030588 0.000031366 -0.000001816 6 6 -0.000043342 -0.000006008 0.000001552 7 6 -0.000004928 0.000018291 -0.000011220 8 6 -0.000003946 -0.000016405 -0.000010999 9 1 0.000005571 0.000001496 -0.000001818 10 1 -0.000003405 0.000005198 0.000000852 11 1 -0.000003434 -0.000005198 0.000000849 12 1 0.000005685 -0.000001418 -0.000001834 13 1 0.000004664 0.000001310 0.000007837 14 1 0.000004436 -0.000001970 0.000007641 15 16 0.000010821 -0.000000778 -0.000077520 16 8 0.000018764 0.000000256 0.000036284 17 8 -0.000018700 0.000000179 0.000037804 18 1 -0.000000081 0.000002920 0.000004034 19 1 0.000000133 -0.000003589 0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077520 RMS 0.000019198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042053 RMS 0.000008048 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10738 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15378 0.15467 0.16230 Eigenvalues --- 0.16736 0.21590 0.22424 0.24284 0.25033 Eigenvalues --- 0.25134 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28308 0.28531 0.36959 0.39099 0.46346 Eigenvalues --- 0.46746 0.51649 0.52343 0.53734 0.54457 Eigenvalues --- 0.68760 Angle between quadratic step and forces= 69.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014396 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68173 0.00002 0.00000 0.00014 0.00014 2.68187 R2 2.63291 -0.00001 0.00000 -0.00011 -0.00011 2.63280 R3 2.81676 -0.00001 0.00000 -0.00002 -0.00002 2.81674 R4 2.63291 -0.00001 0.00000 -0.00011 -0.00011 2.63280 R5 2.81676 -0.00001 0.00000 -0.00002 -0.00002 2.81674 R6 2.64989 0.00003 0.00000 0.00015 0.00015 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63779 -0.00001 0.00000 -0.00012 -0.00012 2.63767 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.64989 0.00003 0.00000 0.00015 0.00015 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R14 3.36284 -0.00001 0.00000 -0.00006 -0.00006 3.36278 R15 2.09743 0.00001 0.00000 0.00004 0.00004 2.09747 R16 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R17 3.36284 -0.00001 0.00000 -0.00005 -0.00005 3.36278 R18 2.09743 0.00000 0.00000 0.00004 0.00004 2.09747 R19 2.73347 -0.00004 0.00000 -0.00009 -0.00009 2.73338 R20 2.73327 0.00004 0.00000 0.00011 0.00011 2.73338 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01457 0.00000 0.00000 -0.00004 -0.00004 2.01453 A3 2.17192 0.00000 0.00000 0.00005 0.00005 2.17197 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01457 0.00000 0.00000 -0.00004 -0.00004 2.01453 A6 2.17192 0.00000 0.00000 0.00005 0.00005 2.17197 A7 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A8 2.10149 0.00000 0.00000 0.00009 0.00009 2.10158 A9 2.09779 -0.00001 0.00000 -0.00011 -0.00011 2.09768 A10 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08644 -0.00001 0.00000 -0.00011 -0.00011 2.08634 A12 2.09416 0.00001 0.00000 0.00012 0.00012 2.09428 A13 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09416 0.00001 0.00000 0.00012 0.00012 2.09428 A15 2.08644 -0.00001 0.00000 -0.00011 -0.00011 2.08634 A16 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A17 2.10149 0.00000 0.00000 0.00010 0.00010 2.10158 A18 2.09779 -0.00001 0.00000 -0.00011 -0.00011 2.09768 A19 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A20 1.83703 0.00000 0.00000 0.00004 0.00004 1.83707 A21 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A22 1.95930 0.00000 0.00000 0.00010 0.00010 1.95940 A23 1.81679 0.00000 0.00000 -0.00005 -0.00005 1.81673 A24 1.95943 0.00000 0.00000 -0.00004 -0.00004 1.95940 A25 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A26 1.83703 0.00000 0.00000 0.00004 0.00004 1.83707 A27 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A28 1.95931 0.00000 0.00000 0.00009 0.00009 1.95940 A29 1.81678 0.00000 0.00000 -0.00004 -0.00004 1.81673 A30 1.95944 0.00000 0.00000 -0.00004 -0.00004 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90861 0.00000 0.00000 0.00006 0.00006 1.90867 A33 1.90873 0.00000 0.00000 -0.00006 -0.00006 1.90867 A34 1.90861 0.00000 0.00000 0.00006 0.00006 1.90867 A35 1.90873 0.00000 0.00000 -0.00006 -0.00006 1.90867 A36 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D3 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12929 0.00000 0.00000 0.00029 0.00029 2.12959 D10 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D11 -2.12979 0.00000 0.00000 0.00020 0.00020 -2.12959 D12 -1.01235 0.00000 0.00000 0.00035 0.00035 -1.01201 D13 3.14138 0.00000 0.00000 0.00021 0.00021 3.14159 D14 1.01175 0.00000 0.00000 0.00025 0.00025 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12931 0.00000 0.00000 -0.00028 -0.00028 -2.12959 D20 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D21 2.12979 0.00000 0.00000 -0.00020 -0.00020 2.12959 D22 1.01234 0.00000 0.00000 -0.00033 -0.00033 1.01201 D23 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14159 D24 -1.01175 0.00000 0.00000 -0.00025 -0.00025 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D27 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D28 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D37 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D38 1.99202 0.00000 0.00000 -0.00013 -0.00013 1.99189 D39 -1.99177 0.00000 0.00000 -0.00013 -0.00013 -1.99189 D40 -2.12146 0.00000 0.00000 -0.00028 -0.00028 -2.12175 D41 -0.12965 0.00000 0.00000 -0.00020 -0.00020 -0.12985 D42 2.16974 0.00000 0.00000 -0.00020 -0.00020 2.16954 D43 2.12200 0.00000 0.00000 -0.00026 -0.00026 2.12175 D44 -2.16937 0.00000 0.00000 -0.00017 -0.00017 -2.16954 D45 0.13002 0.00000 0.00000 -0.00017 -0.00017 0.12985 D46 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D47 -1.99202 0.00000 0.00000 0.00012 0.00012 -1.99189 D48 1.99177 0.00000 0.00000 0.00013 0.00013 1.99189 D49 2.12147 0.00000 0.00000 0.00028 0.00028 2.12175 D50 0.12966 0.00000 0.00000 0.00019 0.00019 0.12985 D51 -2.16974 0.00000 0.00000 0.00019 0.00019 -2.16954 D52 -2.12200 0.00000 0.00000 0.00026 0.00026 -2.12175 D53 2.16938 0.00000 0.00000 0.00017 0.00017 2.16954 D54 -0.13002 0.00000 0.00000 0.00017 0.00017 -0.12985 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.921220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1319 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4262 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1321 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4418 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.399 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4066 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1944 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4689 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5445 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9867 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4689 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9866 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5445 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3991 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4064 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1944 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5737 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2541 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5755 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2596 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0941 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2674 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5737 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2543 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5753 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2601 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0935 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2676 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6393 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3552 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3621 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3554 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3622 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0028 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9966 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.002 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9995 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0277 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.0035 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.988 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9692 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0033 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9978 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0003 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0087 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0278 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0028 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0118 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9691 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9983 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9966 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0039 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0006 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9994 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0011 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0033 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0017 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0039 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0122 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1344 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1198 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5509 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4287 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3171 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5819 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2959 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.4498 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0122 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1342 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1198 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5512 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4292 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3168 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5818 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2962 -DE/DX = 0.0 ! ! 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:41:31 2018.