Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13288. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.51986 -0.37277 1.74756 C -0.1531 0.8247 1.14915 C 1.10392 0.91648 0.3775 C 1.61208 -0.37386 -0.16181 C 0.73174 -1.55138 0.07099 C -0.06949 -1.59582 1.20415 H 1.36728 3.02415 0.59411 H -1.25391 -0.38455 2.5559 H -0.57076 1.76538 1.51317 C 1.72865 2.08922 0.19388 C 2.78288 -0.51154 -0.79861 H 0.93663 -2.45083 -0.51252 H -0.46322 -2.53614 1.57692 H 3.13936 -1.45253 -1.19313 O -2.70749 0.48864 -0.34915 O -0.60042 -0.83572 -1.15028 S -1.34616 0.37469 -0.77078 H 3.46979 0.3059 -0.96856 H 2.64986 2.19656 -0.35817 Add virtual bond connecting atoms O16 and C5 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 estimate D2E/DX2 ! ! R2 R(1,6) 1.4121 estimate D2E/DX2 ! ! R3 R(1,8) 1.092 estimate D2E/DX2 ! ! R4 R(2,3) 1.4778 estimate D2E/DX2 ! ! R5 R(2,9) 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 1.488 estimate D2E/DX2 ! ! R7 R(3,10) 1.3414 estimate D2E/DX2 ! ! R8 R(4,5) 1.4885 estimate D2E/DX2 ! ! R9 R(4,11) 1.3399 estimate D2E/DX2 ! ! R10 R(5,6) 1.3885 estimate D2E/DX2 ! ! R11 R(5,12) 1.0915 estimate D2E/DX2 ! ! R12 R(5,16) 1.9438 estimate D2E/DX2 ! ! R13 R(6,13) 1.0854 estimate D2E/DX2 ! ! R14 R(7,10) 1.0793 estimate D2E/DX2 ! ! R15 R(10,19) 1.0793 estimate D2E/DX2 ! ! R16 R(11,14) 1.0808 estimate D2E/DX2 ! ! R17 R(11,18) 1.0812 estimate D2E/DX2 ! ! R18 R(15,17) 1.4297 estimate D2E/DX2 ! ! R19 R(16,17) 1.4715 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8054 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.4034 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.336 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2287 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.9032 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.4878 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.2065 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.461 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.3318 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.2985 estimate D2E/DX2 ! ! A11 A(3,4,11) 124.0411 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6524 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6184 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.2085 estimate D2E/DX2 ! ! A15 A(4,5,16) 90.9058 estimate D2E/DX2 ! ! A16 A(6,5,12) 121.2113 estimate D2E/DX2 ! ! A17 A(6,5,16) 97.4149 estimate D2E/DX2 ! ! A18 A(12,5,16) 95.5179 estimate D2E/DX2 ! ! A19 A(1,6,5) 118.0584 estimate D2E/DX2 ! ! A20 A(1,6,13) 120.1642 estimate D2E/DX2 ! ! A21 A(5,6,13) 121.1522 estimate D2E/DX2 ! ! A22 A(3,10,7) 123.4103 estimate D2E/DX2 ! ! A23 A(3,10,19) 123.6745 estimate D2E/DX2 ! ! A24 A(7,10,19) 112.9114 estimate D2E/DX2 ! ! A25 A(4,11,14) 123.4456 estimate D2E/DX2 ! ! A26 A(4,11,18) 123.5169 estimate D2E/DX2 ! ! A27 A(14,11,18) 113.0372 estimate D2E/DX2 ! ! A28 A(5,16,17) 119.2189 estimate D2E/DX2 ! ! A29 A(15,17,16) 128.6225 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -26.8882 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 174.5872 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 160.9045 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 2.3799 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2338 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -171.2749 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 172.0569 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 1.0159 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 23.6571 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -156.0565 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -177.1108 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 3.1755 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 4.1789 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.7926 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -176.1135 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.915 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.4219 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 179.6607 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -179.268 estimate D2E/DX2 ! ! D20 D(4,3,10,19) -0.0292 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -30.6306 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 165.1052 estimate D2E/DX2 ! ! D23 D(3,4,5,16) 68.4287 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 148.3787 estimate D2E/DX2 ! ! D25 D(11,4,5,12) -15.8855 estimate D2E/DX2 ! ! D26 D(11,4,5,16) -112.562 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -179.5268 estimate D2E/DX2 ! ! D28 D(3,4,11,18) 0.6507 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 1.5541 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -178.2684 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 29.33 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -159.7218 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -167.0502 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 3.898 estimate D2E/DX2 ! ! D35 D(16,5,6,1) -65.9672 estimate D2E/DX2 ! ! D36 D(16,5,6,13) 104.981 estimate D2E/DX2 ! ! D37 D(4,5,16,17) -68.6028 estimate D2E/DX2 ! ! D38 D(6,5,16,17) 51.4308 estimate D2E/DX2 ! ! D39 D(12,5,16,17) 173.9491 estimate D2E/DX2 ! ! D40 D(5,16,17,15) -106.3487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519860 -0.372769 1.747557 2 6 0 -0.153096 0.824699 1.149155 3 6 0 1.103924 0.916477 0.377505 4 6 0 1.612078 -0.373859 -0.161808 5 6 0 0.731741 -1.551381 0.070993 6 6 0 -0.069495 -1.595823 1.204147 7 1 0 1.367277 3.024146 0.594111 8 1 0 -1.253909 -0.384548 2.555904 9 1 0 -0.570757 1.765379 1.513170 10 6 0 1.728653 2.089224 0.193881 11 6 0 2.782881 -0.511540 -0.798606 12 1 0 0.936629 -2.450833 -0.512516 13 1 0 -0.463218 -2.536136 1.576925 14 1 0 3.139357 -1.452534 -1.193131 15 8 0 -2.707494 0.488635 -0.349146 16 8 0 -0.600425 -0.835724 -1.150278 17 16 0 -1.346165 0.374691 -0.770782 18 1 0 3.469786 0.305904 -0.968559 19 1 0 2.649856 2.196561 -0.358165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387995 0.000000 3 C 2.485130 1.477825 0.000000 4 C 2.861964 2.504197 1.487967 0.000000 5 C 2.401353 2.755200 2.514516 1.488539 0.000000 6 C 1.412085 2.422590 2.893424 2.487311 1.388522 7 H 4.053487 2.730783 2.135074 3.489667 4.648979 8 H 1.091967 2.157084 3.463736 3.949678 3.388080 9 H 2.151559 1.091708 2.194294 3.485206 3.844122 10 C 3.678468 2.460193 1.341395 2.491362 3.776631 11 C 4.172565 3.768192 2.498273 1.339868 2.458586 12 H 3.398182 3.831157 3.486962 2.212024 1.091547 13 H 2.170825 3.402113 3.976818 3.464894 2.159977 14 H 4.816992 4.638140 3.496012 2.135357 2.721102 15 O 3.150226 2.980402 3.903585 4.408820 4.020761 16 O 2.935688 2.871324 2.882557 2.466893 1.943794 17 S 2.753817 2.304795 2.759535 3.111652 2.955678 18 H 4.873926 4.228373 2.789622 2.136353 3.468006 19 H 4.591582 3.465625 2.137693 2.778956 4.232069 6 7 8 9 10 6 C 0.000000 7 H 4.876533 0.000000 8 H 2.167319 4.726356 0.000000 9 H 3.412395 2.486994 2.485192 0.000000 10 C 4.222978 1.079285 4.538103 2.670709 0.000000 11 C 3.650033 4.055203 5.250194 4.666429 2.976642 12 H 2.165701 5.602274 4.299208 4.914475 4.662447 13 H 1.085435 5.935770 2.492574 4.303331 5.301987 14 H 4.008018 5.135676 5.873384 5.607493 4.056838 15 O 3.703609 4.891044 3.363729 3.108688 4.747227 16 O 2.530406 4.670475 3.790302 3.722979 3.973247 17 S 3.068087 4.030547 3.413473 2.784189 3.650302 18 H 4.567683 3.775092 5.933958 4.961354 2.750098 19 H 4.921165 1.799093 5.513012 3.749688 1.079301 11 12 13 14 15 11 C 0.000000 12 H 2.692833 0.000000 13 H 4.503254 2.516468 0.000000 14 H 1.080831 2.512339 4.671825 0.000000 15 O 5.598802 4.684741 4.230339 6.218208 0.000000 16 O 3.416947 2.319020 3.216809 3.790549 2.614475 17 S 4.223174 3.641625 3.842426 4.861794 1.429677 18 H 1.081174 3.771533 5.479526 1.803253 6.210946 19 H 2.746906 4.955526 5.986169 3.775271 5.623014 16 17 18 19 16 O 0.000000 17 S 1.471479 0.000000 18 H 4.231188 4.820501 0.000000 19 H 4.515144 4.411082 2.149291 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 -0.571837 -0.375456 1.729639 2 6 0 -0.205073 0.822012 1.131237 3 6 0 1.051947 0.913790 0.359587 4 6 0 1.560101 -0.376546 -0.179726 5 6 0 0.679764 -1.554068 0.053075 6 6 0 -0.121472 -1.598510 1.186229 7 1 0 1.315300 3.021459 0.576193 8 1 0 -1.305886 -0.387235 2.537986 9 1 0 -0.622734 1.762692 1.495252 10 6 0 1.676676 2.086537 0.175963 11 6 0 2.730904 -0.514227 -0.816524 12 1 0 0.884652 -2.453520 -0.530434 13 1 0 -0.515195 -2.538823 1.559007 14 1 0 3.087380 -1.455221 -1.211049 15 8 0 -2.759471 0.485948 -0.367064 16 8 0 -0.652402 -0.838411 -1.168196 17 16 0 -1.398142 0.372004 -0.788700 18 1 0 3.417809 0.303217 -0.986477 19 1 0 2.597879 2.193874 -0.376083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590288 0.9421564 0.8589352 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080615476849 -0.709508967083 3.268544126129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.387532086055 1.553377643977 2.137728228758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.987891447955 1.726813059805 0.679521058317 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 2.948163475557 -0.711568546720 -0.339632811588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.284567763443 -2.936762733775 0.100297321874 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 -0.229548839742 -3.020746025949 2.241648048258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.485556274906 5.709730275982 1.088847077057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.467767053742 -0.731768127587 4.796098576469 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.176797090328 3.331005179198 2.825616887020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 3.168458043191 3.942983777977 0.332521986892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.160660515445 -0.971747808589 -1.543006633558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671750064953 -4.636480662131 -1.002374884200 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 -0.973577384112 -4.797680116111 2.946096376622 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 5.834302626310 -2.749968724183 -2.288550836134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.214644705475 0.918308455046 -0.693650325871 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 O16 Shell 16 SP 6 bf 43 - 46 -1.232861214570 -1.584367137316 -2.207570402162 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 S17 Shell 17 SPD 6 bf 47 - 55 -2.642105706863 0.702985642219 -1.490426893636 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 H18 Shell 18 S 6 bf 56 - 56 6.458722759692 0.572997551860 -1.864171259020 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 4.909279414815 4.145821407762 -0.710693765863 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 347.7626375057 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) = 0.644065137089E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.13052 -0.26552 -0.16746 0.38709 -0.13398 2 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 3 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13037 4 1PZ -0.05636 0.08341 0.03586 -0.05444 0.00744 5 2 C 1S 0.14407 -0.26349 -0.17425 0.14110 -0.34805 6 1PX -0.01458 -0.06248 -0.03114 -0.09308 -0.05649 7 1PY -0.04764 0.08563 0.03549 -0.13501 -0.03352 8 1PZ -0.03496 0.02211 -0.00342 0.08532 0.01380 9 3 C 1S 0.09590 -0.31219 -0.20570 -0.29256 -0.33512 10 1PX -0.03572 0.02286 -0.00694 -0.14016 0.05899 11 1PY -0.02633 0.06632 0.01797 -0.06304 -0.17932 12 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 13 4 C 1S 0.07717 -0.33116 -0.20274 -0.31864 0.28881 14 1PX -0.03659 0.05968 -0.00520 -0.13756 0.07027 15 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 16 1PZ 0.01454 -0.03320 -0.02213 0.06773 -0.07193 17 5 C 1S 0.08925 -0.31015 -0.14155 0.10925 0.37114 18 1PX -0.02673 0.01370 -0.03190 -0.12448 0.05109 19 1PY 0.03927 -0.09045 -0.02804 -0.04168 0.01023 20 1PZ 0.01722 -0.04570 -0.04840 0.11696 -0.00380 21 6 C 1S 0.10124 -0.27313 -0.14400 0.35306 0.16301 22 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07560 23 1PY 0.04799 -0.09256 -0.04754 0.08848 -0.04915 24 1PZ -0.02356 0.05760 0.00838 0.00738 -0.09754 25 7 H 1S 0.00968 -0.04320 -0.04043 -0.10477 -0.14793 26 8 H 1S 0.03845 -0.07349 -0.05425 0.14774 -0.05679 27 9 H 1S 0.04680 -0.07392 -0.06399 0.03670 -0.16197 28 10 C 1S 0.02724 -0.13590 -0.11834 -0.31357 -0.33670 29 1PX -0.01406 0.03617 0.02340 0.02109 0.08535 30 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 31 1PZ 0.00299 -0.00849 -0.00912 0.00721 -0.03917 32 11 C 1S 0.01832 -0.14981 -0.12290 -0.34722 0.30606 33 1PX -0.01550 0.07821 0.04868 0.08865 -0.09072 34 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04503 35 1PZ 0.00751 -0.04282 -0.03231 -0.05186 0.03914 36 12 H 1S 0.02157 -0.09743 -0.04473 0.02223 0.17207 37 13 H 1S 0.02616 -0.07595 -0.04269 0.13012 0.06589 38 14 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 39 15 O 1S 0.46267 0.40691 -0.38589 -0.02776 0.07627 40 1PX 0.25084 0.14059 -0.09904 -0.01003 0.00909 41 1PY -0.04844 -0.00706 -0.02097 0.00250 -0.00684 42 1PZ -0.07101 -0.05437 0.01862 0.01521 -0.01368 43 16 O 1S 0.38059 -0.21628 0.61728 -0.07589 0.03556 44 1PX -0.12134 -0.03939 -0.10599 0.01916 0.03749 45 1PY 0.16577 -0.03559 0.17021 -0.03688 -0.03339 46 1PZ 0.08656 -0.05816 0.03302 0.02402 0.02382 47 17 S 1S 0.60944 0.10622 0.10001 -0.04457 -0.02020 48 1PX -0.12713 -0.26912 0.26947 0.00180 -0.05261 49 1PY -0.16400 0.07760 -0.24156 0.01688 -0.02020 50 1PZ 0.06207 0.02614 -0.14681 0.04502 -0.02514 51 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 52 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 53 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 54 1D+2 0.03782 0.04199 -0.05625 -0.00152 0.00712 55 1D-2 -0.05140 0.00479 -0.04215 0.00734 -0.00320 56 18 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 57 19 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05404 -0.15732 0.20189 2 1PX -0.03889 -0.05563 -0.02951 0.02267 -0.10865 3 1PY 0.18132 -0.22783 0.22436 -0.04599 0.08967 4 1PZ 0.02150 0.06793 -0.00061 -0.07959 0.08434 5 2 C 1S 0.27440 -0.24968 0.27635 0.03108 -0.13714 6 1PX -0.11088 -0.08294 -0.11756 -0.00699 -0.19290 7 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 8 1PZ 0.10493 0.08885 0.10134 -0.12687 0.12191 9 3 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 10 1PX -0.08551 0.19025 -0.12506 -0.08284 0.15207 11 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 12 1PZ 0.03764 -0.06496 0.12041 0.01188 -0.10743 13 4 C 1S 0.11436 -0.15249 -0.23523 -0.09436 0.19072 14 1PX 0.19107 0.21739 0.07345 0.05182 -0.08652 15 1PY 0.01445 0.05180 -0.27501 -0.00463 -0.16356 16 1PZ -0.09953 -0.09088 -0.11060 -0.01134 -0.00699 17 5 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 18 1PX 0.09981 -0.10035 0.00879 -0.02740 0.19028 19 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 20 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14077 21 6 C 1S -0.25411 0.31610 -0.10311 0.12728 -0.23285 22 1PX -0.10197 -0.13685 0.08783 0.03475 0.00722 23 1PY 0.12111 0.02046 -0.09796 -0.09383 0.15078 24 1PZ 0.15130 0.15805 -0.14989 -0.04454 0.01532 25 7 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 26 8 H 1S 0.15098 0.17475 -0.01386 -0.11611 0.17397 27 9 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 28 10 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 29 1PX 0.02456 0.07424 -0.01265 -0.03135 0.14370 30 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 31 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06508 32 11 C 1S 0.36804 0.26029 0.17633 0.10770 -0.22134 33 1PX -0.01918 0.08248 0.11022 0.07719 -0.20029 34 1PY 0.00185 0.03997 -0.12433 -0.01253 -0.03570 35 1PZ 0.01034 -0.03102 -0.08884 -0.03639 0.08850 36 12 H 1S -0.14884 -0.08235 0.24118 -0.00372 0.06486 37 13 H 1S -0.12291 0.19087 -0.04565 0.08863 -0.18385 38 14 H 1S 0.16220 0.12233 0.18651 0.08044 -0.14875 39 15 O 1S -0.07646 0.00479 0.03272 -0.46371 -0.18804 40 1PX 0.00414 -0.01110 -0.01141 0.22392 0.10931 41 1PY 0.00241 -0.01338 0.00990 -0.00800 -0.01129 42 1PZ 0.01258 -0.01124 0.02392 -0.05698 -0.02900 43 16 O 1S -0.03828 0.04949 0.10083 -0.46686 -0.17064 44 1PX -0.03846 -0.07467 0.06039 -0.15657 -0.00900 45 1PY 0.04798 0.00619 -0.09030 0.24143 0.09266 46 1PZ -0.03249 -0.03576 0.01854 0.06529 0.03345 47 17 S 1S 0.03621 -0.02966 -0.05022 0.48304 0.18346 48 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 49 1PY 0.00529 -0.05085 0.02054 0.04413 0.00632 50 1PZ 0.02397 -0.05017 0.04851 0.00858 -0.00181 51 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 52 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 53 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 54 1D+2 -0.00692 -0.00902 -0.00032 -0.01231 0.00126 55 1D-2 0.00058 -0.00461 0.00454 0.00297 -0.00176 56 18 H 1S 0.15699 0.17644 0.08392 0.07622 -0.19596 57 19 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01081 -0.17100 -0.06860 0.00833 2 1PX 0.21683 -0.13290 0.10665 -0.15204 0.15641 3 1PY 0.05256 0.25672 0.10012 -0.18470 -0.02354 4 1PZ -0.29300 0.01499 -0.11517 -0.09939 -0.09053 5 2 C 1S -0.02102 0.01768 0.19868 -0.00610 0.02199 6 1PX 0.04027 -0.23090 -0.13739 -0.13693 0.08565 7 1PY -0.28385 -0.08679 0.15140 0.12909 -0.05496 8 1PZ -0.06882 0.11495 0.11188 -0.24831 0.05043 9 3 C 1S -0.09972 0.02625 -0.20389 -0.05266 -0.00965 10 1PX -0.05171 0.22613 -0.00386 -0.13461 0.01242 11 1PY -0.13608 -0.09892 -0.15462 -0.00275 -0.00248 12 1PZ 0.01242 -0.17699 0.01700 -0.14170 0.10039 13 4 C 1S -0.10339 -0.06983 0.18699 0.04987 0.00995 14 1PX -0.12873 0.01824 0.19204 -0.06250 0.10223 15 1PY 0.02653 0.31615 0.04828 0.01707 0.00393 16 1PZ 0.08537 0.01135 -0.01170 -0.18023 -0.00392 17 5 C 1S -0.01958 0.09420 -0.12949 -0.10196 -0.04281 18 1PX -0.13306 -0.20468 -0.04227 -0.13311 -0.05155 19 1PY 0.20434 -0.23602 0.06863 0.13844 -0.00168 20 1PZ 0.13768 -0.01699 0.23042 -0.21482 -0.02399 21 6 C 1S -0.05228 -0.06450 0.17654 0.04274 0.02844 22 1PX 0.12412 0.04552 0.05896 -0.27182 0.00266 23 1PY 0.30009 -0.15702 -0.19110 -0.01453 0.09601 24 1PZ -0.18098 -0.22289 -0.01390 0.05137 0.02311 25 7 H 1S 0.09570 -0.22940 0.12380 0.06448 0.03877 26 8 H 1S -0.25734 0.07052 -0.19353 -0.01338 -0.12127 27 9 H 1S -0.18855 0.03507 0.24722 0.05795 -0.02995 28 10 C 1S 0.09136 -0.04692 0.03386 0.00578 -0.00103 29 1PX 0.17096 0.19052 0.18128 -0.03875 -0.00442 30 1PY 0.19103 -0.22789 0.26205 0.11617 0.03605 31 1PZ -0.06950 -0.16655 -0.04590 -0.06552 0.06934 32 11 C 1S 0.08662 -0.01818 -0.04832 0.00250 0.00425 33 1PX 0.24745 0.10945 -0.25785 -0.10751 -0.06993 34 1PY 0.03871 0.31742 0.16766 0.01303 0.04042 35 1PZ -0.11407 -0.00906 0.20685 -0.04946 0.07081 36 12 H 1S -0.18361 0.15480 -0.20191 -0.06588 -0.01294 37 13 H 1S -0.25814 -0.00494 0.17983 0.10767 -0.03729 38 14 H 1S 0.09854 -0.15645 -0.23344 -0.02026 -0.05793 39 15 O 1S 0.05703 -0.07671 0.07432 -0.02906 -0.33217 40 1PX -0.03924 0.09260 -0.09427 0.14347 0.45376 41 1PY -0.01048 -0.00731 -0.00001 0.10518 0.06842 42 1PZ 0.05966 0.04844 0.02206 0.25008 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0.00000 41 42 43 44 45 41 1PY 1.66681 42 1PZ 0.00000 1.64351 43 16 O 1S 0.00000 0.00000 1.88900 44 1PX 0.00000 0.00000 0.00000 1.56515 45 1PY 0.00000 0.00000 0.00000 0.00000 1.57746 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.59254 47 17 S 1S 0.00000 1.87619 48 1PX 0.00000 0.00000 0.78378 49 1PY 0.00000 0.00000 0.00000 0.86207 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.82470 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.05996 52 1D+1 0.00000 0.09233 53 1D-1 0.00000 0.00000 0.03755 54 1D+2 0.00000 0.00000 0.00000 0.10784 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.16571 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 0.83967 57 19 H 1S 0.00000 0.83810 Gross orbital populations: 1 1 1 C 1S 1.11121 2 1PX 0.96954 3 1PY 0.95412 4 1PZ 0.96209 5 2 C 1S 1.12156 6 1PX 1.06003 7 1PY 1.07337 8 1PZ 1.09464 9 3 C 1S 1.08530 10 1PX 0.93229 11 1PY 0.94339 12 1PZ 0.93960 13 4 C 1S 1.10002 14 1PX 0.96568 15 1PY 0.96929 16 1PZ 0.97305 17 5 C 1S 1.12800 18 1PX 0.85592 19 1PY 0.99628 20 1PZ 0.89698 21 6 C 1S 1.10465 22 1PX 1.12406 23 1PY 1.06629 24 1PZ 1.05874 25 7 H 1S 0.83868 26 8 H 1S 0.85343 27 9 H 1S 0.82860 28 10 C 1S 1.12079 29 1PX 1.11311 30 1PY 1.06566 31 1PZ 1.10118 32 11 C 1S 1.12359 33 1PX 1.03872 34 1PY 1.14753 35 1PZ 1.01777 36 12 H 1S 0.85487 37 13 H 1S 0.82742 38 14 H 1S 0.84180 39 15 O 1S 1.87575 40 1PX 1.44262 41 1PY 1.66681 42 1PZ 1.64351 43 16 O 1S 1.88900 44 1PX 1.56515 45 1PY 1.57746 46 1PZ 1.59254 47 17 S 1S 1.87619 48 1PX 0.78378 49 1PY 0.86207 50 1PZ 0.82470 51 1D 0 0.05996 52 1D+1 0.09233 53 1D-1 0.03755 54 1D+2 0.10784 55 1D-2 0.16571 56 18 H 1S 0.83967 57 19 H 1S 0.83810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828598 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400743 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327606 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854869 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827421 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841805 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628701 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624160 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810141 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.838101 Mulliken charges: 1 1 C 0.003043 2 C -0.349604 3 C 0.099427 4 C -0.008040 5 C 0.122823 6 C -0.353730 7 H 0.161323 8 H 0.146572 9 H 0.171402 10 C -0.400743 11 C -0.327606 12 H 0.145131 13 H 0.172579 14 H 0.158195 15 O -0.628701 16 O -0.624160 17 S 1.189859 18 H 0.160330 19 H 0.161899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149615 2 C -0.178202 3 C 0.099427 4 C -0.008040 5 C 0.267954 6 C -0.181151 10 C -0.077520 11 C -0.009080 15 O -0.628701 16 O -0.624160 17 S 1.189859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3402 Z= 0.0833 Tot= 2.4977 N-N= 3.477626375057D+02 E-N=-6.237526962794D+02 KE=-3.449015146827D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928039 2 O -1.109373 -1.039650 3 O -1.070085 -0.910562 4 O -1.018438 -1.022802 5 O -0.994996 -1.003384 6 O -0.902407 -0.909159 7 O -0.850860 -0.862410 8 O -0.774924 -0.775801 9 O -0.749834 -0.639441 10 O -0.719567 -0.713597 11 O -0.636360 -0.628320 12 O -0.612128 -0.580057 13 O -0.603503 -0.608343 14 O -0.586167 -0.493919 15 O -0.547633 -0.401853 16 O -0.543868 -0.468385 17 O -0.528233 -0.520684 18 O -0.521181 -0.435100 19 O -0.514939 -0.520541 20 O -0.494123 -0.478171 21 O -0.473590 -0.384965 22 O -0.457193 -0.441311 23 O -0.444288 -0.383702 24 O -0.437599 -0.394238 25 O -0.426620 -0.333411 26 O -0.405898 -0.387234 27 O -0.375554 -0.363652 28 O -0.350529 -0.278929 29 O -0.314148 -0.337416 30 V -0.032865 -0.297190 31 V -0.015014 -0.161484 32 V 0.014977 -0.156374 33 V 0.024354 -0.268703 34 V 0.047546 -0.207646 35 V 0.079107 -0.202496 36 V 0.097068 -0.079950 37 V 0.130778 -0.220407 38 V 0.134646 -0.223524 39 V 0.148240 -0.239213 40 V 0.163231 -0.183422 41 V 0.169330 -0.213323 42 V 0.184617 -0.243097 43 V 0.193206 -0.210277 44 V 0.202718 -0.185518 45 V 0.207493 -0.241325 46 V 0.209039 -0.240921 47 V 0.211128 -0.227796 48 V 0.215963 -0.239385 49 V 0.219395 -0.240670 50 V 0.221909 -0.234899 51 V 0.226225 -0.247094 52 V 0.233674 -0.249044 53 V 0.269978 -0.070483 54 V 0.280106 -0.125985 55 V 0.285793 -0.105895 56 V 0.291401 -0.109243 57 V 0.322466 -0.042691 Total kinetic energy from orbitals=-3.449015146827D+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 -0.000004190 -0.000047347 0.000026003 2 6 -0.000018004 0.000034923 -0.000006468 3 6 0.000013462 0.000002311 -0.000010813 4 6 -0.000011675 -0.000006103 0.000010634 5 6 0.000011532 -0.000000780 -0.000004005 6 6 0.000004892 0.000009626 0.000004760 7 1 -0.000000087 0.000000468 0.000000065 8 1 -0.000000458 -0.000001307 0.000000336 9 1 0.000005563 0.000008192 0.000011859 10 6 -0.000001128 -0.000001625 -0.000000534 11 6 -0.000000608 0.000000983 -0.000001688 12 1 -0.000005060 0.000007273 -0.000002312 13 1 -0.000003337 -0.000000917 -0.000001776 14 1 0.000000129 -0.000000373 -0.000000249 15 8 0.000004512 0.000000572 0.000019667 16 8 0.000003076 -0.000019341 0.000005688 17 16 0.000000999 0.000013339 -0.000050572 18 1 0.000000105 0.000000007 -0.000000222 19 1 0.000000277 0.000000100 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050572 RMS 0.000012779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042031 RMS 0.000012362 Search for a local minimum. Step number 1 out of a maximum of 98 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 --- 0.00230 0.01002 0.01371 0.01622 0.01868 Eigenvalues --- 0.02012 0.02092 0.02154 0.02207 0.02864 Eigenvalues --- 0.02864 0.02884 0.02884 0.03789 0.04319 Eigenvalues --- 0.08915 0.10001 0.11604 0.14999 0.15612 Eigenvalues --- 0.15889 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16289 0.18756 0.21565 0.23294 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.32117 0.32574 Eigenvalues --- 0.34242 0.34586 0.34616 0.34634 0.35346 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.42255 Eigenvalues --- 0.44614 0.47108 0.56894 0.57234 0.86954 Eigenvalues --- 1.05618 RFO step: Lambda=-1.06037861D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00510462 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62293 0.00004 0.00000 0.00008 0.00008 2.62301 R2 2.66845 -0.00001 0.00000 -0.00002 -0.00002 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79268 0.00002 0.00000 0.00007 0.00007 2.79276 R5 2.06303 0.00001 0.00000 0.00003 0.00003 2.06305 R6 2.81185 0.00001 0.00000 0.00004 0.00004 2.81189 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 -0.00001 0.00000 -0.00003 -0.00003 2.81290 R9 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00002 0.00002 2.62395 R11 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R12 3.67324 0.00001 0.00000 0.00008 0.00008 3.67332 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R19 2.78069 0.00000 0.00000 0.00000 0.00000 2.78069 A1 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 0.00001 0.00001 2.10144 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08280 A4 2.09839 -0.00002 0.00000 -0.00003 -0.00003 2.09835 A5 2.09271 0.00001 0.00000 -0.00001 -0.00001 2.09270 A6 2.03310 0.00001 0.00000 -0.00002 -0.00002 2.03308 A7 2.01073 0.00001 0.00000 0.00007 0.00007 2.01081 A8 2.11989 0.00000 0.00000 -0.00003 -0.00003 2.11986 A9 2.15255 0.00000 0.00000 -0.00004 -0.00004 2.15251 A10 2.01234 0.00000 0.00000 0.00005 0.00005 2.01239 A11 2.16493 0.00000 0.00000 -0.00003 -0.00003 2.16490 A12 2.10578 0.00000 0.00000 -0.00003 -0.00003 2.10576 A13 2.08773 -0.00001 0.00000 -0.00002 -0.00002 2.08772 A14 2.04567 0.00001 0.00000 0.00008 0.00008 2.04576 A15 1.58661 -0.00001 0.00000 0.00000 0.00000 1.58661 A16 2.11554 -0.00001 0.00000 -0.00009 -0.00009 2.11545 A17 1.70021 0.00004 0.00000 0.00030 0.00030 1.70052 A18 1.66710 -0.00002 0.00000 -0.00024 -0.00024 1.66687 A19 2.06051 0.00002 0.00000 0.00015 0.00015 2.06066 A20 2.09726 -0.00001 0.00000 -0.00005 -0.00005 2.09721 A21 2.11451 -0.00001 0.00000 -0.00005 -0.00005 2.11445 A22 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08076 0.00003 0.00000 0.00012 0.00012 2.08088 A29 2.24489 0.00001 0.00000 0.00003 0.00003 2.24492 D1 -0.46929 0.00000 0.00000 0.00018 0.00018 -0.46911 D2 3.04712 0.00001 0.00000 0.00036 0.00036 3.04748 D3 2.80831 0.00000 0.00000 0.00005 0.00005 2.80836 D4 0.04154 0.00001 0.00000 0.00023 0.00023 0.04176 D5 -0.00408 0.00001 0.00000 0.00020 0.00020 -0.00389 D6 -2.98931 0.00000 0.00000 -0.00015 -0.00015 -2.98946 D7 3.00296 0.00001 0.00000 0.00033 0.00033 3.00329 D8 0.01773 0.00000 0.00000 -0.00002 -0.00002 0.01771 D9 0.41289 -0.00001 0.00000 -0.00034 -0.00034 0.41256 D10 -2.72370 0.00000 0.00000 -0.00021 -0.00021 -2.72391 D11 -3.09117 -0.00001 0.00000 -0.00051 -0.00051 -3.09167 D12 0.05542 0.00000 0.00000 -0.00038 -0.00038 0.05505 D13 0.07294 0.00001 0.00000 0.00014 0.00014 0.07308 D14 -3.05071 0.00001 0.00000 0.00019 0.00019 -3.05051 D15 -3.07376 0.00000 0.00000 0.00001 0.00001 -3.07375 D16 0.08578 0.00000 0.00000 0.00006 0.00006 0.08584 D17 0.00736 0.00000 0.00000 -0.00007 -0.00007 0.00729 D18 3.13567 0.00000 0.00000 -0.00006 -0.00006 3.13561 D19 -3.12882 0.00000 0.00000 0.00007 0.00007 -3.12875 D20 -0.00051 0.00000 0.00000 0.00008 0.00008 -0.00043 D21 -0.53460 0.00000 0.00000 0.00023 0.00023 -0.53438 D22 2.88163 0.00000 0.00000 0.00033 0.00033 2.88196 D23 1.19431 0.00003 0.00000 0.00058 0.00058 1.19489 D24 2.58970 -0.00001 0.00000 0.00018 0.00018 2.58988 D25 -0.27725 0.00000 0.00000 0.00028 0.00028 -0.27698 D26 -1.96458 0.00003 0.00000 0.00053 0.00053 -1.96404 D27 -3.13333 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D28 0.01136 0.00000 0.00000 -0.00003 -0.00003 0.01133 D29 0.02712 0.00000 0.00000 0.00003 0.00003 0.02715 D30 -3.11137 0.00000 0.00000 0.00002 0.00002 -3.11135 D31 0.51191 0.00000 0.00000 -0.00039 -0.00039 0.51152 D32 -2.78767 0.00000 0.00000 -0.00004 -0.00004 -2.78771 D33 -2.91558 0.00000 0.00000 -0.00046 -0.00046 -2.91604 D34 0.06803 0.00000 0.00000 -0.00011 -0.00011 0.06792 D35 -1.15135 -0.00001 0.00000 -0.00057 -0.00057 -1.15192 D36 1.83226 -0.00001 0.00000 -0.00022 -0.00022 1.83204 D37 -1.19735 0.00003 0.00000 0.01158 0.01158 -1.18576 D38 0.89764 0.00003 0.00000 0.01160 0.01160 0.90923 D39 3.03599 0.00002 0.00000 0.01152 0.01152 3.04750 D40 -1.85613 0.00004 0.00000 0.00097 0.00097 -1.85516 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.029380 0.001800 NO RMS Displacement 0.005109 0.001200 NO Predicted change in Energy=-5.301902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519866 -0.374812 1.749082 2 6 0 -0.154670 0.822884 1.150084 3 6 0 1.101694 0.915590 0.377401 4 6 0 1.610908 -0.374463 -0.161654 5 6 0 0.732048 -1.552862 0.072200 6 6 0 -0.068635 -1.597568 1.205750 7 1 0 1.363005 3.023629 0.592878 8 1 0 -1.253296 -0.387087 2.557984 9 1 0 -0.572789 1.763289 1.514323 10 6 0 1.725071 2.088903 0.192811 11 6 0 2.781489 -0.511146 -0.799076 12 1 0 0.937709 -2.452472 -0.510775 13 1 0 -0.461114 -2.538143 1.579185 14 1 0 3.138765 -1.451926 -1.193390 15 8 0 -2.696472 0.504183 -0.349870 16 8 0 -0.601217 -0.839763 -1.149435 17 16 0 -1.338027 0.378415 -0.777406 18 1 0 3.467396 0.306974 -0.969802 19 1 0 2.645769 2.196953 -0.359939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388035 0.000000 3 C 2.485177 1.477864 0.000000 4 C 2.862011 2.504308 1.487991 0.000000 5 C 2.401462 2.755407 2.514565 1.488524 0.000000 6 C 1.412074 2.422620 2.893405 2.487296 1.388534 7 H 4.053567 2.730768 2.135074 3.489671 4.649030 8 H 1.091968 2.157126 3.463797 3.949716 3.388177 9 H 2.151601 1.091722 2.194329 3.485314 3.844369 10 C 3.678534 2.460204 1.341393 2.491356 3.776651 11 C 4.172606 3.768273 2.498276 1.339869 2.458557 12 H 3.398257 3.831410 3.487061 2.212059 1.091539 13 H 2.170787 3.402137 3.976798 3.464867 2.159957 14 H 4.817042 4.638247 3.496022 2.135357 2.721064 15 O 3.148943 2.968533 3.888990 4.400110 4.020488 16 O 2.936698 2.872557 2.883123 2.466923 1.943836 17 S 2.760413 2.305017 2.752158 3.105188 2.955820 18 H 4.873953 4.228408 2.789608 2.136354 3.467980 19 H 4.591643 3.465645 2.137692 2.778927 4.232042 6 7 8 9 10 6 C 0.000000 7 H 4.876542 0.000000 8 H 2.167308 4.726484 0.000000 9 H 3.412440 2.486929 2.485243 0.000000 10 C 4.222972 1.079286 4.538198 2.670689 0.000000 11 C 3.650047 4.055153 5.250213 4.666481 2.976595 12 H 2.165652 5.602376 4.299256 4.914801 4.662517 13 H 1.085437 5.935782 2.492517 4.303370 5.301980 14 H 4.008054 5.135627 5.873405 5.607579 4.056791 15 O 3.707133 4.869880 3.366412 3.093637 4.728201 16 O 2.530771 4.671147 3.791448 3.724553 3.973705 17 S 3.073885 4.021244 3.423157 2.784868 3.640008 18 H 4.567693 3.775002 5.933964 4.961333 2.750025 19 H 4.921154 1.799094 5.513098 3.749672 1.079302 11 12 13 14 15 11 C 0.000000 12 H 2.692840 0.000000 13 H 4.503256 2.516342 0.000000 14 H 1.080831 2.512310 4.671848 0.000000 15 O 5.589341 4.687747 4.239554 6.211914 0.000000 16 O 3.416641 2.318838 3.217062 3.790005 2.614496 17 S 4.214522 3.641976 3.850819 4.854364 1.429678 18 H 1.081174 3.771547 5.479527 1.803253 6.198103 19 H 2.746827 4.955540 5.986155 3.775182 5.604027 16 17 18 19 16 O 0.000000 17 S 1.471479 0.000000 18 H 4.230944 4.809803 0.000000 19 H 4.515293 4.399090 2.149191 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 -0.572140 -0.391929 1.729560 2 6 0 -0.211520 0.810997 1.138321 3 6 0 1.044501 0.913502 0.366320 4 6 0 1.558673 -0.371085 -0.181019 5 6 0 0.684330 -1.554328 0.045180 6 6 0 -0.116209 -1.609416 1.178374 7 1 0 1.297722 3.021093 0.595408 8 1 0 -1.305541 -0.412235 2.538327 9 1 0 -0.633252 1.747423 1.508598 10 6 0 1.663381 2.090363 0.189338 11 6 0 2.729787 -0.499164 -0.819247 12 1 0 0.893455 -2.449363 -0.543577 13 1 0 -0.505090 -2.553878 1.545712 14 1 0 3.090679 -1.436003 -1.219603 15 8 0 -2.752039 0.492239 -0.363794 16 8 0 -0.651623 -0.838478 -1.171901 17 16 0 -1.393108 0.374441 -0.792060 18 1 0 3.412558 0.322665 -0.984654 19 1 0 2.583674 2.205505 -0.362654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5544909 0.9448622 0.8610963 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8223226231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003271 0.000455 -0.001312 Ang= -0.41 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) = 0.645132396028E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041435 0.000086024 -0.000159241 2 6 0.000343435 0.000034820 -0.000111601 3 6 0.000123383 0.000042292 0.000150041 4 6 0.000048679 -0.000000712 0.000018478 5 6 -0.000082683 -0.000008565 0.000078365 6 6 0.000013819 0.000028312 -0.000042144 7 1 0.000002165 -0.000003890 0.000007597 8 1 -0.000016971 0.000012270 -0.000024845 9 1 -0.000030311 -0.000020217 -0.000004732 10 6 0.000046213 0.000008258 -0.000027698 11 6 -0.000012265 -0.000005407 -0.000001650 12 1 -0.000011407 0.000005695 -0.000019792 13 1 -0.000017405 -0.000004369 -0.000013774 14 1 0.000002886 -0.000004661 -0.000000252 15 8 -0.000270555 -0.000001918 -0.000296637 16 8 0.000130012 0.000033802 -0.000202646 17 16 -0.000221017 -0.000213976 0.000648790 18 1 0.000004104 0.000005766 0.000002385 19 1 -0.000010646 0.000006477 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648790 RMS 0.000130247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759341 RMS 0.000214686 Search for a local minimum. Step number 2 out of a maximum of 98 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= 1.07D-05 DEPred=-5.30D-07 R=-2.01D+01 Trust test=-2.01D+01 RLast= 2.01D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00982 0.01355 0.01539 0.01841 0.01923 Eigenvalues --- 0.02077 0.02092 0.02170 0.02351 0.02864 Eigenvalues --- 0.02865 0.02884 0.02884 0.03790 0.06504 Eigenvalues --- 0.08972 0.10014 0.11805 0.15003 0.15722 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18470 0.21008 0.21977 0.23954 0.24975 Eigenvalues --- 0.24995 0.25000 0.30077 0.32161 0.34008 Eigenvalues --- 0.34333 0.34589 0.34616 0.34634 0.35346 Eigenvalues --- 0.35854 0.35895 0.36080 0.36081 0.42310 Eigenvalues --- 0.44907 0.47120 0.56900 0.57235 0.87090 Eigenvalues --- 1.05765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.44068035D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04520 0.95480 Iteration 1 RMS(Cart)= 0.00507602 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 0.00010 -0.00007 0.00009 0.00002 2.62303 R2 2.66843 0.00012 0.00002 -0.00001 0.00001 2.66844 R3 2.06352 -0.00001 0.00000 0.00000 0.00000 2.06352 R4 2.79276 -0.00021 -0.00007 0.00005 -0.00003 2.79273 R5 2.06305 -0.00001 -0.00002 0.00003 0.00000 2.06306 R6 2.81189 -0.00018 -0.00004 0.00002 -0.00002 2.81187 R7 2.53487 0.00003 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00015 0.00003 0.00000 0.00002 2.81293 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62395 -0.00017 -0.00002 0.00001 -0.00001 2.62393 R11 2.06271 0.00000 0.00002 -0.00002 0.00000 2.06271 R12 3.67332 0.00009 -0.00008 0.00012 0.00005 3.67337 R13 2.05118 0.00001 0.00000 0.00000 0.00000 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 -0.00001 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00001 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00001 0.00000 0.00000 0.00000 2.04312 R18 2.70170 0.00017 0.00000 0.00001 0.00001 2.70171 R19 2.78069 0.00016 0.00000 0.00001 0.00001 2.78070 A1 2.09101 0.00016 -0.00001 0.00005 0.00004 2.09105 A2 2.10144 -0.00007 -0.00001 -0.00001 -0.00002 2.10143 A3 2.08280 -0.00007 0.00000 -0.00001 -0.00001 2.08279 A4 2.09835 0.00006 0.00003 -0.00001 0.00002 2.09837 A5 2.09270 -0.00006 0.00001 -0.00002 -0.00001 2.09269 A6 2.03308 0.00000 0.00002 -0.00001 0.00001 2.03309 A7 2.01081 -0.00020 -0.00007 0.00004 -0.00003 2.01078 A8 2.11986 0.00013 0.00003 -0.00001 0.00002 2.11988 A9 2.15251 0.00007 0.00004 -0.00003 0.00001 2.15252 A10 2.01239 0.00025 -0.00005 0.00012 0.00007 2.01246 A11 2.16490 -0.00012 0.00003 -0.00006 -0.00004 2.16486 A12 2.10576 -0.00013 0.00002 -0.00006 -0.00004 2.10572 A13 2.08772 -0.00002 0.00002 0.00000 0.00002 2.08773 A14 2.04576 -0.00025 -0.00008 -0.00001 -0.00010 2.04566 A15 1.58661 0.00069 0.00000 0.00022 0.00022 1.58683 A16 2.11545 0.00026 0.00008 -0.00002 0.00006 2.11551 A17 1.70052 -0.00050 -0.00029 0.00021 -0.00008 1.70044 A18 1.66687 -0.00013 0.00022 -0.00030 -0.00008 1.66679 A19 2.06066 -0.00023 -0.00014 0.00012 -0.00003 2.06063 A20 2.09721 0.00015 0.00005 -0.00003 0.00002 2.09723 A21 2.11445 0.00008 0.00005 -0.00004 0.00001 2.11446 A22 2.15392 -0.00001 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00001 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08088 0.00050 -0.00012 0.00022 0.00010 2.08099 A29 2.24492 -0.00016 -0.00003 0.00001 -0.00003 2.24489 D1 -0.46911 0.00007 -0.00017 0.00034 0.00016 -0.46894 D2 3.04748 0.00005 -0.00034 0.00046 0.00012 3.04760 D3 2.80836 -0.00006 -0.00005 0.00007 0.00002 2.80838 D4 0.04176 -0.00008 -0.00022 0.00019 -0.00003 0.04174 D5 -0.00389 -0.00021 -0.00019 -0.00001 -0.00020 -0.00408 D6 -2.98946 -0.00023 0.00014 -0.00034 -0.00020 -2.98966 D7 3.00329 -0.00008 -0.00031 0.00026 -0.00006 3.00323 D8 0.01771 -0.00010 0.00002 -0.00008 -0.00006 0.01765 D9 0.41256 0.00004 0.00032 -0.00025 0.00007 0.41263 D10 -2.72391 -0.00003 0.00020 -0.00020 -0.00001 -2.72391 D11 -3.09167 0.00005 0.00048 -0.00037 0.00011 -3.09156 D12 0.05505 -0.00002 0.00036 -0.00033 0.00003 0.05508 D13 0.07308 -0.00014 -0.00014 -0.00012 -0.00026 0.07282 D14 -3.05051 -0.00012 -0.00018 0.00006 -0.00012 -3.05063 D15 -3.07375 -0.00007 -0.00001 -0.00017 -0.00018 -3.07393 D16 0.08584 -0.00005 -0.00006 0.00002 -0.00004 0.08580 D17 0.00729 0.00004 0.00007 -0.00002 0.00005 0.00734 D18 3.13561 0.00004 0.00006 -0.00001 0.00005 3.13566 D19 -3.12875 -0.00003 -0.00006 0.00003 -0.00003 -3.12878 D20 -0.00043 -0.00003 -0.00007 0.00004 -0.00003 -0.00047 D21 -0.53438 0.00002 -0.00022 0.00046 0.00024 -0.53414 D22 2.88196 0.00003 -0.00031 0.00061 0.00029 2.88225 D23 1.19489 -0.00017 -0.00056 0.00083 0.00028 1.19517 D24 2.58988 0.00000 -0.00017 0.00028 0.00010 2.58998 D25 -0.27698 0.00001 -0.00027 0.00042 0.00016 -0.27682 D26 -1.96404 -0.00018 -0.00051 0.00065 0.00014 -1.96390 D27 -3.13336 -0.00001 0.00002 -0.00010 -0.00008 -3.13343 D28 0.01133 0.00000 0.00003 -0.00010 -0.00007 0.01126 D29 0.02715 0.00000 -0.00003 0.00010 0.00007 0.02722 D30 -3.11135 0.00001 -0.00002 0.00010 0.00008 -3.11127 D31 0.51152 0.00004 0.00037 -0.00040 -0.00002 0.51149 D32 -2.78771 0.00007 0.00004 -0.00006 -0.00002 -2.78773 D33 -2.91604 -0.00005 0.00044 -0.00055 -0.00010 -2.91614 D34 0.06792 -0.00002 0.00011 -0.00021 -0.00010 0.06782 D35 -1.15192 -0.00046 0.00054 -0.00078 -0.00023 -1.15215 D36 1.83204 -0.00043 0.00021 -0.00044 -0.00023 1.83181 D37 -1.18576 -0.00069 -0.01106 0.00015 -0.01091 -1.19667 D38 0.90923 -0.00066 -0.01107 0.00021 -0.01086 0.89837 D39 3.04750 -0.00051 -0.01099 0.00016 -0.01083 3.03667 D40 -1.85516 -0.00076 -0.00093 0.00025 -0.00068 -1.85584 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.029699 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-1.075088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519744 -0.372693 1.747994 2 6 0 -0.152847 0.824920 1.149848 3 6 0 1.103974 0.916607 0.377814 4 6 0 1.611846 -0.373724 -0.161809 5 6 0 0.731657 -1.551320 0.071164 6 6 0 -0.069569 -1.595700 1.204334 7 1 0 1.367697 3.024207 0.594640 8 1 0 -1.253585 -0.384547 2.556530 9 1 0 -0.570065 1.765602 1.514410 10 6 0 1.728823 2.089288 0.194175 11 6 0 2.782498 -0.511377 -0.798890 12 1 0 0.936750 -2.450863 -0.512114 13 1 0 -0.463198 -2.536028 1.577181 14 1 0 3.138862 -1.452346 -1.193579 15 8 0 -2.707649 0.488467 -0.350912 16 8 0 -0.600569 -0.836683 -1.150747 17 16 0 -1.346373 0.374129 -0.772630 18 1 0 3.469382 0.306067 -0.968934 19 1 0 2.649880 2.196571 -0.358125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388045 0.000000 3 C 2.485186 1.477851 0.000000 4 C 2.861996 2.504263 1.487979 0.000000 5 C 2.401442 2.755435 2.514621 1.488536 0.000000 6 C 1.412080 2.422665 2.893445 2.487313 1.388526 7 H 4.053590 2.730782 2.135074 3.489665 4.649088 8 H 1.091967 2.157125 3.463797 3.949706 3.388154 9 H 2.151604 1.091723 2.194322 3.485278 3.844400 10 C 3.678554 2.460207 1.341395 2.491352 3.776705 11 C 4.172608 3.768225 2.498242 1.339869 2.458542 12 H 3.398273 3.831462 3.487089 2.212007 1.091538 13 H 2.170805 3.402191 3.976833 3.464888 2.159957 14 H 4.817043 4.638204 3.495995 2.135358 2.721031 15 O 3.151813 2.982029 3.904204 4.408760 4.020908 16 O 2.936753 2.872999 2.883746 2.467207 1.943862 17 S 2.755831 2.307302 2.760797 3.111823 2.955935 18 H 4.873966 4.228355 2.789560 2.136354 3.467972 19 H 4.591663 3.465644 2.137695 2.778934 4.232086 6 7 8 9 10 6 C 0.000000 7 H 4.876577 0.000000 8 H 2.167307 4.726493 0.000000 9 H 3.412476 2.486963 2.485228 0.000000 10 C 4.223005 1.079286 4.538209 2.670708 0.000000 11 C 3.650062 4.055113 5.250228 4.666441 2.976553 12 H 2.165682 5.602411 4.299280 4.914862 4.662531 13 H 1.085438 5.935805 2.492530 4.303415 5.302000 14 H 4.008063 5.135589 5.873423 5.607543 4.056752 15 O 3.704322 4.892085 3.365958 3.111231 4.747844 16 O 2.530706 4.671929 3.791406 3.725034 3.974442 17 S 3.069013 4.032185 3.415773 2.787364 3.651480 18 H 4.567711 3.774934 5.933992 4.961288 2.749954 19 H 4.921179 1.799093 5.513114 3.749689 1.079301 11 12 13 14 15 11 C 0.000000 12 H 2.692700 0.000000 13 H 4.503273 2.516399 0.000000 14 H 1.080832 2.512116 4.671864 0.000000 15 O 5.598400 4.684793 4.231155 6.217598 0.000000 16 O 3.416836 2.318788 3.216867 3.790015 2.614487 17 S 4.222841 3.641580 3.843257 4.861126 1.429682 18 H 1.081175 3.771415 5.479543 1.803254 6.210550 19 H 2.746787 4.955519 5.986164 3.775139 5.623236 16 17 18 19 16 O 0.000000 17 S 1.471484 0.000000 18 H 4.231245 4.820235 0.000000 19 H 4.516005 4.411706 2.149110 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 -0.570668 -0.374433 1.730968 2 6 0 -0.203752 0.822841 1.132154 3 6 0 1.052604 0.913827 0.359281 4 6 0 1.559697 -0.376869 -0.180200 5 6 0 0.679262 -1.554085 0.053763 6 6 0 -0.121251 -1.597787 1.187462 7 1 0 1.317173 3.021417 0.575176 8 1 0 -1.303994 -0.385748 2.539978 9 1 0 -0.620421 1.763795 1.496643 10 6 0 1.677728 2.086232 0.174817 11 6 0 2.729894 -0.515145 -0.817982 12 1 0 0.883680 -2.453908 -0.529322 13 1 0 -0.514956 -2.537848 1.560901 14 1 0 3.085689 -1.456376 -1.212559 15 8 0 -2.759628 0.486703 -0.366846 16 8 0 -0.653506 -0.839443 -1.167553 17 16 0 -1.398662 0.371756 -0.789395 18 1 0 3.416944 0.302006 -0.988762 19 1 0 2.598467 2.193006 -0.378111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581351 0.9418285 0.8589001 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7356994854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003523 -0.000664 0.001451 Ang= 0.44 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) = 0.644088939055E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002006 0.000238200 -0.000090489 2 6 0.000025260 -0.000137380 0.000089253 3 6 -0.000098928 -0.000030401 -0.000016484 4 6 -0.000030764 0.000000023 0.000016807 5 6 0.000033144 -0.000029663 0.000148269 6 6 0.000091641 -0.000067009 -0.000112319 7 1 -0.000001013 -0.000001598 -0.000001179 8 1 -0.000006282 0.000001719 -0.000014912 9 1 -0.000019037 -0.000030719 -0.000053077 10 6 0.000001531 0.000007747 -0.000004899 11 6 0.000006297 -0.000000976 -0.000009091 12 1 -0.000009604 0.000006082 -0.000008790 13 1 -0.000011774 0.000000590 -0.000010388 14 1 -0.000000435 0.000000588 -0.000001086 15 8 0.000073047 0.000002990 -0.000016009 16 8 -0.000115053 0.000143261 -0.000014359 17 16 0.000063590 -0.000102952 0.000094981 18 1 0.000000316 -0.000000530 0.000000502 19 1 0.000000069 0.000000026 0.000003272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238200 RMS 0.000062462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385219 RMS 0.000065142 Search for a local minimum. Step number 3 out of a maximum of 98 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= -1.04D-05 DEPred=-1.08D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.5227D-01 5.6578D-02 Trust test= 9.71D-01 RLast= 1.89D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.01009 0.01371 0.01594 0.01900 0.01992 Eigenvalues --- 0.02092 0.02153 0.02297 0.02824 0.02864 Eigenvalues --- 0.02870 0.02884 0.02886 0.03980 0.06582 Eigenvalues --- 0.09972 0.11651 0.13136 0.15003 0.15727 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18918 0.21276 0.21998 0.24808 0.24992 Eigenvalues --- 0.24996 0.26987 0.32000 0.33377 0.34329 Eigenvalues --- 0.34583 0.34597 0.34614 0.35344 0.35853 Eigenvalues --- 0.35894 0.36080 0.36081 0.40867 0.42270 Eigenvalues --- 0.44991 0.56896 0.57217 0.72511 0.95486 Eigenvalues --- 1.09568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.29350186D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15765 0.03771 0.80464 Iteration 1 RMS(Cart)= 0.00062910 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62303 -0.00020 -0.00008 0.00002 -0.00006 2.62297 R2 2.66844 0.00007 0.00001 0.00002 0.00003 2.66847 R3 2.06352 -0.00001 0.00000 0.00000 0.00000 2.06352 R4 2.79273 -0.00008 -0.00004 0.00000 -0.00003 2.79270 R5 2.06306 -0.00004 -0.00002 0.00001 -0.00002 2.06304 R6 2.81187 -0.00003 -0.00002 0.00000 -0.00002 2.81185 R7 2.53487 0.00001 0.00000 0.00000 0.00000 2.53487 R8 2.81293 -0.00005 0.00000 -0.00003 -0.00003 2.81290 R9 2.53199 0.00001 0.00000 0.00000 0.00000 2.53199 R10 2.62393 -0.00013 -0.00001 -0.00004 -0.00005 2.62389 R11 2.06271 0.00000 0.00001 -0.00002 0.00000 2.06271 R12 3.67337 -0.00004 -0.00010 0.00005 -0.00006 3.67331 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70171 -0.00007 -0.00001 0.00000 -0.00001 2.70170 R19 2.78070 -0.00013 -0.00001 -0.00002 -0.00002 2.78068 A1 2.09105 0.00000 -0.00004 0.00003 -0.00001 2.09104 A2 2.10143 -0.00001 0.00001 -0.00001 -0.00001 2.10142 A3 2.08279 0.00000 0.00001 -0.00001 0.00000 2.08279 A4 2.09837 0.00003 0.00001 0.00001 0.00002 2.09839 A5 2.09269 -0.00001 0.00002 0.00002 0.00003 2.09272 A6 2.03309 -0.00001 0.00001 0.00002 0.00002 2.03311 A7 2.01078 0.00000 -0.00003 0.00001 -0.00003 2.01075 A8 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 A9 2.15252 0.00000 0.00002 -0.00001 0.00001 2.15253 A10 2.01246 -0.00004 -0.00010 0.00005 -0.00005 2.01241 A11 2.16486 0.00002 0.00005 -0.00002 0.00003 2.16489 A12 2.10572 0.00002 0.00005 -0.00002 0.00003 2.10575 A13 2.08773 0.00005 0.00000 0.00000 0.00000 2.08774 A14 2.04566 -0.00001 0.00001 0.00001 0.00002 2.04568 A15 1.58683 -0.00008 -0.00019 0.00003 -0.00016 1.58667 A16 2.11551 -0.00002 0.00002 0.00003 0.00005 2.11555 A17 1.70044 -0.00011 -0.00018 -0.00006 -0.00024 1.70020 A18 1.66679 0.00013 0.00026 -0.00011 0.00015 1.66694 A19 2.06063 -0.00004 -0.00010 0.00002 -0.00008 2.06055 A20 2.09723 0.00001 0.00002 -0.00001 0.00001 2.09724 A21 2.11446 0.00002 0.00004 -0.00002 0.00001 2.11447 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08099 -0.00039 -0.00019 -0.00005 -0.00023 2.08075 A29 2.24489 0.00003 0.00000 0.00002 0.00001 2.24491 D1 -0.46894 0.00001 -0.00028 0.00021 -0.00007 -0.46902 D2 3.04760 -0.00004 -0.00039 0.00009 -0.00030 3.04730 D3 2.80838 0.00003 -0.00006 0.00020 0.00014 2.80852 D4 0.04174 -0.00001 -0.00016 0.00007 -0.00009 0.04165 D5 -0.00408 0.00001 0.00001 -0.00009 -0.00008 -0.00416 D6 -2.98966 0.00005 0.00029 0.00004 0.00033 -2.98933 D7 3.00323 -0.00002 -0.00021 -0.00007 -0.00029 3.00294 D8 0.01765 0.00002 0.00007 0.00006 0.00012 0.01778 D9 0.41263 0.00000 0.00021 -0.00018 0.00004 0.41266 D10 -2.72391 -0.00002 0.00017 -0.00019 -0.00001 -2.72393 D11 -3.09156 0.00004 0.00032 -0.00006 0.00026 -3.09130 D12 0.05508 0.00002 0.00028 -0.00007 0.00021 0.05529 D13 0.07282 -0.00001 0.00010 0.00003 0.00013 0.07295 D14 -3.05063 -0.00004 -0.00005 -0.00006 -0.00011 -3.05075 D15 -3.07393 0.00001 0.00015 0.00004 0.00018 -3.07375 D16 0.08580 -0.00002 -0.00001 -0.00005 -0.00006 0.08574 D17 0.00734 0.00001 0.00001 0.00001 0.00002 0.00737 D18 3.13566 0.00001 0.00001 0.00001 0.00001 3.13567 D19 -3.12878 -0.00001 -0.00003 0.00000 -0.00003 -3.12881 D20 -0.00047 -0.00001 -0.00003 0.00000 -0.00004 -0.00051 D21 -0.53414 0.00002 -0.00039 0.00009 -0.00030 -0.53444 D22 2.88225 -0.00005 -0.00051 -0.00007 -0.00058 2.88167 D23 1.19517 -0.00015 -0.00070 0.00004 -0.00067 1.19450 D24 2.58998 0.00005 -0.00023 0.00017 -0.00007 2.58992 D25 -0.27682 -0.00002 -0.00036 0.00001 -0.00035 -0.27716 D26 -1.96390 -0.00012 -0.00055 0.00012 -0.00043 -1.96433 D27 -3.13343 0.00002 0.00008 0.00005 0.00013 -3.13330 D28 0.01126 0.00002 0.00008 0.00005 0.00013 0.01139 D29 0.02722 -0.00001 -0.00008 -0.00004 -0.00012 0.02710 D30 -3.11127 -0.00001 -0.00008 -0.00004 -0.00012 -3.11140 D31 0.51149 -0.00002 0.00033 -0.00006 0.00027 0.51176 D32 -2.78773 -0.00006 0.00005 -0.00020 -0.00015 -2.78788 D33 -2.91614 0.00006 0.00046 0.00009 0.00056 -2.91559 D34 0.06782 0.00001 0.00018 -0.00004 0.00014 0.06796 D35 -1.15215 0.00013 0.00066 -0.00006 0.00059 -1.15156 D36 1.83181 0.00009 0.00037 -0.00019 0.00018 1.83199 D37 -1.19667 0.00000 -0.00013 -0.00001 -0.00014 -1.19681 D38 0.89837 0.00002 -0.00018 -0.00001 -0.00019 0.89818 D39 3.03667 0.00001 -0.00014 -0.00001 -0.00016 3.03651 D40 -1.85584 0.00001 -0.00021 0.00019 -0.00002 -1.85587 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-2.774998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519906 -0.372808 1.747636 2 6 0 -0.153063 0.824730 1.149376 3 6 0 1.103888 0.916490 0.377595 4 6 0 1.612016 -0.373852 -0.161732 5 6 0 0.731793 -1.551428 0.071118 6 6 0 -0.069497 -1.595851 1.204210 7 1 0 1.367247 3.024166 0.594110 8 1 0 -1.254012 -0.384635 2.555929 9 1 0 -0.570638 1.765405 1.513521 10 6 0 1.728591 2.089236 0.193871 11 6 0 2.782751 -0.511475 -0.798673 12 1 0 0.936719 -2.450868 -0.512376 13 1 0 -0.463290 -2.536168 1.576912 14 1 0 3.139225 -1.452451 -1.193245 15 8 0 -2.707051 0.489017 -0.349259 16 8 0 -0.600443 -0.836117 -1.150339 17 16 0 -1.345896 0.374618 -0.771329 18 1 0 3.469597 0.306003 -0.968708 19 1 0 2.649738 2.196566 -0.358269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388016 0.000000 3 C 2.485158 1.477833 0.000000 4 C 2.861955 2.504218 1.487968 0.000000 5 C 2.401376 2.755310 2.514557 1.488522 0.000000 6 C 1.412096 2.422644 2.893437 2.487281 1.388501 7 H 4.053567 2.730784 2.135073 3.489661 4.649020 8 H 1.091966 2.157092 3.463778 3.949674 3.388084 9 H 2.151589 1.091714 2.194316 3.485236 3.844246 10 C 3.678530 2.460200 1.341396 2.491353 3.776653 11 C 4.172585 3.768201 2.498253 1.339870 2.458550 12 H 3.398198 3.831265 3.486989 2.212007 1.091537 13 H 2.170824 3.402156 3.976839 3.464880 2.159942 14 H 4.817017 4.638166 3.496000 2.135359 2.721055 15 O 3.150129 2.980179 3.903115 4.408407 4.020669 16 O 2.935882 2.871803 2.882873 2.466984 1.943831 17 S 2.754286 2.305332 2.759545 3.111440 2.955699 18 H 4.873955 4.228359 2.789588 2.136356 3.467976 19 H 4.591641 3.465634 2.137696 2.778946 4.232061 6 7 8 9 10 6 C 0.000000 7 H 4.876578 0.000000 8 H 2.167318 4.726485 0.000000 9 H 3.412456 2.487005 2.485214 0.000000 10 C 4.223004 1.079285 4.538202 2.670729 0.000000 11 C 3.650031 4.055152 5.250229 4.666437 2.976590 12 H 2.165685 5.602291 4.299200 4.914605 4.662445 13 H 1.085438 5.935830 2.492550 4.303379 5.302028 14 H 4.008022 5.135625 5.873420 5.607518 4.056787 15 O 3.703597 4.890483 3.363734 3.108597 4.746642 16 O 2.530414 4.670834 3.790437 3.723568 3.973536 17 S 3.068337 4.030592 3.414023 2.784933 3.650205 18 H 4.567691 3.775008 5.934014 4.961331 2.750020 19 H 4.921179 1.799092 5.513114 3.749709 1.079301 11 12 13 14 15 11 C 0.000000 12 H 2.692777 0.000000 13 H 4.503284 2.516431 0.000000 14 H 1.080832 2.512260 4.671865 0.000000 15 O 5.598293 4.684719 4.230407 6.217761 0.000000 16 O 3.416880 2.318897 3.216656 3.790359 2.614480 17 S 4.222752 3.641532 3.842642 4.861327 1.429676 18 H 1.081175 3.771478 5.479572 1.803254 6.210329 19 H 2.746840 4.955485 5.986204 3.775196 5.622366 16 17 18 19 16 O 0.000000 17 S 1.471471 0.000000 18 H 4.231153 4.820024 0.000000 19 H 4.515332 4.410805 2.149193 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 -0.571949 -0.375482 1.729793 2 6 0 -0.205105 0.822056 1.131532 3 6 0 1.051846 0.913815 0.359751 4 6 0 1.559974 -0.376527 -0.179576 5 6 0 0.679750 -1.554102 0.053275 6 6 0 -0.121540 -1.598525 1.186366 7 1 0 1.315205 3.021491 0.576266 8 1 0 -1.306055 -0.387309 2.538086 9 1 0 -0.622680 1.762731 1.495677 10 6 0 1.676550 2.086560 0.176028 11 6 0 2.730708 -0.514150 -0.816516 12 1 0 0.884675 -2.453543 -0.530220 13 1 0 -0.515333 -2.538842 1.559068 14 1 0 3.087181 -1.455127 -1.211089 15 8 0 -2.759093 0.486344 -0.367103 16 8 0 -0.652486 -0.838792 -1.168182 17 16 0 -1.397938 0.371944 -0.789172 18 1 0 3.417554 0.303327 -0.986551 19 1 0 2.597696 2.193891 -0.376113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587307 0.9422119 0.8590165 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7610408026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 0.000239 -0.000130 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061090242E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006605 0.000027121 -0.000002566 2 6 0.000002992 -0.000020880 0.000011490 3 6 -0.000006839 -0.000002412 -0.000000032 4 6 -0.000005585 0.000000817 0.000002024 5 6 0.000014470 -0.000006375 0.000025391 6 6 0.000006950 -0.000005166 -0.000011194 7 1 -0.000000243 0.000000039 0.000000059 8 1 -0.000001277 -0.000000263 -0.000001378 9 1 -0.000000276 -0.000003733 -0.000003701 10 6 -0.000000180 0.000000742 -0.000000835 11 6 0.000003086 0.000000673 -0.000002910 12 1 -0.000001309 0.000001101 -0.000002609 13 1 -0.000003400 -0.000000582 0.000000670 14 1 0.000000284 -0.000000110 0.000000290 15 8 0.000002707 0.000000515 -0.000002550 16 8 -0.000022174 0.000021102 -0.000010073 17 16 0.000003735 -0.000012486 -0.000002546 18 1 0.000000502 -0.000000246 0.000000301 19 1 -0.000000047 0.000000143 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027121 RMS 0.000008217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024088 RMS 0.000004500 Search for a local minimum. Step number 4 out of a maximum of 98 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= -2.78D-07 DEPred=-2.77D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.69D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.01006 0.01352 0.01595 0.01853 0.02003 Eigenvalues --- 0.02088 0.02105 0.02347 0.02822 0.02864 Eigenvalues --- 0.02870 0.02884 0.02886 0.03824 0.06607 Eigenvalues --- 0.09894 0.11651 0.13174 0.15004 0.15725 Eigenvalues --- 0.15890 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18953 0.21275 0.22269 0.24796 0.24995 Eigenvalues --- 0.24998 0.27555 0.31955 0.33395 0.34335 Eigenvalues --- 0.34586 0.34599 0.34677 0.35337 0.35853 Eigenvalues --- 0.35894 0.36080 0.36081 0.41900 0.42457 Eigenvalues --- 0.45188 0.56895 0.57215 0.72215 0.93499 Eigenvalues --- 1.08671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.58466 0.05565 0.01589 0.34380 Iteration 1 RMS(Cart)= 0.00005777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 -0.00002 -0.00001 -0.00002 -0.00003 2.62294 R2 2.66847 0.00001 -0.00001 0.00002 0.00001 2.66849 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 -0.00001 0.00000 -0.00001 -0.00001 2.79269 R5 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06303 R6 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00000 0.00001 -0.00002 -0.00001 2.81289 R9 2.53199 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62389 -0.00001 0.00002 -0.00003 -0.00001 2.62387 R11 2.06271 0.00000 0.00001 -0.00001 0.00000 2.06270 R12 3.67331 0.00002 -0.00002 0.00019 0.00017 3.67348 R13 2.05118 0.00000 0.00000 0.00001 0.00000 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70170 0.00000 0.00000 0.00000 0.00000 2.70169 R19 2.78068 -0.00001 0.00001 -0.00002 -0.00001 2.78066 A1 2.09104 0.00000 -0.00001 0.00001 0.00000 2.09103 A2 2.10142 0.00000 0.00001 -0.00001 0.00000 2.10142 A3 2.08279 0.00000 0.00001 -0.00001 0.00000 2.08279 A4 2.09839 0.00001 0.00000 0.00002 0.00002 2.09841 A5 2.09272 0.00000 -0.00001 0.00001 0.00001 2.09273 A6 2.03311 0.00000 -0.00001 0.00001 0.00001 2.03312 A7 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A8 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A9 2.15253 0.00000 0.00000 0.00000 0.00000 2.15253 A10 2.01241 0.00000 -0.00002 0.00002 0.00000 2.01240 A11 2.16489 0.00000 0.00001 -0.00001 0.00000 2.16489 A12 2.10575 0.00000 0.00001 -0.00001 0.00000 2.10575 A13 2.08774 0.00000 0.00000 0.00001 0.00001 2.08774 A14 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 A15 1.58667 0.00000 -0.00001 0.00000 -0.00001 1.58665 A16 2.11555 0.00000 -0.00001 0.00002 0.00001 2.11556 A17 1.70020 0.00000 0.00002 -0.00002 0.00000 1.70020 A18 1.66694 0.00000 0.00005 -0.00009 -0.00004 1.66690 A19 2.06055 0.00000 -0.00001 0.00001 0.00000 2.06055 A20 2.09724 0.00000 0.00001 -0.00002 -0.00001 2.09723 A21 2.11447 0.00000 0.00001 0.00000 0.00001 2.11448 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08075 0.00001 0.00002 0.00000 0.00001 2.08077 A29 2.24491 0.00000 -0.00001 0.00001 0.00001 2.24491 D1 -0.46902 0.00000 -0.00009 0.00011 0.00002 -0.46900 D2 3.04730 0.00000 -0.00004 -0.00005 -0.00009 3.04721 D3 2.80852 0.00000 -0.00008 0.00018 0.00010 2.80862 D4 0.04165 0.00000 -0.00003 0.00002 -0.00001 0.04164 D5 -0.00416 0.00000 0.00004 0.00001 0.00005 -0.00412 D6 -2.98933 0.00000 -0.00001 0.00008 0.00006 -2.98926 D7 3.00294 0.00000 0.00003 -0.00006 -0.00004 3.00291 D8 0.01778 0.00000 -0.00002 0.00001 -0.00002 0.01776 D9 0.41266 0.00000 0.00008 -0.00015 -0.00008 0.41259 D10 -2.72393 0.00000 0.00008 -0.00016 -0.00008 -2.72401 D11 -3.09130 0.00000 0.00003 0.00000 0.00003 -3.09128 D12 0.05529 0.00000 0.00003 -0.00001 0.00003 0.05531 D13 0.07295 0.00000 -0.00001 0.00008 0.00007 0.07302 D14 -3.05075 0.00000 0.00002 0.00001 0.00004 -3.05071 D15 -3.07375 0.00000 -0.00001 0.00009 0.00008 -3.07367 D16 0.08574 0.00000 0.00002 0.00002 0.00004 0.08578 D17 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D18 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D19 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12881 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 -0.53444 0.00000 -0.00004 0.00003 -0.00001 -0.53445 D22 2.88167 0.00000 0.00002 -0.00009 -0.00006 2.88160 D23 1.19450 0.00000 -0.00002 0.00001 -0.00001 1.19449 D24 2.58992 0.00000 -0.00007 0.00010 0.00003 2.58994 D25 -0.27716 0.00000 -0.00001 -0.00002 -0.00003 -0.27719 D26 -1.96433 0.00000 -0.00006 0.00008 0.00002 -1.96431 D27 -3.13330 0.00000 -0.00002 0.00003 0.00001 -3.13329 D28 0.01139 0.00000 -0.00002 0.00005 0.00003 0.01142 D29 0.02710 0.00000 0.00002 -0.00004 -0.00003 0.02707 D30 -3.11140 0.00000 0.00002 -0.00003 -0.00001 -3.11141 D31 0.51176 0.00000 0.00003 -0.00008 -0.00005 0.51171 D32 -2.78788 0.00000 0.00008 -0.00015 -0.00007 -2.78795 D33 -2.91559 0.00000 -0.00003 0.00004 0.00000 -2.91559 D34 0.06796 0.00000 0.00002 -0.00003 -0.00002 0.06794 D35 -1.15156 0.00000 0.00003 -0.00007 -0.00004 -1.15160 D36 1.83199 0.00000 0.00008 -0.00014 -0.00006 1.83193 D37 -1.19681 0.00000 0.00000 0.00000 0.00000 -1.19681 D38 0.89818 0.00000 0.00000 0.00001 0.00001 0.89819 D39 3.03651 0.00000 0.00000 0.00001 0.00001 3.03652 D40 -1.85587 0.00000 -0.00008 0.00005 -0.00003 -1.85590 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-5.116893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4025 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.335 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2289 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9039 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4886 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2075 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4609 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.331 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3023 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0392 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6505 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6185 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2091 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.9093 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2124 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4144 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5085 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0609 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1629 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1505 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4101 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,19) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0372 -DE/DX = 0.0 ! ! A28 A(5,16,17) 119.2185 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.6237 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8726 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5973 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9165 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3864 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2385 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2759 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0559 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0184 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6438 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.0697 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.1187 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1678 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.1797 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.7949 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.1128 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9127 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.4221 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 179.6608 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.2677 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -0.029 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.621 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.1074 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 68.4398 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3913 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.8803 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) -112.548 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5249 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 0.6524 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5528 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -178.2699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3218 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7336 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0509 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8937 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -65.9793 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) 104.9653 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) -68.5723 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 51.462 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) 173.9793 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) -106.3333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519906 -0.372808 1.747636 2 6 0 -0.153063 0.824730 1.149376 3 6 0 1.103888 0.916490 0.377595 4 6 0 1.612016 -0.373852 -0.161732 5 6 0 0.731793 -1.551428 0.071118 6 6 0 -0.069497 -1.595851 1.204210 7 1 0 1.367247 3.024166 0.594110 8 1 0 -1.254012 -0.384635 2.555929 9 1 0 -0.570638 1.765405 1.513521 10 6 0 1.728591 2.089236 0.193871 11 6 0 2.782751 -0.511475 -0.798673 12 1 0 0.936719 -2.450868 -0.512376 13 1 0 -0.463290 -2.536168 1.576912 14 1 0 3.139225 -1.452451 -1.193245 15 8 0 -2.707051 0.489017 -0.349259 16 8 0 -0.600443 -0.836117 -1.150339 17 16 0 -1.345896 0.374618 -0.771329 18 1 0 3.469597 0.306003 -0.968708 19 1 0 2.649738 2.196566 -0.358269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388016 0.000000 3 C 2.485158 1.477833 0.000000 4 C 2.861955 2.504218 1.487968 0.000000 5 C 2.401376 2.755310 2.514557 1.488522 0.000000 6 C 1.412096 2.422644 2.893437 2.487281 1.388501 7 H 4.053567 2.730784 2.135073 3.489661 4.649020 8 H 1.091966 2.157092 3.463778 3.949674 3.388084 9 H 2.151589 1.091714 2.194316 3.485236 3.844246 10 C 3.678530 2.460200 1.341396 2.491353 3.776653 11 C 4.172585 3.768201 2.498253 1.339870 2.458550 12 H 3.398198 3.831265 3.486989 2.212007 1.091537 13 H 2.170824 3.402156 3.976839 3.464880 2.159942 14 H 4.817017 4.638166 3.496000 2.135359 2.721055 15 O 3.150129 2.980179 3.903115 4.408407 4.020669 16 O 2.935882 2.871803 2.882873 2.466984 1.943831 17 S 2.754286 2.305332 2.759545 3.111440 2.955699 18 H 4.873955 4.228359 2.789588 2.136356 3.467976 19 H 4.591641 3.465634 2.137696 2.778946 4.232061 6 7 8 9 10 6 C 0.000000 7 H 4.876578 0.000000 8 H 2.167318 4.726485 0.000000 9 H 3.412456 2.487005 2.485214 0.000000 10 C 4.223004 1.079285 4.538202 2.670729 0.000000 11 C 3.650031 4.055152 5.250229 4.666437 2.976590 12 H 2.165685 5.602291 4.299200 4.914605 4.662445 13 H 1.085438 5.935830 2.492550 4.303379 5.302028 14 H 4.008022 5.135625 5.873420 5.607518 4.056787 15 O 3.703597 4.890483 3.363734 3.108597 4.746642 16 O 2.530414 4.670834 3.790437 3.723568 3.973536 17 S 3.068337 4.030592 3.414023 2.784933 3.650205 18 H 4.567691 3.775008 5.934014 4.961331 2.750020 19 H 4.921179 1.799092 5.513114 3.749709 1.079301 11 12 13 14 15 11 C 0.000000 12 H 2.692777 0.000000 13 H 4.503284 2.516431 0.000000 14 H 1.080832 2.512260 4.671865 0.000000 15 O 5.598293 4.684719 4.230407 6.217761 0.000000 16 O 3.416880 2.318897 3.216656 3.790359 2.614480 17 S 4.222752 3.641532 3.842642 4.861327 1.429676 18 H 1.081175 3.771478 5.479572 1.803254 6.210329 19 H 2.746840 4.955485 5.986204 3.775196 5.622366 16 17 18 19 16 O 0.000000 17 S 1.471471 0.000000 18 H 4.231153 4.820024 0.000000 19 H 4.515332 4.410805 2.149193 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 -0.571949 -0.375482 1.729793 2 6 0 -0.205105 0.822056 1.131532 3 6 0 1.051846 0.913815 0.359751 4 6 0 1.559974 -0.376527 -0.179576 5 6 0 0.679750 -1.554102 0.053275 6 6 0 -0.121540 -1.598525 1.186366 7 1 0 1.315205 3.021491 0.576266 8 1 0 -1.306055 -0.387309 2.538086 9 1 0 -0.622680 1.762731 1.495677 10 6 0 1.676550 2.086560 0.176028 11 6 0 2.730708 -0.514150 -0.816516 12 1 0 0.884675 -2.453543 -0.530220 13 1 0 -0.515333 -2.538842 1.559068 14 1 0 3.087181 -1.455127 -1.211089 15 8 0 -2.759093 0.486344 -0.367103 16 8 0 -0.652486 -0.838792 -1.168182 17 16 0 -1.397938 0.371944 -0.789172 18 1 0 3.417554 0.303327 -0.986551 19 1 0 2.597696 2.193891 -0.376113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587307 0.9422119 0.8590165 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47360 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02437 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16935 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07010 -1.01843 -0.99498 1 1 C 1S 0.13039 -0.26547 -0.16751 0.38709 -0.13409 2 1PX 0.01133 -0.06621 -0.03453 0.02426 -0.00242 3 1PY 0.01378 0.00095 -0.01110 -0.04454 -0.13034 4 1PZ -0.05631 0.08339 0.03588 -0.05444 0.00744 5 2 C 1S 0.14392 -0.26341 -0.17430 0.14107 -0.34808 6 1PX -0.01457 -0.06247 -0.03114 -0.09307 -0.05650 7 1PY -0.04759 0.08562 0.03552 -0.13502 -0.03347 8 1PZ -0.03494 0.02213 -0.00338 0.08530 0.01380 9 3 C 1S 0.09583 -0.31217 -0.20575 -0.29255 -0.33515 10 1PX -0.03570 0.02283 -0.00692 -0.14014 0.05900 11 1PY -0.02631 0.06633 0.01799 -0.06306 -0.17930 12 1PZ 0.00353 -0.00080 -0.00965 0.08624 -0.06566 13 4 C 1S 0.07712 -0.33122 -0.20279 -0.31856 0.28879 14 1PX -0.03657 0.05967 -0.00518 -0.13758 0.07031 15 1PY 0.00483 -0.00400 -0.01203 -0.08998 -0.19273 16 1PZ 0.01453 -0.03318 -0.02214 0.06775 -0.07196 17 5 C 1S 0.08919 -0.31020 -0.14163 0.10937 0.37108 18 1PX -0.02672 0.01370 -0.03188 -0.12449 0.05112 19 1PY 0.03925 -0.09046 -0.02807 -0.04167 0.01022 20 1PZ 0.01719 -0.04568 -0.04841 0.11698 -0.00385 21 6 C 1S 0.10116 -0.27313 -0.14407 0.35314 0.16289 22 1PX -0.00171 -0.03622 -0.02181 -0.02674 0.07561 23 1PY 0.04795 -0.09254 -0.04756 0.08847 -0.04918 24 1PZ -0.02355 0.05761 0.00840 0.00735 -0.09754 25 7 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 26 8 H 1S 0.03841 -0.07348 -0.05426 0.14774 -0.05683 27 9 H 1S 0.04675 -0.07390 -0.06400 0.03668 -0.16196 28 10 C 1S 0.02722 -0.13590 -0.11835 -0.31357 -0.33671 29 1PX -0.01405 0.03616 0.02341 0.02109 0.08535 30 1PY -0.01844 0.07561 0.05403 0.10385 0.07288 31 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 32 11 C 1S 0.01831 -0.14986 -0.12291 -0.34720 0.30610 33 1PX -0.01549 0.07822 0.04869 0.08863 -0.09072 34 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04504 35 1PZ 0.00750 -0.04284 -0.03232 -0.05186 0.03915 36 12 H 1S 0.02156 -0.09745 -0.04475 0.02228 0.17206 37 13 H 1S 0.02614 -0.07595 -0.04271 0.13015 0.06585 38 14 H 1S 0.00530 -0.04993 -0.04146 -0.11961 0.14042 39 15 O 1S 0.46278 0.40684 -0.38585 -0.02774 0.07628 40 1PX 0.25084 0.14051 -0.09902 -0.01002 0.00909 41 1PY -0.04853 -0.00709 -0.02094 0.00249 -0.00684 42 1PZ -0.07110 -0.05440 0.01867 0.01520 -0.01369 43 16 O 1S 0.38059 -0.21651 0.61721 -0.07578 0.03550 44 1PX -0.12132 -0.03934 -0.10595 0.01915 0.03749 45 1PY 0.16583 -0.03568 0.17024 -0.03686 -0.03338 46 1PZ 0.08648 -0.05816 0.03293 0.02404 0.02382 47 17 S 1S 0.60945 0.10606 0.10003 -0.04456 -0.02018 48 1PX -0.12722 -0.26907 0.26937 0.00179 -0.05260 49 1PY -0.16396 0.07777 -0.24165 0.01685 -0.02016 50 1PZ 0.06218 0.02621 -0.14676 0.04496 -0.02510 51 1D 0 -0.04559 -0.01298 -0.01207 0.00824 -0.00665 52 1D+1 -0.04295 -0.02579 0.00206 0.00743 -0.00661 53 1D-1 0.02213 -0.00053 0.02331 -0.00652 -0.00421 54 1D+2 0.03779 0.04198 -0.05627 -0.00151 0.00712 55 1D-2 -0.05144 0.00478 -0.04212 0.00734 -0.00320 56 18 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00720 -0.04805 -0.04422 -0.14005 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71956 1 1 C 1S 0.29103 0.27480 -0.05394 -0.15725 0.20195 2 1PX -0.03888 -0.05564 -0.02950 0.02267 -0.10864 3 1PY 0.18129 -0.22785 0.22441 -0.04578 0.08968 4 1PZ 0.02152 0.06791 -0.00056 -0.07955 0.08438 5 2 C 1S 0.27442 -0.24971 0.27640 0.03128 -0.13711 6 1PX -0.11087 -0.08295 -0.11750 -0.00701 -0.19287 7 1PY -0.09736 -0.06288 0.14266 0.07561 -0.14518 8 1PZ 0.10495 0.08882 0.10141 -0.12669 0.12196 9 3 C 1S -0.13669 -0.13260 -0.22259 -0.01158 -0.20530 10 1PX -0.08550 0.19024 -0.12505 -0.08293 0.15204 11 1PY -0.14357 0.18822 0.25554 0.04220 -0.01519 12 1PZ 0.03765 -0.06499 0.12045 0.01198 -0.10742 13 4 C 1S 0.11433 -0.15253 -0.23519 -0.09448 0.19070 14 1PX 0.19105 0.21737 0.07342 0.05181 -0.08652 15 1PY 0.01448 0.05179 -0.27499 -0.00484 -0.16362 16 1PZ -0.09953 -0.09091 -0.11058 -0.01141 -0.00700 17 5 C 1S -0.33717 -0.19082 0.25700 0.01063 0.12451 18 1PX 0.09980 -0.10036 0.00882 -0.02735 0.19030 19 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11418 20 1PZ -0.08856 0.09586 -0.09864 0.12708 -0.14081 21 6 C 1S -0.25404 0.31613 -0.10320 0.12713 -0.23288 22 1PX -0.10200 -0.13685 0.08782 0.03482 0.00723 23 1PY 0.12114 0.02042 -0.09790 -0.09382 0.15080 24 1PZ 0.15133 0.15802 -0.14986 -0.04461 0.01535 25 7 H 1S -0.14102 0.15068 0.19035 -0.00353 0.15957 26 8 H 1S 0.15103 0.17473 -0.01381 -0.11606 0.17400 27 9 H 1S 0.11843 -0.10620 0.24489 0.03030 -0.06848 28 10 C 1S -0.31827 0.32232 0.18886 -0.03280 0.23914 29 1PX 0.02456 0.07424 -0.01266 -0.03136 0.14368 30 1PY 0.02426 0.04530 0.17896 0.01055 0.16594 31 1PZ -0.00798 -0.03196 0.03870 0.00529 -0.06509 32 11 C 1S 0.36801 0.26028 0.17628 0.10776 -0.22134 33 1PX -0.01916 0.08249 0.11020 0.07724 -0.20028 34 1PY 0.00186 0.03997 -0.12433 -0.01263 -0.03574 35 1PZ 0.01034 -0.03104 -0.08884 -0.03646 0.08852 36 12 H 1S -0.14886 -0.08232 0.24117 -0.00356 0.06488 37 13 H 1S -0.12288 0.19089 -0.04571 0.08853 -0.18387 38 14 H 1S 0.16219 0.12233 0.18648 0.08054 -0.14874 39 15 O 1S -0.07642 0.00481 0.03302 -0.46376 -0.18792 40 1PX 0.00414 -0.01110 -0.01152 0.22395 0.10924 41 1PY 0.00240 -0.01337 0.00990 -0.00808 -0.01132 42 1PZ 0.01257 -0.01123 0.02395 -0.05707 -0.02904 43 16 O 1S -0.03824 0.04946 0.10112 -0.46684 -0.17056 44 1PX -0.03848 -0.07464 0.06047 -0.15649 -0.00895 45 1PY 0.04797 0.00618 -0.09044 0.24146 0.09265 46 1PZ -0.03251 -0.03576 0.01852 0.06521 0.03338 47 17 S 1S 0.03617 -0.02963 -0.05055 0.48306 0.18337 48 1PX 0.03569 -0.03716 -0.00156 0.07593 0.00604 49 1PY 0.00525 -0.05082 0.02050 0.04412 0.00633 50 1PZ 0.02391 -0.05014 0.04846 0.00852 -0.00186 51 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 52 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 53 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 54 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 55 1D-2 0.00058 -0.00460 0.00453 0.00297 -0.00176 56 18 H 1S 0.15699 0.17645 0.08389 0.07624 -0.19598 57 19 H 1S -0.12579 0.20264 0.08857 -0.02814 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 1 1 C 1S -0.03603 0.01086 -0.17096 -0.06868 0.00834 2 1PX 0.21685 -0.13286 0.10673 -0.15194 0.15639 3 1PY 0.05257 0.25678 0.10026 -0.18450 -0.02354 4 1PZ -0.29296 0.01505 -0.11508 -0.09947 -0.09049 5 2 C 1S -0.02102 0.01769 0.19870 -0.00594 0.02201 6 1PX 0.04025 -0.23084 -0.13730 -0.13694 0.08569 7 1PY -0.28381 -0.08684 0.15135 0.12913 -0.05503 8 1PZ -0.06883 0.11500 0.11206 -0.24812 0.05030 9 3 C 1S -0.09974 0.02624 -0.20386 -0.05279 -0.00964 10 1PX -0.05173 0.22609 -0.00378 -0.13465 0.01233 11 1PY -0.13610 -0.09894 -0.15460 -0.00288 -0.00263 12 1PZ 0.01243 -0.17699 0.01710 -0.14165 0.10037 13 4 C 1S -0.10336 -0.06984 0.18696 0.04996 0.00996 14 1PX -0.12876 0.01821 0.19209 -0.06235 0.10215 15 1PY 0.02651 0.31614 0.04829 0.01715 0.00396 16 1PZ 0.08540 0.01137 -0.01162 -0.18027 -0.00388 17 5 C 1S -0.01957 0.09423 -0.12941 -0.10204 -0.04281 18 1PX -0.13305 -0.20463 -0.04222 -0.13320 -0.05144 19 1PY 0.20438 -0.23607 0.06854 0.13837 -0.00175 20 1PZ 0.13771 -0.01698 0.23054 -0.21471 -0.02405 21 6 C 1S -0.05227 -0.06455 0.17651 0.04282 0.02841 22 1PX 0.12416 0.04559 0.05911 -0.27178 0.00262 23 1PY 0.30010 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.85487 37 13 H 1S 0.00000 0.82743 38 14 H 1S 0.00000 0.00000 0.84181 39 15 O 1S 0.00000 0.00000 0.00000 1.87575 40 1PX 0.00000 0.00000 0.00000 0.00000 1.44273 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.66678 42 1PZ 0.00000 1.64340 43 16 O 1S 0.00000 0.00000 1.88900 44 1PX 0.00000 0.00000 0.00000 1.56522 45 1PY 0.00000 0.00000 0.00000 0.00000 1.57737 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.59256 47 17 S 1S 0.00000 1.87623 48 1PX 0.00000 0.00000 0.78381 49 1PY 0.00000 0.00000 0.00000 0.86206 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.82467 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.05997 52 1D+1 0.00000 0.09230 53 1D-1 0.00000 0.00000 0.03758 54 1D+2 0.00000 0.00000 0.00000 0.10778 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.16577 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 0.83967 57 19 H 1S 0.00000 0.83811 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96951 3 1PY 0.95411 4 1PZ 0.96206 5 2 C 1S 1.12158 6 1PX 1.06005 7 1PY 1.07335 8 1PZ 1.09463 9 3 C 1S 1.08531 10 1PX 0.93230 11 1PY 0.94338 12 1PZ 0.93960 13 4 C 1S 1.10002 14 1PX 0.96570 15 1PY 0.96930 16 1PZ 0.97306 17 5 C 1S 1.12799 18 1PX 0.85594 19 1PY 0.99629 20 1PZ 0.89699 21 6 C 1S 1.10464 22 1PX 1.12403 23 1PY 1.06629 24 1PZ 1.05875 25 7 H 1S 0.83867 26 8 H 1S 0.85344 27 9 H 1S 0.82860 28 10 C 1S 1.12079 29 1PX 1.11311 30 1PY 1.06567 31 1PZ 1.10120 32 11 C 1S 1.12360 33 1PX 1.03872 34 1PY 1.14753 35 1PZ 1.01775 36 12 H 1S 0.85487 37 13 H 1S 0.82743 38 14 H 1S 0.84181 39 15 O 1S 1.87575 40 1PX 1.44273 41 1PY 1.66678 42 1PZ 1.64340 43 16 O 1S 1.88900 44 1PX 1.56522 45 1PY 1.57737 46 1PZ 1.59256 47 17 S 1S 1.87623 48 1PX 0.78381 49 1PY 0.86206 50 1PZ 0.82467 51 1D 0 0.05997 52 1D+1 0.09230 53 1D-1 0.03758 54 1D+2 0.10778 55 1D-2 0.16577 56 18 H 1S 0.83967 57 19 H 1S 0.83811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349611 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008068 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877214 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828596 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400769 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827427 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628653 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624145 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.838106 Mulliken charges: 1 1 C 0.003112 2 C -0.349611 3 C 0.099417 4 C -0.008068 5 C 0.122786 6 C -0.353719 7 H 0.161325 8 H 0.146562 9 H 0.171404 10 C -0.400769 11 C -0.327593 12 H 0.145135 13 H 0.172573 14 H 0.158193 15 O -0.628653 16 O -0.624145 17 S 1.189830 18 H 0.160328 19 H 0.161894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149673 2 C -0.178207 3 C 0.099417 4 C -0.008068 5 C 0.267921 6 C -0.181145 10 C -0.077549 11 C -0.009073 15 O -0.628653 16 O -0.624145 17 S 1.189830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4721 Y= 0.3390 Z= 0.0810 Tot= 2.4965 N-N= 3.477610408026D+02 E-N=-6.237499538197D+02 KE=-3.449007016919D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.927983 2 O -1.109355 -1.039646 3 O -1.070099 -0.910601 4 O -1.018428 -1.022807 5 O -0.994982 -1.003382 6 O -0.902393 -0.909156 7 O -0.850845 -0.862409 8 O -0.774915 -0.775783 9 O -0.749823 -0.639422 10 O -0.719563 -0.713618 11 O -0.636346 -0.628315 12 O -0.612118 -0.580063 13 O -0.603496 -0.608317 14 O -0.586150 -0.493916 15 O -0.547639 -0.401839 16 O -0.543854 -0.468365 17 O -0.528222 -0.520677 18 O -0.521178 -0.435062 19 O -0.514931 -0.520589 20 O -0.494116 -0.478182 21 O -0.473595 -0.384979 22 O -0.457182 -0.441298 23 O -0.444284 -0.383637 24 O -0.437593 -0.394324 25 O -0.426629 -0.333400 26 O -0.405883 -0.387282 27 O -0.375555 -0.363658 28 O -0.350533 -0.278864 29 O -0.314146 -0.337463 30 V -0.032861 -0.297206 31 V -0.015027 -0.161465 32 V 0.014974 -0.156370 33 V 0.024366 -0.268657 34 V 0.047542 -0.207694 35 V 0.079108 -0.202463 36 V 0.097068 -0.080002 37 V 0.130788 -0.220405 38 V 0.134653 -0.223535 39 V 0.148249 -0.239205 40 V 0.163246 -0.183422 41 V 0.169346 -0.213329 42 V 0.184627 -0.243085 43 V 0.193213 -0.210256 44 V 0.202728 -0.185524 45 V 0.207505 -0.241314 46 V 0.209047 -0.240928 47 V 0.211136 -0.227798 48 V 0.215975 -0.239455 49 V 0.219404 -0.240648 50 V 0.221918 -0.234874 51 V 0.226234 -0.247092 52 V 0.233682 -0.249046 53 V 0.269969 -0.070471 54 V 0.280103 -0.125985 55 V 0.285787 -0.105891 56 V 0.291395 -0.109248 57 V 0.322461 -0.042690 Total kinetic energy from orbitals=-3.449007016919D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5199061048,-0.3728077 976,1.7476364377|C,-0.1530627048,0.8247302537,1.14937592|C,1.103887747 ,0.9164895177,0.3775947904|C,1.6120164418,-0.3738515563,-0.1617324281| C,0.7317928217,-1.5514277527,0.0711184527|C,-0.0694968064,-1.595850709 2,1.204209575|H,1.3672465313,3.0241663087,0.5941097395|H,-1.2540121867 ,-0.3846354342,2.5559292372|H,-0.570637594,1.7654048747,1.5135210542|C ,1.7285913522,2.089235551,0.1938711789|C,2.7827511544,-0.5114749043,-0 .7986725254|H,0.9367188586,-2.4508682208,-0.5123760583|H,-0.4632898429 ,-2.5361676071,1.5769119337|H,3.139224514,-1.452451262,-1.1932449412|O ,-2.7070510991,0.4890172098,-0.3492589455|O,-0.600443158,-0.836117451, -1.1503387246|S,-1.345895613,0.3746177528,-0.7713287164|H,3.4695967669 ,0.3060027154,-0.9687076099|H,2.6497381916,2.1965658713,-0.3582693499| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=3.538e-009|RMSF= 8.217e-006|Dipole=0.9725842,0.133381,0.0318525|PG=C01 [X(C8H8O2S1)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:03:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5199061048,-0.3728077976,1.7476364377 C,0,-0.1530627048,0.8247302537,1.14937592 C,0,1.103887747,0.9164895177,0.3775947904 C,0,1.6120164418,-0.3738515563,-0.1617324281 C,0,0.7317928217,-1.5514277527,0.0711184527 C,0,-0.0694968064,-1.5958507092,1.204209575 H,0,1.3672465313,3.0241663087,0.5941097395 H,0,-1.2540121867,-0.3846354342,2.5559292372 H,0,-0.570637594,1.7654048747,1.5135210542 C,0,1.7285913522,2.089235551,0.1938711789 C,0,2.7827511544,-0.5114749043,-0.7986725254 H,0,0.9367188586,-2.4508682208,-0.5123760583 H,0,-0.4632898429,-2.5361676071,1.5769119337 H,0,3.139224514,-1.452451262,-1.1932449412 O,0,-2.7070510991,0.4890172098,-0.3492589455 O,0,-0.600443158,-0.836117451,-1.1503387246 S,0,-1.345895613,0.3746177528,-0.7713287164 H,0,3.4695967669,0.3060027154,-0.9687076099 H,0,2.6497381916,2.1965658713,-0.3582693499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9438 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8076 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4025 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.335 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2289 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9039 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4886 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2075 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4609 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.331 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3023 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0392 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6505 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6185 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2091 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 90.9093 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2124 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 97.4144 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5085 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0609 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1629 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1505 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4101 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.6748 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 119.2185 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.6237 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.8726 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.5973 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 160.9165 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 2.3864 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2385 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.2759 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.0559 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.0184 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.6438 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.0697 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -177.1187 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.1678 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.1797 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.7949 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.1128 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.9127 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.4221 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 179.6608 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.2677 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -0.029 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.621 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 165.1074 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 68.4398 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 148.3913 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -15.8803 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) -112.548 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5249 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 0.6524 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.5528 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -178.2699 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3218 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -159.7336 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.0509 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.8937 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -65.9793 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) 104.9653 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) -68.5723 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) 51.462 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) 173.9793 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) -106.3333 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 -0.519906 -0.372808 1.747636 2 6 0 -0.153063 0.824730 1.149376 3 6 0 1.103888 0.916490 0.377595 4 6 0 1.612016 -0.373852 -0.161732 5 6 0 0.731793 -1.551428 0.071118 6 6 0 -0.069497 -1.595851 1.204210 7 1 0 1.367247 3.024166 0.594110 8 1 0 -1.254012 -0.384635 2.555929 9 1 0 -0.570638 1.765405 1.513521 10 6 0 1.728591 2.089236 0.193871 11 6 0 2.782751 -0.511475 -0.798673 12 1 0 0.936719 -2.450868 -0.512376 13 1 0 -0.463290 -2.536168 1.576912 14 1 0 3.139225 -1.452451 -1.193245 15 8 0 -2.707051 0.489017 -0.349259 16 8 0 -0.600443 -0.836117 -1.150339 17 16 0 -1.345896 0.374618 -0.771329 18 1 0 3.469597 0.306003 -0.968708 19 1 0 2.649738 2.196566 -0.358269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388016 0.000000 3 C 2.485158 1.477833 0.000000 4 C 2.861955 2.504218 1.487968 0.000000 5 C 2.401376 2.755310 2.514557 1.488522 0.000000 6 C 1.412096 2.422644 2.893437 2.487281 1.388501 7 H 4.053567 2.730784 2.135073 3.489661 4.649020 8 H 1.091966 2.157092 3.463778 3.949674 3.388084 9 H 2.151589 1.091714 2.194316 3.485236 3.844246 10 C 3.678530 2.460200 1.341396 2.491353 3.776653 11 C 4.172585 3.768201 2.498253 1.339870 2.458550 12 H 3.398198 3.831265 3.486989 2.212007 1.091537 13 H 2.170824 3.402156 3.976839 3.464880 2.159942 14 H 4.817017 4.638166 3.496000 2.135359 2.721055 15 O 3.150129 2.980179 3.903115 4.408407 4.020669 16 O 2.935882 2.871803 2.882873 2.466984 1.943831 17 S 2.754286 2.305332 2.759545 3.111440 2.955699 18 H 4.873955 4.228359 2.789588 2.136356 3.467976 19 H 4.591641 3.465634 2.137696 2.778946 4.232061 6 7 8 9 10 6 C 0.000000 7 H 4.876578 0.000000 8 H 2.167318 4.726485 0.000000 9 H 3.412456 2.487005 2.485214 0.000000 10 C 4.223004 1.079285 4.538202 2.670729 0.000000 11 C 3.650031 4.055152 5.250229 4.666437 2.976590 12 H 2.165685 5.602291 4.299200 4.914605 4.662445 13 H 1.085438 5.935830 2.492550 4.303379 5.302028 14 H 4.008022 5.135625 5.873420 5.607518 4.056787 15 O 3.703597 4.890483 3.363734 3.108597 4.746642 16 O 2.530414 4.670834 3.790437 3.723568 3.973536 17 S 3.068337 4.030592 3.414023 2.784933 3.650205 18 H 4.567691 3.775008 5.934014 4.961331 2.750020 19 H 4.921179 1.799092 5.513114 3.749709 1.079301 11 12 13 14 15 11 C 0.000000 12 H 2.692777 0.000000 13 H 4.503284 2.516431 0.000000 14 H 1.080832 2.512260 4.671865 0.000000 15 O 5.598293 4.684719 4.230407 6.217761 0.000000 16 O 3.416880 2.318897 3.216656 3.790359 2.614480 17 S 4.222752 3.641532 3.842642 4.861327 1.429676 18 H 1.081175 3.771478 5.479572 1.803254 6.210329 19 H 2.746840 4.955485 5.986204 3.775196 5.622366 16 17 18 19 16 O 0.000000 17 S 1.471471 0.000000 18 H 4.231153 4.820024 0.000000 19 H 4.515332 4.410805 2.149193 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 -0.571949 -0.375482 1.729793 2 6 0 -0.205105 0.822056 1.131532 3 6 0 1.051846 0.913815 0.359751 4 6 0 1.559974 -0.376527 -0.179576 5 6 0 0.679750 -1.554102 0.053275 6 6 0 -0.121540 -1.598525 1.186366 7 1 0 1.315205 3.021491 0.576266 8 1 0 -1.306055 -0.387309 2.538086 9 1 0 -0.622680 1.762731 1.495677 10 6 0 1.676550 2.086560 0.176028 11 6 0 2.730708 -0.514150 -0.816516 12 1 0 0.884675 -2.453543 -0.530220 13 1 0 -0.515333 -2.538842 1.559068 14 1 0 3.087181 -1.455127 -1.211089 15 8 0 -2.759093 0.486344 -0.367103 16 8 0 -0.652486 -0.838792 -1.168182 17 16 0 -1.397938 0.371944 -0.789172 18 1 0 3.417554 0.303327 -0.986551 19 1 0 2.597696 2.193891 -0.376113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587307 0.9422119 0.8590165 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080826568384 -0.709558321798 3.268834627067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.387592241515 1.553460393920 2.138286092503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.987699933703 1.726859467739 0.679831123041 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 2.947923180535 -0.711532105608 -0.339349615890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.284540848518 -2.936828053626 0.100674778512 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 -0.229677130106 -3.020774762032 2.241906683272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.485377261031 5.709791210699 1.088985080394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.468086023197 -0.731908845402 4.796286653213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.176693819426 3.331078075306 2.826420668834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 3.168219413041 3.943027893863 0.332643813051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.160291073540 -0.971603292782 -1.542991962986 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671794359617 -4.636524342380 -1.001970047279 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 -0.973838724602 -4.797715924818 2.946212070391 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 5.833927493984 -2.749791134669 -2.288625768346 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.213931068325 0.919056317847 -0.693723376602 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 O16 Shell 16 SP 6 bf 43 - 46 -1.233019839176 -1.585086629839 -2.207544769520 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 S17 Shell 17 SPD 6 bf 47 - 55 -2.641720048768 0.702871802251 -1.491319652561 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 H18 Shell 18 S 6 bf 56 - 56 6.458241700342 0.573205088131 -1.864311705578 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 4.908934736556 4.145852215005 -0.710750573092 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 347.7610408026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\exo\ts_exo_final_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) = 0.644061089702E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47360 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02437 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16935 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07010 -1.01843 -0.99498 1 1 C 1S 0.13039 -0.26547 -0.16751 0.38709 -0.13409 2 1PX 0.01133 -0.06621 -0.03453 0.02426 -0.00242 3 1PY 0.01378 0.00095 -0.01110 -0.04454 -0.13034 4 1PZ -0.05631 0.08339 0.03588 -0.05444 0.00744 5 2 C 1S 0.14392 -0.26341 -0.17430 0.14107 -0.34808 6 1PX -0.01457 -0.06247 -0.03114 -0.09307 -0.05650 7 1PY -0.04759 0.08562 0.03552 -0.13502 -0.03347 8 1PZ -0.03494 0.02213 -0.00338 0.08530 0.01380 9 3 C 1S 0.09583 -0.31217 -0.20575 -0.29255 -0.33515 10 1PX -0.03570 0.02283 -0.00692 -0.14014 0.05900 11 1PY -0.02631 0.06633 0.01799 -0.06306 -0.17930 12 1PZ 0.00353 -0.00080 -0.00965 0.08624 -0.06566 13 4 C 1S 0.07712 -0.33122 -0.20279 -0.31856 0.28879 14 1PX -0.03657 0.05967 -0.00518 -0.13758 0.07031 15 1PY 0.00483 -0.00400 -0.01203 -0.08998 -0.19273 16 1PZ 0.01453 -0.03318 -0.02214 0.06775 -0.07196 17 5 C 1S 0.08919 -0.31020 -0.14163 0.10937 0.37108 18 1PX -0.02672 0.01370 -0.03188 -0.12449 0.05112 19 1PY 0.03925 -0.09046 -0.02807 -0.04167 0.01022 20 1PZ 0.01719 -0.04568 -0.04841 0.11698 -0.00385 21 6 C 1S 0.10116 -0.27313 -0.14407 0.35314 0.16289 22 1PX -0.00171 -0.03622 -0.02181 -0.02674 0.07561 23 1PY 0.04795 -0.09254 -0.04756 0.08847 -0.04918 24 1PZ -0.02355 0.05761 0.00840 0.00735 -0.09754 25 7 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 26 8 H 1S 0.03841 -0.07348 -0.05426 0.14774 -0.05683 27 9 H 1S 0.04675 -0.07390 -0.06400 0.03668 -0.16196 28 10 C 1S 0.02722 -0.13590 -0.11835 -0.31357 -0.33671 29 1PX -0.01405 0.03616 0.02341 0.02109 0.08535 30 1PY -0.01844 0.07561 0.05403 0.10385 0.07288 31 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 32 11 C 1S 0.01831 -0.14986 -0.12291 -0.34720 0.30610 33 1PX -0.01549 0.07822 0.04869 0.08863 -0.09072 34 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04504 35 1PZ 0.00750 -0.04284 -0.03232 -0.05186 0.03915 36 12 H 1S 0.02156 -0.09745 -0.04475 0.02228 0.17206 37 13 H 1S 0.02614 -0.07595 -0.04271 0.13015 0.06585 38 14 H 1S 0.00530 -0.04993 -0.04146 -0.11961 0.14042 39 15 O 1S 0.46278 0.40684 -0.38585 -0.02774 0.07628 40 1PX 0.25084 0.14051 -0.09902 -0.01002 0.00909 41 1PY -0.04853 -0.00709 -0.02094 0.00249 -0.00684 42 1PZ -0.07110 -0.05440 0.01867 0.01520 -0.01369 43 16 O 1S 0.38059 -0.21651 0.61721 -0.07578 0.03550 44 1PX -0.12132 -0.03934 -0.10595 0.01915 0.03749 45 1PY 0.16583 -0.03568 0.17024 -0.03686 -0.03338 46 1PZ 0.08648 -0.05816 0.03293 0.02404 0.02382 47 17 S 1S 0.60945 0.10606 0.10003 -0.04456 -0.02018 48 1PX -0.12722 -0.26907 0.26937 0.00179 -0.05260 49 1PY -0.16396 0.07777 -0.24165 0.01685 -0.02016 50 1PZ 0.06218 0.02621 -0.14676 0.04496 -0.02510 51 1D 0 -0.04559 -0.01298 -0.01207 0.00824 -0.00665 52 1D+1 -0.04295 -0.02579 0.00206 0.00743 -0.00661 53 1D-1 0.02213 -0.00053 0.02331 -0.00652 -0.00421 54 1D+2 0.03779 0.04198 -0.05627 -0.00151 0.00712 55 1D-2 -0.05144 0.00478 -0.04212 0.00734 -0.00320 56 18 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00720 -0.04805 -0.04422 -0.14005 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71956 1 1 C 1S 0.29103 0.27480 -0.05394 -0.15725 0.20195 2 1PX -0.03888 -0.05564 -0.02950 0.02267 -0.10864 3 1PY 0.18129 -0.22785 0.22441 -0.04578 0.08968 4 1PZ 0.02152 0.06791 -0.00056 -0.07955 0.08438 5 2 C 1S 0.27442 -0.24971 0.27640 0.03128 -0.13711 6 1PX -0.11087 -0.08295 -0.11750 -0.00701 -0.19287 7 1PY -0.09736 -0.06288 0.14266 0.07561 -0.14518 8 1PZ 0.10495 0.08882 0.10141 -0.12669 0.12196 9 3 C 1S -0.13669 -0.13260 -0.22259 -0.01158 -0.20530 10 1PX -0.08550 0.19024 -0.12505 -0.08293 0.15204 11 1PY -0.14357 0.18822 0.25554 0.04220 -0.01519 12 1PZ 0.03765 -0.06499 0.12045 0.01198 -0.10742 13 4 C 1S 0.11433 -0.15253 -0.23519 -0.09448 0.19070 14 1PX 0.19105 0.21737 0.07342 0.05181 -0.08652 15 1PY 0.01448 0.05179 -0.27499 -0.00484 -0.16362 16 1PZ -0.09953 -0.09091 -0.11058 -0.01141 -0.00700 17 5 C 1S -0.33717 -0.19082 0.25700 0.01063 0.12451 18 1PX 0.09980 -0.10036 0.00882 -0.02735 0.19030 19 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11418 20 1PZ -0.08856 0.09586 -0.09864 0.12708 -0.14081 21 6 C 1S -0.25404 0.31613 -0.10320 0.12713 -0.23288 22 1PX -0.10200 -0.13685 0.08782 0.03482 0.00723 23 1PY 0.12114 0.02042 -0.09790 -0.09382 0.15080 24 1PZ 0.15133 0.15802 -0.14986 -0.04461 0.01535 25 7 H 1S -0.14102 0.15068 0.19035 -0.00353 0.15957 26 8 H 1S 0.15103 0.17473 -0.01381 -0.11606 0.17400 27 9 H 1S 0.11843 -0.10620 0.24489 0.03030 -0.06848 28 10 C 1S -0.31827 0.32232 0.18886 -0.03280 0.23914 29 1PX 0.02456 0.07424 -0.01266 -0.03136 0.14368 30 1PY 0.02426 0.04530 0.17896 0.01055 0.16594 31 1PZ -0.00798 -0.03196 0.03870 0.00529 -0.06509 32 11 C 1S 0.36801 0.26028 0.17628 0.10776 -0.22134 33 1PX -0.01916 0.08249 0.11020 0.07724 -0.20028 34 1PY 0.00186 0.03997 -0.12433 -0.01263 -0.03574 35 1PZ 0.01034 -0.03104 -0.08884 -0.03646 0.08852 36 12 H 1S -0.14886 -0.08232 0.24117 -0.00356 0.06488 37 13 H 1S -0.12288 0.19089 -0.04571 0.08853 -0.18387 38 14 H 1S 0.16219 0.12233 0.18648 0.08054 -0.14874 39 15 O 1S -0.07642 0.00481 0.03302 -0.46376 -0.18792 40 1PX 0.00414 -0.01110 -0.01152 0.22395 0.10924 41 1PY 0.00240 -0.01337 0.00990 -0.00808 -0.01132 42 1PZ 0.01257 -0.01123 0.02395 -0.05707 -0.02904 43 16 O 1S -0.03824 0.04946 0.10112 -0.46684 -0.17056 44 1PX -0.03848 -0.07464 0.06047 -0.15649 -0.00895 45 1PY 0.04797 0.00618 -0.09044 0.24146 0.09265 46 1PZ -0.03251 -0.03576 0.01852 0.06521 0.03338 47 17 S 1S 0.03617 -0.02963 -0.05055 0.48306 0.18337 48 1PX 0.03569 -0.03716 -0.00156 0.07593 0.00604 49 1PY 0.00525 -0.05082 0.02050 0.04412 0.00633 50 1PZ 0.02391 -0.05014 0.04846 0.00852 -0.00186 51 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 52 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 53 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 54 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 55 1D-2 0.00058 -0.00460 0.00453 0.00297 -0.00176 56 18 H 1S 0.15699 0.17645 0.08389 0.07624 -0.19598 57 19 H 1S -0.12579 0.20264 0.08857 -0.02814 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 1 1 C 1S -0.03603 0.01086 -0.17096 -0.06868 0.00834 2 1PX 0.21685 -0.13286 0.10673 -0.15194 0.15639 3 1PY 0.05257 0.25678 0.10026 -0.18450 -0.02354 4 1PZ -0.29296 0.01505 -0.11508 -0.09947 -0.09049 5 2 C 1S -0.02102 0.01769 0.19870 -0.00594 0.02201 6 1PX 0.04025 -0.23084 -0.13730 -0.13694 0.08569 7 1PY -0.28381 -0.08684 0.15135 0.12913 -0.05503 8 1PZ -0.06883 0.11500 0.11206 -0.24812 0.05030 9 3 C 1S -0.09974 0.02624 -0.20386 -0.05279 -0.00964 10 1PX -0.05173 0.22609 -0.00378 -0.13465 0.01233 11 1PY -0.13610 -0.09894 -0.15460 -0.00288 -0.00263 12 1PZ 0.01243 -0.17699 0.01710 -0.14165 0.10037 13 4 C 1S -0.10336 -0.06984 0.18696 0.04996 0.00996 14 1PX -0.12876 0.01821 0.19209 -0.06235 0.10215 15 1PY 0.02651 0.31614 0.04829 0.01715 0.00396 16 1PZ 0.08540 0.01137 -0.01162 -0.18027 -0.00388 17 5 C 1S -0.01957 0.09423 -0.12941 -0.10204 -0.04281 18 1PX -0.13305 -0.20463 -0.04222 -0.13320 -0.05144 19 1PY 0.20438 -0.23607 0.06854 0.13837 -0.00175 20 1PZ 0.13771 -0.01698 0.23054 -0.21471 -0.02405 21 6 C 1S -0.05227 -0.06455 0.17651 0.04282 0.02841 22 1PX 0.12416 0.04559 0.05911 -0.27178 0.00262 23 1PY 0.30010 -0.15700 -0.19112 -0.01471 0.09593 24 1PZ -0.18096 -0.22289 -0.01395 0.05128 0.02320 25 7 H 1S 0.09571 -0.22939 0.12376 0.06456 0.03880 26 8 H 1S -0.25732 0.07056 -0.19350 -0.01349 -0.12124 27 9 H 1S -0.18851 0.03504 0.24721 0.05808 -0.03002 28 10 C 1S 0.09136 -0.04691 0.03385 0.00578 -0.00102 29 1PX 0.17097 0.19053 0.18129 -0.03862 -0.00429 30 1PY 0.19106 -0.22786 0.26198 0.11635 0.03617 31 1PZ -0.06953 -0.16656 -0.04588 -0.06555 0.06926 32 11 C 1S 0.08661 -0.01818 -0.04831 0.00247 0.00423 33 1PX 0.24744 0.10947 -0.25777 -0.10770 -0.06984 34 1PY 0.03873 0.31743 0.16766 0.01320 0.04041 35 1PZ -0.11410 -0.00908 0.20692 -0.04931 0.07078 36 12 H 1S -0.18364 0.15484 -0.20185 -0.06595 -0.01286 37 13 H 1S -0.25814 -0.00499 0.17977 0.10779 -0.03722 38 14 H 1S 0.09853 -0.15645 -0.23344 -0.02045 -0.05789 39 15 O 1S 0.05701 -0.07675 0.07428 -0.02914 -0.33210 40 1PX -0.03921 0.09265 -0.09429 0.14368 0.45358 41 1PY -0.01045 -0.00733 -0.00009 0.10519 0.06836 42 1PZ 0.05968 0.04833 0.02194 0.25007 -0.28077 43 16 O 1S -0.02229 0.02096 0.01652 0.08212 0.25928 44 1PX 0.04839 0.04876 -0.10778 0.35962 0.10658 45 1PY 0.00074 -0.11711 0.04664 -0.12867 -0.44955 46 1PZ 0.12382 0.10710 -0.06734 0.28551 -0.21363 47 17 S 1S -0.04478 0.02686 -0.06438 0.04708 0.02767 48 1PX 0.04500 -0.01623 0.01315 0.13919 -0.32966 49 1PY -0.02533 0.01392 -0.03442 0.16469 0.18644 50 1PZ 0.08929 0.11874 -0.03183 0.37496 -0.03918 51 1D 0 -0.00047 0.00586 0.00421 0.01050 -0.00124 52 1D+1 0.00697 0.00233 -0.00041 -0.00456 -0.00197 53 1D-1 -0.01288 -0.01428 0.01518 -0.03003 -0.01066 54 1D+2 0.00107 0.00135 -0.01899 0.02439 0.05893 55 1D-2 -0.00368 0.00881 -0.00337 -0.00580 0.03258 56 18 H 1S 0.18337 0.20042 -0.06818 -0.03351 -0.01859 57 19 H 1S 0.18205 0.12999 0.15265 0.01089 -0.02436 16 17 18 19 20 O O O O O Eigenvalues -- -0.54385 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S 0.01961 -0.02958 0.03582 0.06211 0.00075 2 1PX 0.05713 -0.10390 0.16383 -0.04354 -0.13685 3 1PY 0.02881 -0.10249 0.04089 -0.09805 0.33609 4 1PZ -0.18675 0.13973 -0.23068 0.07264 0.11168 5 2 C 1S -0.03437 -0.06152 0.02821 -0.07226 -0.08707 6 1PX -0.07733 -0.21597 -0.10961 0.07351 -0.03748 7 1PY -0.09730 0.37090 -0.15703 0.03654 -0.28047 8 1PZ 0.03849 0.14276 0.00403 -0.05823 0.05396 9 3 C 1S -0.01060 -0.04800 -0.03315 -0.04104 0.04611 10 1PX 0.12802 0.17909 0.06586 -0.10307 0.08193 11 1PY 0.27208 0.16225 0.21259 0.05908 -0.08451 12 1PZ 0.01762 -0.09127 -0.10240 0.04514 -0.01960 13 4 C 1S -0.02459 0.02876 -0.07791 -0.00649 0.04393 14 1PX 0.28655 -0.10852 0.15783 0.12173 0.02605 15 1PY -0.06488 -0.10042 -0.03855 0.05883 0.11788 16 1PZ -0.11767 0.08710 -0.18293 -0.08078 0.07490 17 5 C 1S -0.02772 0.05373 -0.02170 0.08925 -0.05843 18 1PX -0.11915 -0.07947 -0.02078 -0.07231 -0.14874 19 1PY -0.04978 0.35223 -0.11322 -0.08446 0.02905 20 1PZ 0.06487 0.27596 -0.00847 -0.00066 0.21466 21 6 C 1S 0.00163 0.04563 0.04400 -0.04628 -0.00805 22 1PX 0.01804 0.18592 0.02105 0.06422 0.13073 23 1PY 0.16147 0.18995 0.10883 0.18218 -0.31302 24 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0.00000 41 42 43 44 45 41 1PY 1.66678 42 1PZ 0.00000 1.64340 43 16 O 1S 0.00000 0.00000 1.88900 44 1PX 0.00000 0.00000 0.00000 1.56522 45 1PY 0.00000 0.00000 0.00000 0.00000 1.57737 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.59256 47 17 S 1S 0.00000 1.87623 48 1PX 0.00000 0.00000 0.78381 49 1PY 0.00000 0.00000 0.00000 0.86206 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.82467 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.05997 52 1D+1 0.00000 0.09230 53 1D-1 0.00000 0.00000 0.03758 54 1D+2 0.00000 0.00000 0.00000 0.10778 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.16577 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 0.83967 57 19 H 1S 0.00000 0.83811 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96951 3 1PY 0.95411 4 1PZ 0.96206 5 2 C 1S 1.12158 6 1PX 1.06005 7 1PY 1.07335 8 1PZ 1.09463 9 3 C 1S 1.08531 10 1PX 0.93230 11 1PY 0.94338 12 1PZ 0.93960 13 4 C 1S 1.10002 14 1PX 0.96570 15 1PY 0.96930 16 1PZ 0.97306 17 5 C 1S 1.12799 18 1PX 0.85594 19 1PY 0.99629 20 1PZ 0.89699 21 6 C 1S 1.10464 22 1PX 1.12403 23 1PY 1.06629 24 1PZ 1.05875 25 7 H 1S 0.83867 26 8 H 1S 0.85344 27 9 H 1S 0.82860 28 10 C 1S 1.12079 29 1PX 1.11311 30 1PY 1.06567 31 1PZ 1.10120 32 11 C 1S 1.12360 33 1PX 1.03872 34 1PY 1.14753 35 1PZ 1.01775 36 12 H 1S 0.85487 37 13 H 1S 0.82743 38 14 H 1S 0.84181 39 15 O 1S 1.87575 40 1PX 1.44273 41 1PY 1.66678 42 1PZ 1.64340 43 16 O 1S 1.88900 44 1PX 1.56522 45 1PY 1.57737 46 1PZ 1.59256 47 17 S 1S 1.87623 48 1PX 0.78381 49 1PY 0.86206 50 1PZ 0.82467 51 1D 0 0.05997 52 1D+1 0.09230 53 1D-1 0.03758 54 1D+2 0.10778 55 1D-2 0.16577 56 18 H 1S 0.83967 57 19 H 1S 0.83811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349611 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008068 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877214 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828596 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400769 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827427 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628653 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624145 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.838106 Mulliken charges: 1 1 C 0.003112 2 C -0.349611 3 C 0.099417 4 C -0.008068 5 C 0.122786 6 C -0.353719 7 H 0.161325 8 H 0.146562 9 H 0.171404 10 C -0.400769 11 C -0.327593 12 H 0.145135 13 H 0.172573 14 H 0.158193 15 O -0.628653 16 O -0.624145 17 S 1.189830 18 H 0.160328 19 H 0.161894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149673 2 C -0.178207 3 C 0.099417 4 C -0.008068 5 C 0.267921 6 C -0.181145 10 C -0.077549 11 C -0.009073 15 O -0.628653 16 O -0.624145 17 S 1.189830 APT charges: 1 1 C 0.309411 2 C -0.612245 3 C 0.219124 4 C -0.023534 5 C 0.338968 6 C -0.744443 7 H 0.218244 8 H 0.163258 9 H 0.185963 10 C -0.519289 11 C -0.397933 12 H 0.145225 13 H 0.217035 14 H 0.215835 15 O -0.761969 16 O -0.566533 17 S 1.275770 18 H 0.166708 19 H 0.170377 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472669 2 C -0.426282 3 C 0.219124 4 C -0.023534 5 C 0.484194 6 C -0.527408 10 C -0.130668 11 C -0.015389 15 O -0.761969 16 O -0.566533 17 S 1.275770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4721 Y= 0.3390 Z= 0.0810 Tot= 2.4965 N-N= 3.477610408026D+02 E-N=-6.237499538191D+02 KE=-3.449007016840D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.927983 2 O -1.109355 -1.039646 3 O -1.070099 -0.910601 4 O -1.018428 -1.022807 5 O -0.994982 -1.003382 6 O -0.902393 -0.909156 7 O -0.850845 -0.862409 8 O -0.774915 -0.775783 9 O -0.749823 -0.639422 10 O -0.719563 -0.713618 11 O -0.636346 -0.628315 12 O -0.612118 -0.580063 13 O -0.603496 -0.608317 14 O -0.586150 -0.493916 15 O -0.547639 -0.401839 16 O -0.543854 -0.468365 17 O -0.528222 -0.520677 18 O -0.521178 -0.435062 19 O -0.514931 -0.520589 20 O -0.494116 -0.478182 21 O -0.473595 -0.384979 22 O -0.457182 -0.441298 23 O -0.444284 -0.383637 24 O -0.437593 -0.394324 25 O -0.426629 -0.333400 26 O -0.405883 -0.387282 27 O -0.375555 -0.363658 28 O -0.350533 -0.278864 29 O -0.314146 -0.337463 30 V -0.032861 -0.297206 31 V -0.015027 -0.161465 32 V 0.014974 -0.156370 33 V 0.024366 -0.268657 34 V 0.047542 -0.207694 35 V 0.079108 -0.202463 36 V 0.097068 -0.080002 37 V 0.130788 -0.220405 38 V 0.134653 -0.223535 39 V 0.148249 -0.239205 40 V 0.163246 -0.183422 41 V 0.169346 -0.213329 42 V 0.184627 -0.243085 43 V 0.193213 -0.210256 44 V 0.202728 -0.185524 45 V 0.207505 -0.241314 46 V 0.209047 -0.240928 47 V 0.211136 -0.227798 48 V 0.215975 -0.239455 49 V 0.219404 -0.240648 50 V 0.221918 -0.234874 51 V 0.226234 -0.247092 52 V 0.233682 -0.249046 53 V 0.269969 -0.070471 54 V 0.280103 -0.125985 55 V 0.285787 -0.105891 56 V 0.291395 -0.109248 57 V 0.322461 -0.042690 Total kinetic energy from orbitals=-3.449007016840D+01 Exact polarizability: 120.726 -11.405 119.332 -18.442 3.485 76.847 Approx polarizability: 95.240 -15.570 98.098 -20.931 3.370 65.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.2357 -1.0624 -0.8051 -0.1318 0.3373 0.5704 Low frequencies --- 2.2833 57.3792 91.8897 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2418438 41.3795176 34.4342344 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.2357 57.3792 91.8897 Red. masses -- 9.1970 3.7854 7.4139 Frc consts -- 1.1131 0.0073 0.0369 IR Inten -- 35.4986 0.1061 6.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 5 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 8 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 9 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 10 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 11 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 12 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 13 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 14 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 15 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 16 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 19 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 4 5 6 A A A Frequencies -- 145.7724 175.8182 222.9191 Red. masses -- 6.3141 10.7414 5.6707 Frc consts -- 0.0791 0.1956 0.1660 IR Inten -- 4.2269 6.3260 16.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 8 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 10 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 11 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 12 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 13 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 14 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 15 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 16 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 19 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 7 8 9 A A A Frequencies -- 261.7258 307.3407 329.2973 Red. masses -- 4.4657 12.7469 2.6949 Frc consts -- 0.1802 0.7094 0.1722 IR Inten -- 0.1947 57.4705 7.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 3 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 4 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 5 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 6 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 7 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.19 8 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 9 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 10 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 11 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 12 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 13 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 14 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 15 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 16 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 17 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 18 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 19 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 10 11 12 A A A Frequencies -- 340.0723 402.0466 429.1067 Red. masses -- 11.7500 2.5722 3.0361 Frc consts -- 0.8006 0.2450 0.3294 IR Inten -- 81.9374 0.1845 7.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 4 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 8 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 11 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 14 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 15 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 16 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 17 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 19 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.8991 492.4051 550.1901 Red. masses -- 2.7982 3.6331 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3069 3.6308 2.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 11 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 12 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 16 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 19 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 16 17 18 A A A Frequencies -- 599.2421 604.6113 721.5725 Red. masses -- 1.1494 1.4049 3.4739 Frc consts -- 0.2432 0.3026 1.0657 IR Inten -- 6.4953 4.0245 4.1199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.04 0.00 0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 3 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 4 6 0.01 -0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 5 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 6 6 0.03 0.00 0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 7 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 8 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 9 1 0.12 0.00 0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 12 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 13 1 0.11 -0.02 0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 14 1 0.18 -0.06 0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 19 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 19 20 21 A A A Frequencies -- 783.7297 824.2704 840.9401 Red. masses -- 1.3363 5.2224 3.0407 Frc consts -- 0.4836 2.0905 1.2669 IR Inten -- 115.6816 0.1224 1.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 4 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 8 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 9 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 12 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 13 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 14 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 16 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 19 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5839 920.1821 945.9434 Red. masses -- 2.6218 1.4091 1.5571 Frc consts -- 1.1520 0.7030 0.8209 IR Inten -- 4.6589 4.4413 7.6715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 8 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 9 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 12 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 15 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 16 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 19 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 950.0918 981.7854 988.0732 Red. masses -- 1.5578 1.6258 1.5651 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4860 13.4104 44.1038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 8 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.28 10 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 11 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 12 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 13 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 16 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1026.0052 1039.1588 1137.2963 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1748 IR Inten -- 50.1614 115.9367 13.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 4 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 8 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 9 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 11 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 12 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 14 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 19 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1146.7310 1160.5914 1182.5769 Red. masses -- 1.4845 11.2050 1.0783 Frc consts -- 1.1501 8.8925 0.8885 IR Inten -- 40.8028 201.0052 2.6822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 3 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 4 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 -0.05 0.09 0.00 0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 7 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 8 1 -0.01 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 10 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 11 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 12 1 0.30 0.16 -0.28 -0.33 -0.07 0.00 -0.15 -0.14 0.11 13 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 14 1 0.20 0.07 -0.09 -0.10 -0.04 0.04 -0.01 -0.01 0.01 15 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 17 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 18 1 -0.08 0.06 0.04 0.01 -0.01 0.03 0.03 -0.02 -0.02 19 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5332 1305.5678 1328.9148 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3022 15.3380 17.5571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 10 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 12 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 13 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 19 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 37 38 39 A A A Frequencies -- 1344.2700 1371.2766 1435.2438 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4756 2.6710 5.1097 IR Inten -- 5.1496 31.9609 6.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 -0.06 0.00 0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 -0.04 -0.06 0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 5 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 6 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 7 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 8 1 -0.02 0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 9 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 10 6 0.02 0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 11 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 12 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 13 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 14 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 19 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 40 41 42 A A A Frequencies -- 1500.0179 1604.9332 1763.8423 Red. masses -- 10.2229 8.7246 9.9426 Frc consts -- 13.5524 13.2407 18.2251 IR Inten -- 258.5648 48.8197 7.7285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 7 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 8 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 10 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 11 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 12 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 13 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 17 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 19 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.1995 2723.4186 2729.5714 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0130 37.1342 41.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 8 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 9 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 10 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 11 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 12 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 14 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 19 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 46 47 48 A A A Frequencies -- 2736.1632 2739.2773 2750.0730 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6587 34.8088 135.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2546 2780.2983 2790.1336 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5075 217.5283 151.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 8 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 12 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 13 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 19 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1157.827451915.430272100.93887 X 0.99860 0.02361 -0.04727 Y -0.02259 0.99950 0.02201 Z 0.04776 -0.02091 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55873 0.94221 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344896.8 (Joules/Mol) 82.43231 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.21 209.73 252.96 320.73 (Kelvin) 376.56 442.19 473.78 489.29 578.45 617.39 654.50 708.46 791.60 862.17 869.90 1038.18 1127.61 1185.94 1209.92 1242.50 1323.94 1361.00 1366.97 1412.57 1421.62 1476.19 1495.12 1636.31 1649.89 1669.83 1701.46 1790.60 1878.42 1912.01 1934.10 1972.96 2064.99 2158.19 2309.14 2537.77 2544.04 3918.39 3927.24 3936.72 3941.20 3956.74 3984.33 4000.22 4014.37 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095628 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.533 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103337D-43 -43.985742 -101.280915 Total V=0 0.273833D+17 16.437485 37.848708 Vib (Bot) 0.156220D-57 -57.806265 -133.103843 Vib (Bot) 1 0.359999D+01 0.556301 1.280930 Vib (Bot) 2 0.223678D+01 0.349623 0.805036 Vib (Bot) 3 0.139267D+01 0.143849 0.331224 Vib (Bot) 4 0.114401D+01 0.058429 0.134538 Vib (Bot) 5 0.886242D+00 -0.052447 -0.120765 Vib (Bot) 6 0.741488D+00 -0.129896 -0.299097 Vib (Bot) 7 0.616201D+00 -0.210277 -0.484181 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566243 Vib (Bot) 9 0.545992D+00 -0.262814 -0.605152 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814959 Vib (Bot) 11 0.406333D+00 -0.391118 -0.900583 Vib (Bot) 12 0.375476D+00 -0.425418 -0.979561 Vib (Bot) 13 0.336019D+00 -0.473636 -1.090586 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254630 Vib (Bot) 15 0.249375D+00 -0.603147 -1.388797 Vib (Bot) 16 0.245796D+00 -0.609425 -1.403253 Vib (V=0) 0.413964D+03 2.616963 6.025780 Vib (V=0) 1 0.413454D+01 0.616427 1.419377 Vib (V=0) 2 0.279198D+01 0.445912 1.026751 Vib (V=0) 3 0.197971D+01 0.296601 0.682949 Vib (V=0) 4 0.174850D+01 0.242666 0.558759 Vib (V=0) 5 0.151756D+01 0.181145 0.417103 Vib (V=0) 6 0.139432D+01 0.144362 0.332405 Vib (V=0) 7 0.129354D+01 0.111780 0.257382 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124034D+01 0.093542 0.215387 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114429D+01 0.058535 0.134782 Vib (V=0) 12 0.112529D+01 0.051263 0.118037 Vib (V=0) 13 0.110242D+01 0.042347 0.097507 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057078 Vib (V=0) 16 0.105715D+01 0.024136 0.055576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772695D+06 5.888008 13.557640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006606 0.000027121 -0.000002566 2 6 0.000002992 -0.000020880 0.000011490 3 6 -0.000006839 -0.000002412 -0.000000032 4 6 -0.000005585 0.000000817 0.000002025 5 6 0.000014470 -0.000006375 0.000025392 6 6 0.000006950 -0.000005167 -0.000011194 7 1 -0.000000243 0.000000039 0.000000059 8 1 -0.000001277 -0.000000263 -0.000001377 9 1 -0.000000276 -0.000003733 -0.000003701 10 6 -0.000000180 0.000000742 -0.000000835 11 6 0.000003086 0.000000673 -0.000002910 12 1 -0.000001309 0.000001101 -0.000002609 13 1 -0.000003400 -0.000000582 0.000000670 14 1 0.000000284 -0.000000110 0.000000289 15 8 0.000002707 0.000000515 -0.000002549 16 8 -0.000022175 0.000021102 -0.000010075 17 16 0.000003735 -0.000012485 -0.000002546 18 1 0.000000501 -0.000000246 0.000000300 19 1 -0.000000047 0.000000143 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027121 RMS 0.000008218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024088 RMS 0.000004500 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 --- -0.06418 0.00215 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04654 Eigenvalues --- 0.06073 0.07773 0.07988 0.08517 0.08589 Eigenvalues --- 0.09246 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14119 0.14727 0.14865 0.16118 Eigenvalues --- 0.18467 0.22889 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27650 0.27936 0.28115 Eigenvalues --- 0.28710 0.36839 0.37730 0.39065 0.45016 Eigenvalues --- 0.49933 0.53990 0.61815 0.75672 0.76879 Eigenvalues --- 0.83706 Eigenvalue 1 is -6.42D-02 should be greater than 0.000000 Eigenvector: R12 R19 D1 D9 D3 1 0.77732 -0.21975 0.18907 -0.18264 0.16067 R2 R1 D31 R10 D21 1 0.15874 -0.15189 -0.14977 -0.14613 0.14250 Angle between quadratic step and forces= 52.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 -0.00002 0.00000 -0.00011 -0.00011 2.62286 R2 2.66847 0.00001 0.00000 0.00010 0.00010 2.66858 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.79270 -0.00001 0.00000 -0.00002 -0.00002 2.79268 R5 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06303 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00000 0.00000 -0.00001 -0.00001 2.81289 R9 2.53199 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62389 -0.00001 0.00000 -0.00009 -0.00009 2.62380 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06270 R12 3.67331 0.00002 0.00000 0.00047 0.00047 3.67378 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70170 0.00000 0.00000 -0.00004 -0.00004 2.70166 R19 2.78068 -0.00001 0.00000 -0.00015 -0.00015 2.78052 A1 2.09104 0.00000 0.00000 -0.00001 -0.00001 2.09103 A2 2.10142 0.00000 0.00000 0.00002 0.00002 2.10145 A3 2.08279 0.00000 0.00000 -0.00002 -0.00002 2.08277 A4 2.09839 0.00001 0.00000 0.00001 0.00001 2.09840 A5 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A6 2.03311 0.00000 0.00000 -0.00001 -0.00001 2.03310 A7 2.01075 0.00000 0.00000 0.00000 0.00000 2.01074 A8 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A9 2.15253 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01241 0.00000 0.00000 0.00000 0.00000 2.01240 A11 2.16489 0.00000 0.00000 0.00000 0.00000 2.16489 A12 2.10575 0.00000 0.00000 0.00001 0.00001 2.10575 A13 2.08774 0.00000 0.00000 -0.00002 -0.00002 2.08772 A14 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58667 0.00000 0.00000 0.00001 0.00001 1.58668 A16 2.11555 0.00000 0.00000 0.00003 0.00003 2.11559 A17 1.70020 0.00000 0.00000 0.00002 0.00002 1.70023 A18 1.66694 0.00000 0.00000 -0.00009 -0.00009 1.66685 A19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 A20 2.09724 0.00000 0.00000 -0.00003 -0.00003 2.09721 A21 2.11447 0.00000 0.00000 0.00003 0.00003 2.11451 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08075 0.00001 0.00000 0.00004 0.00004 2.08079 A29 2.24491 0.00000 0.00000 0.00008 0.00008 2.24498 D1 -0.46902 0.00000 0.00000 -0.00004 -0.00004 -0.46906 D2 3.04730 0.00000 0.00000 -0.00007 -0.00007 3.04723 D3 2.80852 0.00000 0.00000 0.00002 0.00002 2.80854 D4 0.04165 0.00000 0.00000 -0.00001 -0.00001 0.04164 D5 -0.00416 0.00000 0.00000 0.00009 0.00009 -0.00408 D6 -2.98933 0.00000 0.00000 0.00009 0.00009 -2.98924 D7 3.00294 0.00000 0.00000 0.00003 0.00003 3.00297 D8 0.01778 0.00000 0.00000 0.00003 0.00003 0.01781 D9 0.41266 0.00000 0.00000 -0.00009 -0.00009 0.41258 D10 -2.72393 0.00000 0.00000 -0.00009 -0.00009 -2.72402 D11 -3.09130 0.00000 0.00000 -0.00006 -0.00006 -3.09136 D12 0.05529 0.00000 0.00000 -0.00006 -0.00006 0.05523 D13 0.07295 0.00000 0.00000 0.00016 0.00016 0.07311 D14 -3.05075 0.00000 0.00000 0.00019 0.00019 -3.05055 D15 -3.07375 0.00000 0.00000 0.00016 0.00016 -3.07358 D16 0.08574 0.00000 0.00000 0.00019 0.00019 0.08594 D17 0.00737 0.00000 0.00000 0.00001 0.00001 0.00737 D18 3.13567 0.00000 0.00000 0.00000 0.00000 3.13568 D19 -3.12881 0.00000 0.00000 0.00001 0.00001 -3.12880 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D21 -0.53444 0.00000 0.00000 -0.00012 -0.00012 -0.53456 D22 2.88167 0.00000 0.00000 -0.00018 -0.00018 2.88148 D23 1.19450 0.00000 0.00000 -0.00009 -0.00009 1.19441 D24 2.58992 0.00000 0.00000 -0.00015 -0.00015 2.58976 D25 -0.27716 0.00000 0.00000 -0.00021 -0.00021 -0.27738 D26 -1.96433 0.00000 0.00000 -0.00012 -0.00012 -1.96445 D27 -3.13330 0.00000 0.00000 -0.00002 -0.00002 -3.13332 D28 0.01139 0.00000 0.00000 0.00001 0.00001 0.01140 D29 0.02710 0.00000 0.00000 0.00001 0.00001 0.02711 D30 -3.11140 0.00000 0.00000 0.00004 0.00004 -3.11136 D31 0.51176 0.00000 0.00000 -0.00001 -0.00001 0.51175 D32 -2.78788 0.00000 0.00000 -0.00002 -0.00002 -2.78789 D33 -2.91559 0.00000 0.00000 0.00005 0.00005 -2.91554 D34 0.06796 0.00000 0.00000 0.00004 0.00004 0.06800 D35 -1.15156 0.00000 0.00000 -0.00003 -0.00003 -1.15159 D36 1.83199 0.00000 0.00000 -0.00004 -0.00004 1.83195 D37 -1.19681 0.00000 0.00000 -0.00002 -0.00002 -1.19684 D38 0.89818 0.00000 0.00000 -0.00004 -0.00004 0.89814 D39 3.03651 0.00000 0.00000 -0.00002 -0.00002 3.03649 D40 -1.85587 0.00000 0.00000 -0.00002 -0.00002 -1.85589 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.414728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4025 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.335 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2289 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9039 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4886 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2075 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4609 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.331 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3023 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0392 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6505 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6185 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2091 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.9093 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2124 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4144 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5085 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0609 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1629 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1505 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4101 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,19) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0372 -DE/DX = 0.0 ! ! A28 A(5,16,17) 119.2185 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.6237 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8726 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5973 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9165 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3864 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2385 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2759 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0559 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0184 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6438 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.0697 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.1187 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1678 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.1797 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.7949 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.1128 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9127 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.4221 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 179.6608 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.2677 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -0.029 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.621 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.1074 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 68.4398 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3913 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.8803 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) -112.548 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5249 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 0.6524 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5528 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -178.2699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3218 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7336 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0509 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8937 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -65.9793 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) 104.9653 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) -68.5723 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 51.462 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) 173.9793 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:03:54 2017.