Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels -Alder Endo\ENDO Diels-Alder Xylylene PreTS Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55442 -1.10958 0.26495 C 1.49063 -1.39109 -0.52503 C 0.51674 -0.36566 -0.89024 C 0.73008 0.97985 -0.37375 C 1.87389 1.21063 0.49806 C 2.7534 0.22314 0.79306 H -0.8276 -1.72284 -1.86951 H 3.28535 -1.87374 0.52932 H 1.32603 -2.39331 -0.91867 C -0.6269 -0.70335 -1.5718 C -0.20646 1.96674 -0.57264 H 2.00011 2.21819 0.89505 H 3.61782 0.3956 1.42997 H -0.91114 1.96643 -1.39841 O -1.76041 1.13267 0.38845 S -2.06582 -0.28789 0.30693 O -1.80829 -1.35337 1.21513 H -0.17744 2.90296 -0.02691 H -1.22524 0.01433 -2.11598 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.06D+00. The following ModRedundant input section has been read: B 11 15 F B 10 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 estimate D2E/DX2 ! ! R2 R(1,6) 1.4473 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4569 estimate D2E/DX2 ! ! R7 R(3,10) 1.3735 estimate D2E/DX2 ! ! R8 R(4,5) 1.4566 estimate D2E/DX2 ! ! R9 R(4,11) 1.375 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,12) 1.0903 estimate D2E/DX2 ! ! R12 R(6,13) 1.0875 estimate D2E/DX2 ! ! R13 R(7,10) 1.0809 estimate D2E/DX2 ! ! R14 R(10,16) 2.4026 Frozen ! ! R15 R(10,19) 1.0813 estimate D2E/DX2 ! ! R16 R(11,14) 1.0856 estimate D2E/DX2 ! ! R17 R(11,15) 2.0085 Frozen ! ! R18 R(11,18) 1.0841 estimate D2E/DX2 ! ! R19 R(14,15) 2.1469 estimate D2E/DX2 ! ! R20 R(15,16) 1.4553 estimate D2E/DX2 ! ! R21 R(16,17) 1.4235 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8063 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4914 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.7016 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.5704 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3748 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0545 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5217 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4414 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6618 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.2613 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.7856 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5126 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6413 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.0819 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.2727 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.162 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9715 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8653 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.5469 estimate D2E/DX2 ! ! A20 A(3,10,19) 123.1816 estimate D2E/DX2 ! ! A21 A(7,10,19) 112.6226 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.5019 estimate D2E/DX2 ! ! A23 A(4,11,15) 99.1895 estimate D2E/DX2 ! ! A24 A(4,11,18) 121.925 estimate D2E/DX2 ! ! A25 A(14,11,18) 113.6132 estimate D2E/DX2 ! ! A26 A(15,11,18) 97.9587 estimate D2E/DX2 ! ! A27 A(11,15,16) 122.7458 estimate D2E/DX2 ! ! A28 A(14,15,16) 114.5491 estimate D2E/DX2 ! ! A29 A(15,16,17) 131.0648 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8665 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.3303 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.4383 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3649 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1763 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.435 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8827 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2715 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -173.0284 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7546 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 7.1603 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.5893 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.0115 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 171.4061 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -1.016 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -1.1206 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -161.3014 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -173.9144 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 25.9048 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 2.3297 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -178.4026 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 174.7733 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -5.959 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -25.3301 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 61.1732 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 166.6026 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 162.4184 estimate D2E/DX2 ! ! D29 D(5,4,11,15) -111.0783 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -5.6489 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.4533 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 178.951 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.3095 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.2862 estimate D2E/DX2 ! ! D35 D(4,11,15,16) -40.0094 estimate D2E/DX2 ! ! D36 D(18,11,15,16) -164.3083 estimate D2E/DX2 ! ! D37 D(11,15,16,17) 100.9824 estimate D2E/DX2 ! ! D38 D(14,15,16,17) 134.0901 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 2.554415 -1.109579 0.264946 2 6 0 1.490629 -1.391089 -0.525026 3 6 0 0.516736 -0.365657 -0.890242 4 6 0 0.730081 0.979854 -0.373745 5 6 0 1.873890 1.210628 0.498058 6 6 0 2.753395 0.223137 0.793062 7 1 0 -0.827602 -1.722835 -1.869512 8 1 0 3.285347 -1.873736 0.529320 9 1 0 1.326028 -2.393307 -0.918670 10 6 0 -0.626904 -0.703352 -1.571795 11 6 0 -0.206455 1.966743 -0.572638 12 1 0 2.000110 2.218190 0.895054 13 1 0 3.617815 0.395600 1.429971 14 1 0 -0.911138 1.966433 -1.398407 15 8 0 -1.760409 1.132669 0.388449 16 16 0 -2.065815 -0.287885 0.306926 17 8 0 -1.808287 -1.353367 1.215125 18 1 0 -0.177436 2.902963 -0.026905 19 1 0 -1.225239 0.014327 -2.115978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354601 0.000000 3 C 2.457644 1.460603 0.000000 4 C 2.846375 2.494532 1.456944 0.000000 5 C 2.429160 2.821794 2.500784 1.456570 0.000000 6 C 1.447284 2.436731 2.860565 2.455170 1.354878 7 H 4.045990 2.700351 2.146659 3.459512 4.637742 8 H 1.089996 2.136728 3.457552 3.935465 3.392122 9 H 2.134910 1.089261 2.183375 3.468474 3.910961 10 C 3.695866 2.460214 1.373486 2.471824 3.768499 11 C 4.217548 3.762632 2.462512 1.374994 2.458848 12 H 3.431958 3.911917 3.473319 2.180894 1.090284 13 H 2.180290 3.396938 3.947099 3.454526 2.138693 14 H 4.923276 4.219506 2.781313 2.171836 3.453144 15 O 4.864220 4.215808 3.010884 2.608991 3.636787 16 S 4.692917 3.815429 2.847601 3.144441 4.219401 17 O 4.471626 3.729932 3.288445 3.796280 4.543862 18 H 4.862991 4.633514 3.451246 2.154584 2.710631 19 H 4.606273 3.447066 2.163630 2.791217 4.227165 6 7 8 9 10 6 C 0.000000 7 H 4.868228 0.000000 8 H 2.179314 4.763771 0.000000 9 H 3.437031 2.447806 2.491096 0.000000 10 C 4.228162 1.080861 4.592406 2.663919 0.000000 11 C 3.696757 3.959885 5.306248 4.634466 2.881753 12 H 2.134965 5.583051 4.304585 5.000988 4.639176 13 H 1.087483 5.927570 2.464060 4.306554 5.313750 14 H 4.611986 3.720164 6.006123 4.923656 2.690465 15 O 4.622271 3.757981 5.875200 4.864891 2.915195 16 S 4.870550 2.886024 5.585635 4.176061 2.402638 17 O 4.844837 3.257796 5.165871 3.931728 3.095983 18 H 4.055069 5.021546 5.925969 5.577287 3.948951 19 H 4.933117 1.799053 5.559476 3.706644 1.081297 11 12 13 14 15 11 C 0.000000 12 H 2.662006 0.000000 13 H 4.593906 2.494983 0.000000 14 H 1.085575 3.714661 5.565847 0.000000 15 O 2.008517 3.946708 5.527507 2.146923 0.000000 16 S 3.051917 4.812281 5.833698 3.053423 1.455298 17 O 4.096961 5.230904 5.705053 4.319317 2.620317 18 H 1.084055 2.461834 4.776326 1.815606 2.410864 19 H 2.689191 4.932160 6.014507 2.103399 2.794504 16 17 18 19 16 S 0.000000 17 O 1.423516 0.000000 18 H 3.722758 4.724263 0.000000 19 H 2.582318 3.647846 3.715688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554415 -1.109579 -0.264946 2 6 0 -1.490629 -1.391089 0.525026 3 6 0 -0.516736 -0.365657 0.890242 4 6 0 -0.730081 0.979854 0.373745 5 6 0 -1.873890 1.210628 -0.498058 6 6 0 -2.753395 0.223137 -0.793062 7 1 0 0.827602 -1.722835 1.869512 8 1 0 -3.285347 -1.873736 -0.529320 9 1 0 -1.326028 -2.393307 0.918670 10 6 0 0.626904 -0.703352 1.571795 11 6 0 0.206455 1.966743 0.572638 12 1 0 -2.000110 2.218190 -0.895054 13 1 0 -3.617815 0.395600 -1.429971 14 1 0 0.911138 1.966433 1.398407 15 8 0 1.760409 1.132669 -0.388449 16 16 0 2.065815 -0.287885 -0.306926 17 8 0 1.808287 -1.353367 -1.215125 18 1 0 0.177436 2.902963 0.026905 19 1 0 1.225239 0.014327 2.115978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520658 0.8070495 0.6938911 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.827144683068 -2.096800726254 -0.500675358529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.816880449097 -2.628777416657 0.992155374119 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 -0.976489505544 -0.690991665066 1.682313593467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.379653270626 1.851655611004 0.706275715010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.541139053528 2.287755147808 -0.941193196819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.203162530889 0.421667505475 -1.498669964924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.563941288991 -3.255686255506 3.532865703617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.208405903467 -3.540848256607 -1.000269815185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.505829531187 -4.522694944580 1.736034727972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.184676925025 -1.329142609743 2.970262108513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.390143177884 3.716605644278 1.082129014758 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 -3.779660393300 4.191771376272 -1.691406912670 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 -6.836679613041 0.747575251492 -2.702253546494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.721801058417 3.716019904207 2.642606273784 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 3.326690749793 2.140434375173 -0.734062205119 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.903824600385 -0.544023609284 -0.580006061588 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 3.417167322282 -2.557492816224 -2.296253445749 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.335305115550 5.485805041318 0.050843103079 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 2.315366134331 0.027074215288 3.998618944685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1364729187 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) = -0.500737967377E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.16929 -1.09751 -1.08446 -1.01344 -0.98691 Alpha occ. eigenvalues -- -0.90057 -0.84426 -0.77132 -0.74983 -0.71336 Alpha occ. eigenvalues -- -0.63114 -0.60890 -0.58897 -0.56789 -0.54568 Alpha occ. eigenvalues -- -0.53567 -0.52472 -0.51737 -0.50972 -0.49442 Alpha occ. eigenvalues -- -0.47803 -0.45338 -0.44402 -0.43186 -0.42723 Alpha occ. eigenvalues -- -0.39701 -0.37489 -0.34293 -0.30813 Alpha virt. eigenvalues -- -0.03040 -0.01375 0.01958 0.03322 0.04578 Alpha virt. eigenvalues -- 0.09476 0.10305 0.14411 0.14593 0.16260 Alpha virt. eigenvalues -- 0.17231 0.18435 0.18899 0.19562 0.20847 Alpha virt. eigenvalues -- 0.20994 0.21250 0.21602 0.21702 0.22550 Alpha virt. eigenvalues -- 0.22783 0.22930 0.23658 0.28020 0.28995 Alpha virt. eigenvalues -- 0.29544 0.30168 0.33166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16929 -1.09751 -1.08446 -1.01344 -0.98691 1 1 C 1S 0.01434 -0.23134 -0.23106 0.37707 -0.14738 2 1PX 0.00811 -0.06639 -0.05780 0.01955 -0.08312 3 1PY 0.00430 -0.05813 -0.05306 0.06452 0.08480 4 1PZ 0.00326 -0.02710 -0.02311 -0.00499 -0.08002 5 2 C 1S 0.03054 -0.25459 -0.23037 0.15684 -0.36441 6 1PX 0.01297 -0.00166 0.01616 -0.15070 -0.04542 7 1PY 0.01305 -0.09064 -0.07110 0.00097 -0.01872 8 1PZ 0.00072 0.02560 0.03125 -0.09778 -0.02333 9 3 C 1S 0.08410 -0.33817 -0.21785 -0.26401 -0.32104 10 1PX 0.03061 0.02205 0.05339 -0.15065 -0.03516 11 1PY 0.00669 -0.03915 -0.00112 -0.08094 0.18383 12 1PZ -0.00864 0.03746 0.03623 -0.06125 -0.06002 13 4 C 1S 0.06155 -0.34696 -0.20144 -0.28507 0.27824 14 1PX 0.02249 -0.00144 0.05253 -0.16792 -0.03297 15 1PY -0.01638 0.04897 0.04866 -0.04316 0.19440 16 1PZ 0.00359 0.00408 0.01584 -0.08511 -0.09111 17 5 C 1S 0.02042 -0.26216 -0.22233 0.13752 0.38548 18 1PX 0.00931 -0.02902 -0.00036 -0.13597 0.02630 19 1PY -0.00699 0.07638 0.07376 -0.10394 0.01019 20 1PZ 0.00596 -0.04165 -0.02469 -0.05848 0.01551 21 6 C 1S 0.01250 -0.22931 -0.22552 0.36279 0.18690 22 1PX 0.00727 -0.07763 -0.06638 0.03529 0.05496 23 1PY -0.00054 0.00520 0.00977 -0.05198 0.13137 24 1PZ 0.00427 -0.05346 -0.04801 0.03975 -0.00189 25 7 H 1S 0.02910 -0.05150 -0.02998 -0.10069 -0.14226 26 8 H 1S 0.00292 -0.06574 -0.06945 0.14431 -0.05988 27 9 H 1S 0.01085 -0.07706 -0.07079 0.04093 -0.16720 28 10 C 1S 0.08351 -0.16984 -0.07256 -0.29820 -0.31419 29 1PX 0.00207 0.06950 0.05379 0.06625 0.09894 30 1PY 0.01559 -0.04129 0.00128 -0.05877 0.02103 31 1PZ -0.03981 0.04606 0.02552 0.04141 0.04550 32 11 C 1S 0.04098 -0.20330 -0.05128 -0.35163 0.30600 33 1PX 0.00170 0.04165 0.05656 0.04985 -0.08571 34 1PY -0.02937 0.08103 0.02066 0.08277 -0.02223 35 1PZ -0.00307 0.01268 0.00160 -0.01339 -0.04197 36 12 H 1S 0.00581 -0.08256 -0.06768 0.03150 0.17888 37 13 H 1S 0.00241 -0.06452 -0.06700 0.13721 0.07529 38 14 H 1S 0.02408 -0.08599 -0.00263 -0.15630 0.09380 39 15 O 1S 0.38495 -0.32650 0.54046 0.14360 0.02971 40 1PX 0.02379 0.00732 0.04547 0.06617 -0.02888 41 1PY -0.22964 0.08086 -0.16680 -0.06603 0.02073 42 1PZ -0.00597 -0.03934 0.02163 -0.03783 0.00611 43 16 S 1S 0.62369 0.02649 0.07571 0.03934 -0.00944 44 1PX -0.12198 0.02843 -0.00928 0.03346 0.01431 45 1PY 0.00662 -0.26036 0.36213 0.08119 -0.00098 46 1PZ -0.18718 -0.12524 0.08676 -0.04446 -0.04235 47 1D 0 -0.02142 0.01989 -0.03355 -0.01127 -0.00010 48 1D+1 0.01212 0.00980 -0.00661 0.00384 0.00398 49 1D-1 0.05828 0.03796 -0.03932 -0.00506 0.00733 50 1D+2 -0.07982 0.00223 -0.02782 -0.01907 -0.00347 51 1D-2 -0.00331 0.02231 -0.02982 -0.00454 -0.00164 52 17 O 1S 0.49304 0.37350 -0.38922 -0.03037 0.05501 53 1PX 0.03285 0.03368 -0.02593 0.00773 0.00780 54 1PY 0.22248 0.08474 -0.06375 0.00864 0.01187 55 1PZ 0.16050 0.08113 -0.08341 -0.01290 -0.00129 56 18 H 1S 0.00977 -0.06856 -0.01759 -0.12397 0.14503 57 19 H 1S 0.03963 -0.07220 -0.01175 -0.13656 -0.09883 6 7 8 9 10 O O O O O Eigenvalues -- -0.90057 -0.84426 -0.77132 -0.74983 -0.71336 1 1 C 1S 0.31221 0.26275 0.11663 0.12585 0.20544 2 1PX 0.07283 -0.16484 -0.13267 0.00453 -0.05540 3 1PY -0.14468 0.06542 0.14175 -0.11440 -0.13211 4 1PZ 0.09237 -0.13114 -0.12882 0.03508 0.00373 5 2 C 1S 0.27653 -0.20337 -0.30023 -0.01013 -0.13435 6 1PX -0.16749 -0.11262 -0.02546 -0.14000 -0.19798 7 1PY -0.04874 -0.06616 0.18163 -0.07870 -0.05584 8 1PZ -0.09367 -0.06146 -0.06701 -0.07747 -0.11242 9 3 C 1S -0.14651 -0.17141 0.18464 -0.17090 -0.14319 10 1PX -0.14086 0.22372 0.00224 0.04960 0.10367 11 1PY 0.02235 -0.01616 0.31372 0.05433 0.13734 12 1PZ -0.08333 0.13543 -0.08027 -0.01256 0.04927 13 4 C 1S 0.09251 -0.21177 0.23043 0.10832 0.17592 14 1PX 0.14444 0.17383 0.08719 -0.06528 -0.12022 15 1PY 0.13854 0.12771 -0.25022 0.10260 0.04430 16 1PZ 0.04593 0.07059 0.14072 -0.06638 -0.09896 17 5 C 1S -0.30355 -0.16382 -0.28159 0.08516 0.10894 18 1PX 0.13251 -0.15354 0.05601 0.12567 0.20225 19 1PY 0.06000 -0.03998 -0.16859 0.08375 0.08391 20 1PZ 0.06866 -0.09653 0.09142 0.06298 0.11414 21 6 C 1S -0.24937 0.31435 0.09585 -0.15384 -0.20223 22 1PX -0.04543 -0.12398 -0.07248 0.04313 0.06926 23 1PY -0.20756 -0.13989 -0.22922 -0.03853 -0.10462 24 1PZ 0.03057 -0.04337 0.02107 0.04070 0.07943 25 7 H 1S -0.14426 0.16168 -0.17585 0.06927 0.15352 26 8 H 1S 0.15653 0.17419 0.06541 0.09778 0.17336 27 9 H 1S 0.11534 -0.07639 -0.25237 0.00936 -0.07227 28 10 C 1S -0.32491 0.33010 -0.16218 0.09414 0.24544 29 1PX 0.03298 0.08989 -0.05647 0.15532 0.12380 30 1PY 0.00065 0.01830 0.14699 -0.00190 0.00030 31 1PZ 0.01369 0.05917 -0.07648 0.03031 0.13392 32 11 C 1S 0.37408 0.26176 -0.14988 -0.06913 -0.21967 33 1PX -0.01042 0.09725 -0.04846 -0.14166 -0.11494 34 1PY 0.00445 0.05601 -0.17879 -0.03953 -0.12152 35 1PZ -0.00184 0.05457 0.04626 -0.01313 -0.08560 36 12 H 1S -0.12689 -0.06237 -0.24622 0.06264 0.05761 37 13 H 1S -0.11985 0.20004 0.04943 -0.10793 -0.16458 38 14 H 1S 0.16133 0.18955 -0.07498 -0.08975 -0.17871 39 15 O 1S 0.05694 -0.03790 -0.08064 -0.43832 0.25481 40 1PX -0.04788 -0.05509 0.01567 0.08282 -0.00877 41 1PY 0.04890 0.04129 -0.06592 -0.27236 0.12807 42 1PZ 0.01869 0.06286 -0.01185 0.00647 -0.03997 43 16 S 1S -0.04367 0.02202 0.04012 0.44041 -0.27489 44 1PX 0.01149 -0.03028 -0.00431 0.02022 -0.01972 45 1PY -0.00183 -0.03874 0.01747 0.00642 0.00147 46 1PZ -0.04534 0.07151 -0.01245 0.08286 -0.00130 47 1D 0 0.00009 0.00722 -0.00231 -0.00017 0.00054 48 1D+1 0.00427 -0.00486 0.00018 -0.00450 -0.00091 49 1D-1 0.00881 0.00416 -0.00180 -0.01369 -0.00273 50 1D+2 -0.00158 0.01052 0.00060 0.00607 -0.00620 51 1D-2 -0.00218 0.00082 -0.00230 -0.00040 0.00123 52 17 O 1S 0.06697 -0.00701 -0.04736 -0.42231 0.27602 53 1PX 0.00507 -0.00852 0.00181 0.03599 -0.03453 54 1PY 0.00359 -0.00890 0.02056 0.14719 -0.13395 55 1PZ -0.01012 0.01979 0.00488 0.14752 -0.10622 56 18 H 1S 0.17328 0.13026 -0.17628 -0.05027 -0.14022 57 19 H 1S -0.13106 0.21385 -0.06772 0.10317 0.18772 11 12 13 14 15 O O O O O Eigenvalues -- -0.63114 -0.60890 -0.58897 -0.56789 -0.54568 1 1 C 1S -0.03385 -0.02661 0.18327 0.02159 -0.02825 2 1PX 0.26332 0.10521 -0.11259 -0.03873 -0.11147 3 1PY 0.21038 -0.25252 -0.13241 -0.01372 -0.09858 4 1PZ 0.11762 0.14547 -0.04709 0.06533 -0.00984 5 2 C 1S -0.00919 0.07993 -0.18008 -0.01412 0.00276 6 1PX -0.10298 -0.20132 -0.04032 -0.07239 0.01721 7 1PY 0.22833 -0.19396 0.18172 0.05789 -0.07639 8 1PZ -0.12945 -0.07387 -0.09935 0.06415 0.08359 9 3 C 1S -0.10169 -0.02996 0.20268 0.05991 0.01426 10 1PX -0.14343 0.08929 0.15863 -0.08971 -0.10080 11 1PY 0.06172 0.26474 -0.03221 0.06748 0.10511 12 1PZ -0.10030 -0.00778 0.05795 0.19156 -0.00100 13 4 C 1S -0.09253 -0.02367 -0.20734 -0.01818 0.07948 14 1PX -0.12761 0.16243 -0.10955 -0.11969 -0.07938 15 1PY -0.15407 -0.16903 -0.14215 0.02408 -0.10723 16 1PZ -0.02878 0.16894 -0.06420 0.21245 0.04007 17 5 C 1S -0.00090 0.08344 0.17255 0.01891 0.00478 18 1PX -0.01846 -0.22992 0.00177 -0.08408 0.02528 19 1PY -0.27139 0.04111 0.20553 0.06080 -0.00317 20 1PZ 0.07420 -0.16597 -0.07787 0.05382 0.05440 21 6 C 1S -0.04310 -0.02882 -0.19100 -0.02357 -0.00383 22 1PX 0.30144 0.02584 0.12960 -0.02389 -0.09757 23 1PY -0.00562 0.30250 -0.03415 0.03601 0.04610 24 1PZ 0.20783 -0.07227 0.08668 0.05916 -0.04883 25 7 H 1S 0.07626 -0.20732 -0.17421 -0.03410 0.05018 26 8 H 1S -0.24983 0.03291 0.21715 0.02528 0.09083 27 9 H 1S -0.17732 0.11079 -0.23733 -0.03710 0.07528 28 10 C 1S 0.06884 -0.06120 -0.03053 0.03413 -0.00476 29 1PX 0.25104 0.07889 -0.25066 -0.09720 0.05861 30 1PY 0.01780 0.31388 0.13171 0.11190 -0.03032 31 1PZ 0.14602 -0.01219 -0.21765 0.18315 0.10632 32 11 C 1S 0.05787 -0.05702 0.00705 0.05855 -0.03751 33 1PX 0.22862 0.15673 0.21980 -0.07199 0.09294 34 1PY 0.13920 -0.22767 0.26973 0.14693 -0.01901 35 1PZ 0.10440 0.21868 -0.00878 0.23485 0.04154 36 12 H 1S -0.18004 0.11681 0.24391 0.04357 -0.01718 37 13 H 1S -0.25653 0.03004 -0.20536 -0.01941 0.07924 38 14 H 1S 0.19239 0.16138 0.09596 0.12152 0.05238 39 15 O 1S 0.01283 -0.02718 0.01885 -0.09746 0.26785 40 1PX -0.02353 -0.07662 -0.05091 0.47776 0.09054 41 1PY 0.06434 -0.02002 0.07826 -0.13769 0.48962 42 1PZ 0.10953 0.15433 0.03106 -0.15073 -0.01929 43 16 S 1S 0.04038 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38 39 40 36 12 H 1S 0.85866 37 13 H 1S 0.00000 0.84703 38 14 H 1S 0.00000 0.00000 0.85296 39 15 O 1S 0.00000 0.00000 0.00000 1.88417 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61386 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 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42730 42 1PZ 0.00000 1.70567 43 16 S 1S 0.00000 0.00000 1.88013 44 1PX 0.00000 0.00000 0.00000 0.83211 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77688 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85242 47 1D 0 0.00000 0.06894 48 1D+1 0.00000 0.00000 0.01753 49 1D-1 0.00000 0.00000 0.00000 0.13757 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.17824 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07600 52 17 O 1S 0.00000 1.87415 53 1PX 0.00000 0.00000 1.63811 54 1PY 0.00000 0.00000 0.00000 1.48001 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61501 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 0.85404 57 19 H 1S 0.00000 0.82995 Gross orbital populations: 1 1 1 C 1S 1.10793 2 1PX 0.99772 3 1PY 1.00563 4 1PZ 0.94678 5 2 C 1S 1.11256 6 1PX 1.01269 7 1PY 1.06866 8 1PZ 1.05150 9 3 C 1S 1.08831 10 1PX 0.90105 11 1PY 0.92985 12 1PZ 0.88442 13 4 C 1S 1.08675 14 1PX 1.01321 15 1PY 0.99381 16 1PZ 1.07435 17 5 C 1S 1.10824 18 1PX 0.96015 19 1PY 1.04502 20 1PZ 0.95818 21 6 C 1S 1.10540 22 1PX 1.06242 23 1PY 0.98809 24 1PZ 1.05986 25 7 H 1S 0.82819 26 8 H 1S 0.85872 27 9 H 1S 0.83942 28 10 C 1S 1.12680 29 1PX 1.09740 30 1PY 1.16670 31 1PZ 1.14422 32 11 C 1S 1.13747 33 1PX 0.92155 34 1PY 1.02299 35 1PZ 0.99323 36 12 H 1S 0.85866 37 13 H 1S 0.84703 38 14 H 1S 0.85296 39 15 O 1S 1.88417 40 1PX 1.61386 41 1PY 1.42730 42 1PZ 1.70567 43 16 S 1S 1.88013 44 1PX 0.83211 45 1PY 0.77688 46 1PZ 0.85242 47 1D 0 0.06894 48 1D+1 0.01753 49 1D-1 0.13757 50 1D+2 0.17824 51 1D-2 0.07600 52 17 O 1S 1.87415 53 1PX 1.63811 54 1PY 1.48001 55 1PZ 1.61501 56 18 H 1S 0.85404 57 19 H 1S 0.82995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803627 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071591 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839424 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.535130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075246 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858656 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847029 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852959 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631003 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819820 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854037 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829946 Mulliken charges: 1 1 C -0.058047 2 C -0.245417 3 C 0.196373 4 C -0.168122 5 C -0.071591 6 C -0.215766 7 H 0.171813 8 H 0.141281 9 H 0.160576 10 C -0.535130 11 C -0.075246 12 H 0.141344 13 H 0.152971 14 H 0.147041 15 O -0.631003 16 S 1.180180 17 O -0.607276 18 H 0.145963 19 H 0.170054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083234 2 C -0.084841 3 C 0.196373 4 C -0.168122 5 C 0.069753 6 C -0.062794 10 C -0.193262 11 C 0.217758 15 O -0.631003 16 S 1.180180 17 O -0.607276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0045 Y= 1.4923 Z= 2.2595 Tot= 2.7078 N-N= 3.411364729187D+02 E-N=-6.108578193234D+02 KE=-3.439931548304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169291 -0.906516 2 O -1.097507 -1.029710 3 O -1.084463 -0.948486 4 O -1.013442 -1.015057 5 O -0.986914 -1.004338 6 O -0.900570 -0.909999 7 O -0.844262 -0.861644 8 O -0.771322 -0.776819 9 O -0.749828 -0.652731 10 O -0.713361 -0.690586 11 O -0.631136 -0.622655 12 O -0.608903 -0.580522 13 O -0.588968 -0.605822 14 O -0.567890 -0.456631 15 O -0.545680 -0.405460 16 O -0.535668 -0.429412 17 O -0.524718 -0.526178 18 O -0.517369 -0.449993 19 O -0.509722 -0.516646 20 O -0.494419 -0.485123 21 O -0.478032 -0.439310 22 O -0.453382 -0.430730 23 O -0.444020 -0.348669 24 O -0.431856 -0.404986 25 O -0.427231 -0.317378 26 O -0.397009 -0.383115 27 O -0.374890 -0.370103 28 O -0.342932 -0.288873 29 O -0.308127 -0.342165 30 V -0.030405 -0.297175 31 V -0.013745 -0.159881 32 V 0.019577 -0.126401 33 V 0.033219 -0.274698 34 V 0.045780 -0.212087 35 V 0.094759 -0.196421 36 V 0.103047 -0.075309 37 V 0.144107 -0.216049 38 V 0.145927 -0.210519 39 V 0.162598 -0.227844 40 V 0.172307 -0.198408 41 V 0.184346 -0.223226 42 V 0.188989 -0.202779 43 V 0.195619 -0.213409 44 V 0.208470 -0.226161 45 V 0.209943 -0.232914 46 V 0.212503 -0.259118 47 V 0.216016 -0.240673 48 V 0.217021 -0.242993 49 V 0.225504 -0.220729 50 V 0.227834 -0.215417 51 V 0.229295 -0.233972 52 V 0.236584 -0.245268 53 V 0.280197 -0.062580 54 V 0.289950 -0.120881 55 V 0.295441 -0.097585 56 V 0.301679 -0.102358 57 V 0.331662 -0.039013 Total kinetic energy from orbitals=-3.439931548304D+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 -0.000011452 -0.000014056 -0.000009427 2 6 0.000011920 0.000003185 0.000013840 3 6 -0.000000454 -0.000000785 -0.000005233 4 6 0.000012136 0.000025956 0.000011307 5 6 -0.000001068 -0.000022390 -0.000001212 6 6 -0.000005692 0.000017996 0.000000274 7 1 -0.000002662 0.000006751 -0.000002819 8 1 0.000000887 0.000002838 0.000001055 9 1 0.000001527 0.000000626 -0.000001852 10 6 -0.003150096 0.000897940 0.004113823 11 6 0.000031547 0.000007831 -0.000008579 12 1 -0.000001722 0.000002494 0.000000739 13 1 0.000003170 -0.000002006 -0.000003281 14 1 -0.000005813 -0.000000744 -0.000004465 15 8 -0.000027143 -0.000009004 0.000018951 16 16 0.003150454 -0.000917794 -0.004111244 17 8 -0.000002483 0.000006177 -0.000001688 18 1 0.000000172 -0.000005323 -0.000005234 19 1 -0.000003228 0.000000308 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113823 RMS 0.000985226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005016981 RMS 0.000547369 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 --- 0.01254 0.01412 0.01652 0.01733 0.01849 Eigenvalues --- 0.01989 0.02029 0.02088 0.02192 0.02387 Eigenvalues --- 0.02439 0.02763 0.03007 0.04533 0.05677 Eigenvalues --- 0.07248 0.12433 0.15842 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20197 Eigenvalues --- 0.21998 0.22405 0.24066 0.24350 0.24730 Eigenvalues --- 0.25000 0.33439 0.34780 0.34813 0.34898 Eigenvalues --- 0.35105 0.35352 0.35509 0.35630 0.35838 Eigenvalues --- 0.35890 0.37198 0.38201 0.49756 0.50309 Eigenvalues --- 0.51575 0.53217 0.93584 1.088071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25437995D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 2.55983 0.00000 0.00000 -0.00002 -0.00002 2.55980 R2 2.73497 0.00003 0.00000 0.00001 0.00001 2.73498 R3 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R4 2.76014 -0.00001 0.00000 0.00001 0.00001 2.76015 R5 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R6 2.75322 -0.00010 0.00000 0.00002 0.00002 2.75325 R7 2.59551 0.00003 0.00000 0.00002 0.00002 2.59553 R8 2.75252 -0.00002 0.00000 -0.00002 -0.00002 2.75249 R9 2.59836 -0.00011 0.00000 -0.00001 -0.00001 2.59835 R10 2.56035 0.00000 0.00000 -0.00002 -0.00002 2.56033 R11 2.06034 0.00000 0.00000 0.00001 0.00001 2.06034 R12 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 R13 2.04253 -0.00001 0.00000 -0.00001 -0.00001 2.04252 R14 4.54033 -0.00502 0.00000 0.00000 0.00000 4.54033 R15 2.04336 0.00000 0.00000 0.00001 0.00001 2.04337 R16 2.05144 0.00000 0.00000 0.00002 0.00002 2.05146 R17 3.79555 -0.00012 0.00000 0.00000 0.00000 3.79555 R18 2.04857 -0.00001 0.00000 -0.00002 -0.00002 2.04855 R19 4.05710 -0.00002 0.00000 -0.00004 -0.00004 4.05705 R20 2.75011 0.00002 0.00000 0.00000 0.00000 2.75012 R21 2.69006 -0.00001 0.00000 -0.00001 -0.00001 2.69005 A1 2.10847 0.00000 0.00000 -0.00001 -0.00001 2.10846 A2 2.12043 0.00000 0.00000 0.00002 0.00002 2.12045 A3 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 A4 2.12180 -0.00003 0.00000 0.00001 0.00001 2.12181 A5 2.11839 0.00001 0.00000 -0.00001 -0.00001 2.11838 A6 2.04299 0.00001 0.00000 0.00000 0.00000 2.04298 A7 2.05114 0.00002 0.00000 -0.00001 -0.00001 2.05113 A8 2.10210 0.00011 0.00000 0.00001 0.00001 2.10211 A9 2.12340 -0.00014 0.00000 0.00000 0.00000 2.12340 A10 2.06405 0.00004 0.00000 -0.00001 -0.00001 2.06404 A11 2.10811 -0.00028 0.00000 -0.00004 -0.00004 2.10807 A12 2.10334 0.00023 0.00000 0.00005 0.00005 2.10339 A13 2.12304 -0.00004 0.00000 0.00002 0.00002 2.12306 A14 2.04346 0.00002 0.00000 -0.00002 -0.00002 2.04345 A15 2.11661 0.00002 0.00000 0.00000 0.00000 2.11661 A16 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A17 2.05899 0.00000 0.00000 -0.00002 -0.00002 2.05897 A18 2.12695 0.00000 0.00000 0.00002 0.00002 2.12697 A19 2.12139 0.00001 0.00000 0.00003 0.00003 2.12142 A20 2.14992 0.00000 0.00000 0.00000 0.00000 2.14992 A21 1.96564 -0.00001 0.00000 -0.00004 -0.00004 1.96559 A22 2.15551 0.00006 0.00000 -0.00001 -0.00001 2.15550 A23 1.73118 -0.00052 0.00000 0.00004 0.00004 1.73122 A24 2.12799 0.00004 0.00000 0.00001 0.00001 2.12800 A25 1.98293 -0.00007 0.00000 0.00000 0.00000 1.98292 A26 1.70970 0.00040 0.00000 0.00001 0.00001 1.70971 A27 2.14232 -0.00039 0.00000 -0.00002 -0.00002 2.14230 A28 1.99926 -0.00028 0.00000 0.00001 0.00001 1.99927 A29 2.28751 0.00000 0.00000 -0.00002 -0.00002 2.28749 D1 0.01512 0.00003 0.00000 0.00003 0.00003 0.01515 D2 -3.12990 0.00005 0.00000 -0.00007 -0.00007 -3.12998 D3 -3.13179 0.00000 0.00000 0.00007 0.00007 -3.13171 D4 0.00637 0.00002 0.00000 -0.00003 -0.00003 0.00634 D5 -0.00308 -0.00002 0.00000 0.00005 0.00005 -0.00303 D6 3.13173 -0.00002 0.00000 0.00008 0.00008 3.13181 D7 -3.13955 0.00001 0.00000 0.00001 0.00001 -3.13954 D8 -0.00474 0.00001 0.00000 0.00004 0.00004 -0.00470 D9 0.00099 0.00001 0.00000 -0.00004 -0.00004 0.00095 D10 -3.01991 0.00010 0.00000 -0.00005 -0.00005 -3.01996 D11 -3.13731 -0.00001 0.00000 0.00006 0.00006 -3.13725 D12 0.12497 0.00008 0.00000 0.00006 0.00006 0.12503 D13 -0.02774 -0.00006 0.00000 -0.00003 -0.00003 -0.02777 D14 -3.03707 -0.00001 0.00000 -0.00007 -0.00007 -3.03714 D15 2.99160 -0.00013 0.00000 -0.00002 -0.00002 2.99158 D16 -0.01773 -0.00009 0.00000 -0.00006 -0.00006 -0.01780 D17 -0.01956 -0.00004 0.00000 -0.00004 -0.00004 -0.01960 D18 -2.81524 -0.00004 0.00000 0.00004 0.00004 -2.81520 D19 -3.03538 0.00004 0.00000 -0.00005 -0.00005 -3.03542 D20 0.45212 0.00004 0.00000 0.00004 0.00004 0.45216 D21 0.04066 0.00007 0.00000 0.00011 0.00011 0.04077 D22 -3.11371 0.00004 0.00000 0.00000 0.00000 -3.11371 D23 3.05037 -0.00002 0.00000 0.00014 0.00014 3.05051 D24 -0.10400 -0.00004 0.00000 0.00004 0.00004 -0.10397 D25 -0.44209 -0.00006 0.00000 0.00003 0.00003 -0.44206 D26 1.06767 -0.00034 0.00000 0.00002 0.00002 1.06769 D27 2.90776 -0.00020 0.00000 0.00006 0.00006 2.90782 D28 2.83474 0.00001 0.00000 -0.00001 -0.00001 2.83473 D29 -1.93868 -0.00028 0.00000 -0.00002 -0.00002 -1.93870 D30 -0.09859 -0.00013 0.00000 0.00002 0.00002 -0.09857 D31 -0.02536 -0.00003 0.00000 -0.00012 -0.00012 -0.02548 D32 3.12328 -0.00003 0.00000 -0.00015 -0.00015 3.12313 D33 3.12954 0.00000 0.00000 -0.00001 -0.00001 3.12954 D34 -0.00499 0.00000 0.00000 -0.00004 -0.00004 -0.00503 D35 -0.69830 0.00001 0.00000 0.00008 0.00008 -0.69822 D36 -2.86772 0.00000 0.00000 0.00005 0.00005 -2.86767 D37 1.76247 0.00004 0.00000 0.00005 0.00005 1.76252 D38 2.34031 -0.00003 0.00000 0.00006 0.00006 2.34038 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.573612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4473 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4569 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3735 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4566 -DE/DX = 0.0 ! ! R9 R(4,11) 1.375 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0809 -DE/DX = 0.0 ! ! R14 R(10,16) 2.4026 -DE/DX = -0.005 ! ! R15 R(10,19) 1.0813 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,15) 2.0085 -DE/DX = -0.0001 ! ! R18 R(11,18) 1.0841 -DE/DX = 0.0 ! ! R19 R(14,15) 2.1469 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4553 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4235 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8063 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4914 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5704 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3748 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0545 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5217 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4414 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6618 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2613 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7856 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5126 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6413 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0819 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2727 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.162 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9715 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8653 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.5469 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.1816 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.6226 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.5019 -DE/DX = 0.0001 ! ! A23 A(4,11,15) 99.1895 -DE/DX = -0.0005 ! ! A24 A(4,11,18) 121.925 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.6132 -DE/DX = -0.0001 ! ! A26 A(15,11,18) 97.9587 -DE/DX = 0.0004 ! ! A27 A(11,15,16) 122.7458 -DE/DX = -0.0004 ! ! A28 A(14,15,16) 114.5491 -DE/DX = -0.0003 ! ! A29 A(15,16,17) 131.0648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8665 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3303 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4383 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1763 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.435 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8827 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2715 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0568 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0284 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.7546 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.1603 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.5893 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -174.0115 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.4061 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) -1.016 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -1.1206 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -161.3014 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.9144 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 25.9048 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.3297 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.4026 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.7733 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.959 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -25.3301 -DE/DX = -0.0001 ! ! D26 D(3,4,11,15) 61.1732 -DE/DX = -0.0003 ! ! D27 D(3,4,11,18) 166.6026 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 162.4184 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -111.0783 -DE/DX = -0.0003 ! ! D30 D(5,4,11,18) -5.6489 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.4533 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.951 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3095 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2862 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -40.0094 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.3083 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 100.9824 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.0901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554415 -1.109579 0.264946 2 6 0 1.490629 -1.391089 -0.525026 3 6 0 0.516736 -0.365657 -0.890242 4 6 0 0.730081 0.979854 -0.373745 5 6 0 1.873890 1.210628 0.498058 6 6 0 2.753395 0.223137 0.793062 7 1 0 -0.827602 -1.722835 -1.869512 8 1 0 3.285347 -1.873736 0.529320 9 1 0 1.326028 -2.393307 -0.918670 10 6 0 -0.626904 -0.703352 -1.571795 11 6 0 -0.206455 1.966743 -0.572638 12 1 0 2.000110 2.218190 0.895054 13 1 0 3.617815 0.395600 1.429971 14 1 0 -0.911138 1.966433 -1.398407 15 8 0 -1.760409 1.132669 0.388449 16 16 0 -2.065815 -0.287885 0.306926 17 8 0 -1.808287 -1.353367 1.215125 18 1 0 -0.177436 2.902963 -0.026905 19 1 0 -1.225239 0.014327 -2.115978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354601 0.000000 3 C 2.457644 1.460603 0.000000 4 C 2.846375 2.494532 1.456944 0.000000 5 C 2.429160 2.821794 2.500784 1.456570 0.000000 6 C 1.447284 2.436731 2.860565 2.455170 1.354878 7 H 4.045990 2.700351 2.146659 3.459512 4.637742 8 H 1.089996 2.136728 3.457552 3.935465 3.392122 9 H 2.134910 1.089261 2.183375 3.468474 3.910961 10 C 3.695866 2.460214 1.373486 2.471824 3.768499 11 C 4.217548 3.762632 2.462512 1.374994 2.458848 12 H 3.431958 3.911917 3.473319 2.180894 1.090284 13 H 2.180290 3.396938 3.947099 3.454526 2.138693 14 H 4.923276 4.219506 2.781313 2.171836 3.453144 15 O 4.864220 4.215808 3.010884 2.608991 3.636787 16 S 4.692917 3.815429 2.847601 3.144441 4.219401 17 O 4.471626 3.729932 3.288445 3.796280 4.543862 18 H 4.862991 4.633514 3.451246 2.154584 2.710631 19 H 4.606273 3.447066 2.163630 2.791217 4.227165 6 7 8 9 10 6 C 0.000000 7 H 4.868228 0.000000 8 H 2.179314 4.763771 0.000000 9 H 3.437031 2.447806 2.491096 0.000000 10 C 4.228162 1.080861 4.592406 2.663919 0.000000 11 C 3.696757 3.959885 5.306248 4.634466 2.881753 12 H 2.134965 5.583051 4.304585 5.000988 4.639176 13 H 1.087483 5.927570 2.464060 4.306554 5.313750 14 H 4.611986 3.720164 6.006123 4.923656 2.690465 15 O 4.622271 3.757981 5.875200 4.864891 2.915195 16 S 4.870550 2.886024 5.585635 4.176061 2.402638 17 O 4.844837 3.257796 5.165871 3.931728 3.095983 18 H 4.055069 5.021546 5.925969 5.577287 3.948951 19 H 4.933117 1.799053 5.559476 3.706644 1.081297 11 12 13 14 15 11 C 0.000000 12 H 2.662006 0.000000 13 H 4.593906 2.494983 0.000000 14 H 1.085575 3.714661 5.565847 0.000000 15 O 2.008517 3.946708 5.527507 2.146923 0.000000 16 S 3.051917 4.812281 5.833698 3.053423 1.455298 17 O 4.096961 5.230904 5.705053 4.319317 2.620317 18 H 1.084055 2.461834 4.776326 1.815606 2.410864 19 H 2.689191 4.932160 6.014507 2.103399 2.794504 16 17 18 19 16 S 0.000000 17 O 1.423516 0.000000 18 H 3.722758 4.724263 0.000000 19 H 2.582318 3.647846 3.715688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554415 -1.109579 -0.264946 2 6 0 -1.490629 -1.391089 0.525026 3 6 0 -0.516736 -0.365657 0.890242 4 6 0 -0.730081 0.979854 0.373745 5 6 0 -1.873890 1.210628 -0.498058 6 6 0 -2.753395 0.223137 -0.793062 7 1 0 0.827602 -1.722835 1.869512 8 1 0 -3.285347 -1.873736 -0.529320 9 1 0 -1.326028 -2.393307 0.918670 10 6 0 0.626904 -0.703352 1.571795 11 6 0 0.206455 1.966743 0.572638 12 1 0 -2.000110 2.218190 -0.895054 13 1 0 -3.617815 0.395600 -1.429971 14 1 0 0.911138 1.966433 1.398407 15 8 0 1.760409 1.132669 -0.388449 16 16 0 2.065815 -0.287885 -0.306926 17 8 0 1.808287 -1.353367 -1.215125 18 1 0 0.177436 2.902963 0.026905 19 1 0 1.225239 0.014327 2.115978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520658 0.8070495 0.6938911 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,2.554415,-1.109579, 0.264946|C,1.490629,-1.391089,-0.525026|C,0.516736,-0.365657,-0.890242 |C,0.730081,0.979854,-0.373745|C,1.87389,1.210628,0.498058|C,2.753395, 0.223137,0.793062|H,-0.827602,-1.722835,-1.869512|H,3.285347,-1.873736 ,0.52932|H,1.326028,-2.393307,-0.91867|C,-0.626904,-0.703352,-1.571795 |C,-0.206455,1.966743,-0.572638|H,2.00011,2.21819,0.895054|H,3.617815, 0.3956,1.429971|H,-0.911138,1.966433,-1.398407|O,-1.760409,1.132669,0. 388449|S,-2.065815,-0.287885,0.306926|O,-1.808287,-1.353367,1.215125|H ,-0.177436,2.902963,-0.026905|H,-1.225239,0.014327,-2.115978||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0050074|RMSD=8.981e-009|RMSF=9.852e-0 04|Dipole=0.001778,0.5871105,-0.8889682|PG=C01 [X(C8H8O2S1)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 18:02:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene PreTS Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.554415,-1.109579,0.264946 C,0,1.490629,-1.391089,-0.525026 C,0,0.516736,-0.365657,-0.890242 C,0,0.730081,0.979854,-0.373745 C,0,1.87389,1.210628,0.498058 C,0,2.753395,0.223137,0.793062 H,0,-0.827602,-1.722835,-1.869512 H,0,3.285347,-1.873736,0.52932 H,0,1.326028,-2.393307,-0.91867 C,0,-0.626904,-0.703352,-1.571795 C,0,-0.206455,1.966743,-0.572638 H,0,2.00011,2.21819,0.895054 H,0,3.617815,0.3956,1.429971 H,0,-0.911138,1.966433,-1.398407 O,0,-1.760409,1.132669,0.388449 S,0,-2.065815,-0.287885,0.306926 O,0,-1.808287,-1.353367,1.215125 H,0,-0.177436,2.902963,-0.026905 H,0,-1.225239,0.014327,-2.115978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4569 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3735 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4566 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.375 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.4026 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.0085 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.1469 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4553 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4235 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8063 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4914 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5704 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3748 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0545 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5217 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4414 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6618 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2613 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7856 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5126 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6413 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0819 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2727 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.162 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9715 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8653 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5469 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1816 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6226 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5019 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.1895 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.925 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6132 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 97.9587 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.7458 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.5491 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.0648 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8665 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3303 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4383 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1763 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.435 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8827 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2715 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0284 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7546 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1603 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5893 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0115 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.4061 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.016 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1206 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -161.3014 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.9144 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 25.9048 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3297 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.4026 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7733 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.959 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.3301 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.1732 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.6026 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.4184 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -111.0783 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6489 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4533 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.951 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3095 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2862 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -40.0094 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.3083 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 100.9824 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.0901 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 2.554415 -1.109579 0.264946 2 6 0 1.490629 -1.391089 -0.525026 3 6 0 0.516736 -0.365657 -0.890242 4 6 0 0.730081 0.979854 -0.373745 5 6 0 1.873890 1.210628 0.498058 6 6 0 2.753395 0.223137 0.793062 7 1 0 -0.827602 -1.722835 -1.869512 8 1 0 3.285347 -1.873736 0.529320 9 1 0 1.326028 -2.393307 -0.918670 10 6 0 -0.626904 -0.703352 -1.571795 11 6 0 -0.206455 1.966743 -0.572638 12 1 0 2.000110 2.218190 0.895054 13 1 0 3.617815 0.395600 1.429971 14 1 0 -0.911138 1.966433 -1.398407 15 8 0 -1.760409 1.132669 0.388449 16 16 0 -2.065815 -0.287885 0.306926 17 8 0 -1.808287 -1.353367 1.215125 18 1 0 -0.177436 2.902963 -0.026905 19 1 0 -1.225239 0.014327 -2.115978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354601 0.000000 3 C 2.457644 1.460603 0.000000 4 C 2.846375 2.494532 1.456944 0.000000 5 C 2.429160 2.821794 2.500784 1.456570 0.000000 6 C 1.447284 2.436731 2.860565 2.455170 1.354878 7 H 4.045990 2.700351 2.146659 3.459512 4.637742 8 H 1.089996 2.136728 3.457552 3.935465 3.392122 9 H 2.134910 1.089261 2.183375 3.468474 3.910961 10 C 3.695866 2.460214 1.373486 2.471824 3.768499 11 C 4.217548 3.762632 2.462512 1.374994 2.458848 12 H 3.431958 3.911917 3.473319 2.180894 1.090284 13 H 2.180290 3.396938 3.947099 3.454526 2.138693 14 H 4.923276 4.219506 2.781313 2.171836 3.453144 15 O 4.864220 4.215808 3.010884 2.608991 3.636787 16 S 4.692917 3.815429 2.847601 3.144441 4.219401 17 O 4.471626 3.729932 3.288445 3.796280 4.543862 18 H 4.862991 4.633514 3.451246 2.154584 2.710631 19 H 4.606273 3.447066 2.163630 2.791217 4.227165 6 7 8 9 10 6 C 0.000000 7 H 4.868228 0.000000 8 H 2.179314 4.763771 0.000000 9 H 3.437031 2.447806 2.491096 0.000000 10 C 4.228162 1.080861 4.592406 2.663919 0.000000 11 C 3.696757 3.959885 5.306248 4.634466 2.881753 12 H 2.134965 5.583051 4.304585 5.000988 4.639176 13 H 1.087483 5.927570 2.464060 4.306554 5.313750 14 H 4.611986 3.720164 6.006123 4.923656 2.690465 15 O 4.622271 3.757981 5.875200 4.864891 2.915195 16 S 4.870550 2.886024 5.585635 4.176061 2.402638 17 O 4.844837 3.257796 5.165871 3.931728 3.095983 18 H 4.055069 5.021546 5.925969 5.577287 3.948951 19 H 4.933117 1.799053 5.559476 3.706644 1.081297 11 12 13 14 15 11 C 0.000000 12 H 2.662006 0.000000 13 H 4.593906 2.494983 0.000000 14 H 1.085575 3.714661 5.565847 0.000000 15 O 2.008517 3.946708 5.527507 2.146923 0.000000 16 S 3.051917 4.812281 5.833698 3.053423 1.455298 17 O 4.096961 5.230904 5.705053 4.319317 2.620317 18 H 1.084055 2.461834 4.776326 1.815606 2.410864 19 H 2.689191 4.932160 6.014507 2.103399 2.794504 16 17 18 19 16 S 0.000000 17 O 1.423516 0.000000 18 H 3.722758 4.724263 0.000000 19 H 2.582318 3.647846 3.715688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554415 -1.109579 -0.264946 2 6 0 -1.490629 -1.391089 0.525026 3 6 0 -0.516736 -0.365657 0.890242 4 6 0 -0.730081 0.979854 0.373745 5 6 0 -1.873890 1.210628 -0.498058 6 6 0 -2.753395 0.223137 -0.793062 7 1 0 0.827602 -1.722835 1.869512 8 1 0 -3.285347 -1.873736 -0.529320 9 1 0 -1.326028 -2.393307 0.918670 10 6 0 0.626904 -0.703352 1.571795 11 6 0 0.206455 1.966743 0.572638 12 1 0 -2.000110 2.218190 -0.895054 13 1 0 -3.617815 0.395600 -1.429971 14 1 0 0.911138 1.966433 1.398407 15 8 0 1.760409 1.132669 -0.388449 16 16 0 2.065815 -0.287885 -0.306926 17 8 0 1.808287 -1.353367 -1.215125 18 1 0 0.177436 2.902963 0.026905 19 1 0 1.225239 0.014327 2.115978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520658 0.8070495 0.6938911 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.827144683068 -2.096800726254 -0.500675358529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.816880449097 -2.628777416657 0.992155374119 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 -0.976489505544 -0.690991665066 1.682313593467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.379653270626 1.851655611004 0.706275715010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.541139053528 2.287755147808 -0.941193196819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.203162530889 0.421667505475 -1.498669964924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.563941288991 -3.255686255506 3.532865703617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.208405903467 -3.540848256607 -1.000269815185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.505829531187 -4.522694944580 1.736034727972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.184676925025 -1.329142609743 2.970262108513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.390143177884 3.716605644278 1.082129014758 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 -3.779660393300 4.191771376272 -1.691406912670 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 -6.836679613041 0.747575251492 -2.702253546494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.721801058417 3.716019904207 2.642606273784 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 3.326690749793 2.140434375173 -0.734062205119 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.903824600385 -0.544023609284 -0.580006061588 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 3.417167322282 -2.557492816224 -2.296253445749 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.335305115550 5.485805041318 0.050843103079 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 2.315366134331 0.027074215288 3.998618944685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1364729187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene PreTS Opt 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) = -0.500737967951E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=4.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.62D-02 Max=8.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.58D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.99D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.50D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.45D-04 Max=3.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.27D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.46D-05 Max=5.02D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.55D-06 Max=1.05D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.50D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.51D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.32D-07 Max=8.08D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.21D-09 Max=4.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.24 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 -- -1.16929 -1.09751 -1.08446 -1.01344 -0.98691 Alpha occ. eigenvalues -- -0.90057 -0.84426 -0.77132 -0.74983 -0.71336 Alpha occ. eigenvalues -- -0.63114 -0.60890 -0.58897 -0.56789 -0.54568 Alpha occ. eigenvalues -- -0.53567 -0.52472 -0.51737 -0.50972 -0.49442 Alpha occ. eigenvalues -- -0.47803 -0.45338 -0.44402 -0.43186 -0.42723 Alpha occ. eigenvalues -- -0.39701 -0.37489 -0.34293 -0.30813 Alpha virt. eigenvalues -- -0.03040 -0.01375 0.01958 0.03322 0.04578 Alpha virt. eigenvalues -- 0.09476 0.10305 0.14411 0.14593 0.16260 Alpha virt. eigenvalues -- 0.17231 0.18435 0.18899 0.19562 0.20847 Alpha virt. eigenvalues -- 0.20994 0.21250 0.21602 0.21702 0.22550 Alpha virt. eigenvalues -- 0.22783 0.22930 0.23658 0.28020 0.28995 Alpha virt. eigenvalues -- 0.29544 0.30168 0.33166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16929 -1.09751 -1.08446 -1.01344 -0.98691 1 1 C 1S 0.01434 -0.23134 -0.23106 0.37707 -0.14738 2 1PX 0.00811 -0.06639 -0.05780 0.01955 -0.08312 3 1PY 0.00430 -0.05813 -0.05306 0.06452 0.08480 4 1PZ 0.00326 -0.02710 -0.02311 -0.00499 -0.08002 5 2 C 1S 0.03054 -0.25459 -0.23037 0.15684 -0.36441 6 1PX 0.01297 -0.00166 0.01616 -0.15070 -0.04542 7 1PY 0.01305 -0.09064 -0.07110 0.00097 -0.01872 8 1PZ 0.00072 0.02560 0.03125 -0.09778 -0.02333 9 3 C 1S 0.08410 -0.33817 -0.21785 -0.26401 -0.32104 10 1PX 0.03061 0.02205 0.05339 -0.15065 -0.03516 11 1PY 0.00669 -0.03915 -0.00112 -0.08094 0.18383 12 1PZ -0.00864 0.03746 0.03623 -0.06125 -0.06002 13 4 C 1S 0.06155 -0.34696 -0.20144 -0.28507 0.27824 14 1PX 0.02249 -0.00144 0.05253 -0.16792 -0.03297 15 1PY -0.01638 0.04897 0.04866 -0.04316 0.19440 16 1PZ 0.00359 0.00408 0.01584 -0.08511 -0.09111 17 5 C 1S 0.02042 -0.26216 -0.22233 0.13752 0.38548 18 1PX 0.00931 -0.02902 -0.00036 -0.13597 0.02630 19 1PY -0.00699 0.07638 0.07376 -0.10394 0.01019 20 1PZ 0.00596 -0.04165 -0.02469 -0.05848 0.01551 21 6 C 1S 0.01250 -0.22931 -0.22552 0.36279 0.18690 22 1PX 0.00727 -0.07763 -0.06638 0.03529 0.05496 23 1PY -0.00054 0.00520 0.00977 -0.05198 0.13137 24 1PZ 0.00427 -0.05346 -0.04801 0.03975 -0.00189 25 7 H 1S 0.02910 -0.05150 -0.02998 -0.10069 -0.14226 26 8 H 1S 0.00292 -0.06574 -0.06945 0.14431 -0.05988 27 9 H 1S 0.01085 -0.07706 -0.07079 0.04093 -0.16720 28 10 C 1S 0.08351 -0.16984 -0.07256 -0.29820 -0.31419 29 1PX 0.00207 0.06950 0.05379 0.06625 0.09894 30 1PY 0.01559 -0.04129 0.00128 -0.05877 0.02103 31 1PZ -0.03981 0.04606 0.02552 0.04141 0.04550 32 11 C 1S 0.04098 -0.20330 -0.05128 -0.35163 0.30600 33 1PX 0.00170 0.04165 0.05656 0.04985 -0.08571 34 1PY -0.02937 0.08103 0.02066 0.08277 -0.02223 35 1PZ -0.00307 0.01268 0.00160 -0.01339 -0.04197 36 12 H 1S 0.00581 -0.08256 -0.06768 0.03150 0.17888 37 13 H 1S 0.00241 -0.06452 -0.06700 0.13721 0.07529 38 14 H 1S 0.02408 -0.08599 -0.00263 -0.15630 0.09380 39 15 O 1S 0.38495 -0.32650 0.54046 0.14360 0.02971 40 1PX 0.02379 0.00732 0.04547 0.06617 -0.02888 41 1PY -0.22964 0.08086 -0.16680 -0.06603 0.02073 42 1PZ -0.00597 -0.03934 0.02163 -0.03783 0.00611 43 16 S 1S 0.62369 0.02649 0.07571 0.03934 -0.00944 44 1PX -0.12198 0.02843 -0.00928 0.03346 0.01431 45 1PY 0.00662 -0.26036 0.36213 0.08119 -0.00098 46 1PZ -0.18718 -0.12524 0.08676 -0.04446 -0.04235 47 1D 0 -0.02142 0.01989 -0.03355 -0.01127 -0.00010 48 1D+1 0.01212 0.00980 -0.00661 0.00384 0.00398 49 1D-1 0.05828 0.03796 -0.03932 -0.00506 0.00733 50 1D+2 -0.07982 0.00223 -0.02782 -0.01907 -0.00347 51 1D-2 -0.00331 0.02231 -0.02982 -0.00454 -0.00164 52 17 O 1S 0.49304 0.37350 -0.38922 -0.03037 0.05501 53 1PX 0.03285 0.03368 -0.02593 0.00773 0.00780 54 1PY 0.22248 0.08474 -0.06375 0.00864 0.01187 55 1PZ 0.16050 0.08113 -0.08341 -0.01290 -0.00129 56 18 H 1S 0.00977 -0.06856 -0.01759 -0.12397 0.14503 57 19 H 1S 0.03963 -0.07220 -0.01175 -0.13656 -0.09883 6 7 8 9 10 O O O O O Eigenvalues -- -0.90057 -0.84426 -0.77132 -0.74983 -0.71336 1 1 C 1S 0.31221 0.26275 0.11663 0.12585 0.20544 2 1PX 0.07283 -0.16484 -0.13267 0.00453 -0.05540 3 1PY -0.14468 0.06542 0.14175 -0.11440 -0.13211 4 1PZ 0.09237 -0.13114 -0.12882 0.03508 0.00373 5 2 C 1S 0.27653 -0.20337 -0.30023 -0.01013 -0.13435 6 1PX -0.16749 -0.11262 -0.02546 -0.14000 -0.19798 7 1PY -0.04874 -0.06616 0.18163 -0.07870 -0.05584 8 1PZ -0.09367 -0.06146 -0.06701 -0.07747 -0.11242 9 3 C 1S -0.14651 -0.17141 0.18464 -0.17090 -0.14319 10 1PX -0.14086 0.22372 0.00224 0.04960 0.10367 11 1PY 0.02235 -0.01616 0.31372 0.05433 0.13734 12 1PZ -0.08333 0.13543 -0.08027 -0.01256 0.04927 13 4 C 1S 0.09251 -0.21177 0.23043 0.10832 0.17592 14 1PX 0.14444 0.17383 0.08719 -0.06528 -0.12022 15 1PY 0.13854 0.12771 -0.25022 0.10260 0.04430 16 1PZ 0.04593 0.07059 0.14072 -0.06638 -0.09896 17 5 C 1S -0.30355 -0.16382 -0.28159 0.08516 0.10894 18 1PX 0.13251 -0.15354 0.05601 0.12567 0.20225 19 1PY 0.06000 -0.03998 -0.16859 0.08375 0.08391 20 1PZ 0.06866 -0.09653 0.09142 0.06298 0.11414 21 6 C 1S -0.24937 0.31435 0.09585 -0.15384 -0.20223 22 1PX -0.04543 -0.12398 -0.07248 0.04313 0.06926 23 1PY -0.20756 -0.13989 -0.22922 -0.03853 -0.10462 24 1PZ 0.03057 -0.04337 0.02107 0.04070 0.07943 25 7 H 1S -0.14426 0.16168 -0.17585 0.06927 0.15352 26 8 H 1S 0.15653 0.17419 0.06541 0.09778 0.17336 27 9 H 1S 0.11534 -0.07639 -0.25237 0.00936 -0.07227 28 10 C 1S -0.32491 0.33010 -0.16218 0.09414 0.24544 29 1PX 0.03298 0.08989 -0.05647 0.15532 0.12380 30 1PY 0.00065 0.01830 0.14699 -0.00190 0.00030 31 1PZ 0.01369 0.05917 -0.07648 0.03031 0.13392 32 11 C 1S 0.37408 0.26176 -0.14988 -0.06913 -0.21967 33 1PX -0.01042 0.09725 -0.04846 -0.14166 -0.11494 34 1PY 0.00445 0.05601 -0.17879 -0.03953 -0.12152 35 1PZ -0.00184 0.05457 0.04626 -0.01313 -0.08560 36 12 H 1S -0.12689 -0.06237 -0.24622 0.06264 0.05761 37 13 H 1S -0.11985 0.20004 0.04943 -0.10793 -0.16458 38 14 H 1S 0.16133 0.18955 -0.07498 -0.08975 -0.17871 39 15 O 1S 0.05694 -0.03790 -0.08064 -0.43832 0.25481 40 1PX -0.04788 -0.05509 0.01567 0.08282 -0.00877 41 1PY 0.04890 0.04129 -0.06592 -0.27236 0.12807 42 1PZ 0.01869 0.06286 -0.01185 0.00647 -0.03997 43 16 S 1S -0.04367 0.02202 0.04012 0.44041 -0.27489 44 1PX 0.01149 -0.03028 -0.00431 0.02022 -0.01972 45 1PY -0.00183 -0.03874 0.01747 0.00642 0.00147 46 1PZ -0.04534 0.07151 -0.01245 0.08286 -0.00130 47 1D 0 0.00009 0.00722 -0.00231 -0.00017 0.00054 48 1D+1 0.00427 -0.00486 0.00018 -0.00450 -0.00091 49 1D-1 0.00881 0.00416 -0.00180 -0.01369 -0.00273 50 1D+2 -0.00158 0.01052 0.00060 0.00607 -0.00620 51 1D-2 -0.00218 0.00082 -0.00230 -0.00040 0.00123 52 17 O 1S 0.06697 -0.00701 -0.04736 -0.42231 0.27602 53 1PX 0.00507 -0.00852 0.00181 0.03599 -0.03453 54 1PY 0.00359 -0.00890 0.02056 0.14719 -0.13395 55 1PZ -0.01012 0.01979 0.00488 0.14752 -0.10622 56 18 H 1S 0.17328 0.13026 -0.17628 -0.05027 -0.14022 57 19 H 1S -0.13106 0.21385 -0.06772 0.10317 0.18772 11 12 13 14 15 O O O O O Eigenvalues -- -0.63114 -0.60890 -0.58897 -0.56789 -0.54568 1 1 C 1S -0.03385 -0.02661 0.18327 0.02159 -0.02825 2 1PX 0.26332 0.10521 -0.11259 -0.03873 -0.11147 3 1PY 0.21038 -0.25252 -0.13241 -0.01372 -0.09858 4 1PZ 0.11762 0.14547 -0.04709 0.06533 -0.00984 5 2 C 1S -0.00919 0.07993 -0.18008 -0.01412 0.00276 6 1PX -0.10298 -0.20132 -0.04032 -0.07239 0.01721 7 1PY 0.22833 -0.19396 0.18172 0.05789 -0.07639 8 1PZ -0.12945 -0.07387 -0.09935 0.06415 0.08359 9 3 C 1S -0.10169 -0.02996 0.20268 0.05991 0.01426 10 1PX -0.14343 0.08929 0.15863 -0.08971 -0.10080 11 1PY 0.06172 0.26474 -0.03221 0.06748 0.10511 12 1PZ -0.10030 -0.00778 0.05795 0.19156 -0.00100 13 4 C 1S -0.09253 -0.02367 -0.20734 -0.01818 0.07948 14 1PX -0.12761 0.16243 -0.10955 -0.11969 -0.07938 15 1PY -0.15407 -0.16903 -0.14215 0.02408 -0.10723 16 1PZ -0.02878 0.16894 -0.06420 0.21245 0.04007 17 5 C 1S -0.00090 0.08344 0.17255 0.01891 0.00478 18 1PX -0.01846 -0.22992 0.00177 -0.08408 0.02528 19 1PY -0.27139 0.04111 0.20553 0.06080 -0.00317 20 1PZ 0.07420 -0.16597 -0.07787 0.05382 0.05440 21 6 C 1S -0.04310 -0.02882 -0.19100 -0.02357 -0.00383 22 1PX 0.30144 0.02584 0.12960 -0.02389 -0.09757 23 1PY -0.00562 0.30250 -0.03415 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38 39 40 36 12 H 1S 0.85866 37 13 H 1S 0.00000 0.84703 38 14 H 1S 0.00000 0.00000 0.85296 39 15 O 1S 0.00000 0.00000 0.00000 1.88417 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61386 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 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42730 42 1PZ 0.00000 1.70567 43 16 S 1S 0.00000 0.00000 1.88013 44 1PX 0.00000 0.00000 0.00000 0.83211 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77688 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85242 47 1D 0 0.00000 0.06894 48 1D+1 0.00000 0.00000 0.01753 49 1D-1 0.00000 0.00000 0.00000 0.13757 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.17824 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07600 52 17 O 1S 0.00000 1.87415 53 1PX 0.00000 0.00000 1.63811 54 1PY 0.00000 0.00000 0.00000 1.48001 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61501 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 0.85404 57 19 H 1S 0.00000 0.82995 Gross orbital populations: 1 1 1 C 1S 1.10793 2 1PX 0.99772 3 1PY 1.00563 4 1PZ 0.94678 5 2 C 1S 1.11256 6 1PX 1.01269 7 1PY 1.06866 8 1PZ 1.05150 9 3 C 1S 1.08831 10 1PX 0.90105 11 1PY 0.92985 12 1PZ 0.88442 13 4 C 1S 1.08675 14 1PX 1.01321 15 1PY 0.99381 16 1PZ 1.07435 17 5 C 1S 1.10824 18 1PX 0.96015 19 1PY 1.04502 20 1PZ 0.95818 21 6 C 1S 1.10540 22 1PX 1.06242 23 1PY 0.98809 24 1PZ 1.05986 25 7 H 1S 0.82819 26 8 H 1S 0.85872 27 9 H 1S 0.83942 28 10 C 1S 1.12680 29 1PX 1.09740 30 1PY 1.16670 31 1PZ 1.14422 32 11 C 1S 1.13747 33 1PX 0.92155 34 1PY 1.02299 35 1PZ 0.99323 36 12 H 1S 0.85866 37 13 H 1S 0.84703 38 14 H 1S 0.85296 39 15 O 1S 1.88417 40 1PX 1.61386 41 1PY 1.42730 42 1PZ 1.70567 43 16 S 1S 1.88013 44 1PX 0.83211 45 1PY 0.77688 46 1PZ 0.85242 47 1D 0 0.06894 48 1D+1 0.01753 49 1D-1 0.13757 50 1D+2 0.17824 51 1D-2 0.07600 52 17 O 1S 1.87415 53 1PX 1.63811 54 1PY 1.48001 55 1PZ 1.61501 56 18 H 1S 0.85404 57 19 H 1S 0.82995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803627 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071591 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839424 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.535130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075246 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858656 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847029 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852959 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631003 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819820 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854037 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829946 Mulliken charges: 1 1 C -0.058047 2 C -0.245417 3 C 0.196373 4 C -0.168122 5 C -0.071591 6 C -0.215766 7 H 0.171813 8 H 0.141281 9 H 0.160576 10 C -0.535130 11 C -0.075246 12 H 0.141344 13 H 0.152971 14 H 0.147041 15 O -0.631003 16 S 1.180180 17 O -0.607276 18 H 0.145963 19 H 0.170054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083234 2 C -0.084841 3 C 0.196373 4 C -0.168122 5 C 0.069753 6 C -0.062794 10 C -0.193262 11 C 0.217758 15 O -0.631003 16 S 1.180180 17 O -0.607276 APT charges: 1 1 C 0.096299 2 C -0.376263 3 C 0.427891 4 C -0.440182 5 C 0.027790 6 C -0.409859 7 H 0.220773 8 H 0.170357 9 H 0.180879 10 C -0.815541 11 C 0.113072 12 H 0.157599 13 H 0.194507 14 H 0.126047 15 O -0.559534 16 S 1.109327 17 O -0.587380 18 H 0.181321 19 H 0.182866 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.266656 2 C -0.195383 3 C 0.427891 4 C -0.440182 5 C 0.185389 6 C -0.215353 10 C -0.411902 11 C 0.420440 15 O -0.559534 16 S 1.109327 17 O -0.587380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0045 Y= 1.4923 Z= 2.2595 Tot= 2.7078 N-N= 3.411364729187D+02 E-N=-6.108578193339D+02 KE=-3.439931547647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169291 -0.906516 2 O -1.097507 -1.029710 3 O -1.084463 -0.948486 4 O -1.013442 -1.015057 5 O -0.986914 -1.004338 6 O -0.900570 -0.909999 7 O -0.844262 -0.861644 8 O -0.771322 -0.776819 9 O -0.749828 -0.652731 10 O -0.713361 -0.690586 11 O -0.631136 -0.622655 12 O -0.608903 -0.580522 13 O -0.588968 -0.605822 14 O -0.567890 -0.456631 15 O -0.545680 -0.405460 16 O -0.535668 -0.429412 17 O -0.524718 -0.526178 18 O -0.517369 -0.449993 19 O -0.509722 -0.516646 20 O -0.494419 -0.485123 21 O -0.478032 -0.439310 22 O -0.453382 -0.430730 23 O -0.444020 -0.348669 24 O -0.431856 -0.404986 25 O -0.427231 -0.317377 26 O -0.397009 -0.383115 27 O -0.374890 -0.370103 28 O -0.342932 -0.288873 29 O -0.308127 -0.342165 30 V -0.030405 -0.297175 31 V -0.013745 -0.159881 32 V 0.019577 -0.126401 33 V 0.033219 -0.274698 34 V 0.045780 -0.212087 35 V 0.094759 -0.196421 36 V 0.103047 -0.075309 37 V 0.144107 -0.216049 38 V 0.145927 -0.210519 39 V 0.162598 -0.227844 40 V 0.172307 -0.198408 41 V 0.184346 -0.223226 42 V 0.188989 -0.202779 43 V 0.195619 -0.213409 44 V 0.208470 -0.226161 45 V 0.209943 -0.232914 46 V 0.212503 -0.259118 47 V 0.216016 -0.240673 48 V 0.217021 -0.242993 49 V 0.225504 -0.220729 50 V 0.227834 -0.215417 51 V 0.229295 -0.233972 52 V 0.236584 -0.245268 53 V 0.280197 -0.062580 54 V 0.289950 -0.120881 55 V 0.295441 -0.097585 56 V 0.301679 -0.102358 57 V 0.331662 -0.039013 Total kinetic energy from orbitals=-3.439931547647D+01 Exact polarizability: 130.689 2.008 124.117 17.310 -3.379 63.903 Approx polarizability: 99.896 4.575 122.623 18.463 2.139 54.003 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 --- -400.5600 -0.4577 -0.0435 -0.0106 1.3418 16.1679 Low frequencies --- 20.6686 65.1180 83.4370 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 50.1461550 14.9082698 44.3049776 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 -- -400.5599 65.0197 83.3894 Red. masses -- 7.9359 7.7467 5.1602 Frc consts -- 0.7502 0.0193 0.0211 IR Inten -- 30.6985 1.7040 0.1278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.13 0.07 0.01 -0.21 0.04 0.20 2 6 0.02 0.02 0.02 -0.04 0.00 -0.13 -0.20 0.02 0.18 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.10 -0.06 -0.04 0.00 4 6 0.02 -0.08 -0.05 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.04 0.00 0.03 -0.16 0.09 0.14 0.07 -0.07 -0.16 6 6 0.00 -0.01 0.02 -0.21 0.12 0.18 -0.04 -0.02 -0.02 7 1 0.18 0.00 -0.27 -0.02 -0.06 -0.16 -0.09 -0.08 -0.02 8 1 0.00 0.01 0.02 -0.15 0.08 0.01 -0.33 0.10 0.36 9 1 0.01 0.02 0.02 0.03 -0.05 -0.27 -0.31 0.06 0.33 10 6 0.23 0.01 -0.27 -0.03 -0.04 -0.11 -0.05 -0.08 -0.04 11 6 0.36 -0.18 -0.25 -0.02 -0.02 -0.06 0.00 -0.06 -0.03 12 1 0.03 0.00 0.03 -0.21 0.12 0.24 0.20 -0.12 -0.32 13 1 0.00 0.03 0.03 -0.30 0.18 0.32 -0.01 -0.02 -0.06 14 1 -0.09 0.04 0.15 0.04 -0.05 -0.11 -0.09 -0.04 0.05 15 8 -0.31 0.12 0.17 -0.08 -0.03 -0.14 0.08 0.03 0.12 16 16 -0.09 0.00 0.13 0.10 0.02 0.03 0.08 0.02 -0.01 17 8 -0.03 0.04 0.02 0.44 -0.16 0.15 0.17 0.14 -0.16 18 1 0.38 -0.23 -0.35 -0.04 -0.01 -0.04 0.04 -0.07 -0.04 19 1 -0.05 -0.01 0.08 -0.07 -0.06 -0.04 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 121.5315 172.6622 214.6020 Red. masses -- 6.7822 8.8330 4.6842 Frc consts -- 0.0590 0.1552 0.1271 IR Inten -- 3.3771 1.8094 29.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 0.14 -0.04 -0.08 0.01 -0.02 -0.07 2 6 -0.09 0.03 0.15 0.07 0.07 0.05 0.00 -0.06 -0.06 3 6 -0.04 -0.02 0.14 -0.03 0.14 0.10 -0.05 -0.05 0.08 4 6 0.02 -0.01 0.14 -0.08 0.11 0.06 0.08 -0.08 -0.04 5 6 0.16 0.01 -0.02 -0.11 0.05 0.09 0.03 -0.01 0.05 6 6 0.20 0.01 -0.17 0.02 -0.04 -0.02 -0.04 0.04 0.09 7 1 -0.03 -0.09 0.03 -0.04 0.20 0.20 -0.25 0.02 0.44 8 1 0.03 0.07 -0.08 0.27 -0.12 -0.20 0.06 -0.02 -0.19 9 1 -0.24 0.06 0.28 0.12 0.09 0.08 0.03 -0.09 -0.17 10 6 -0.02 -0.08 0.08 -0.02 0.17 0.10 -0.21 -0.02 0.33 11 6 0.06 -0.04 0.17 -0.03 0.11 -0.08 0.19 -0.14 -0.18 12 1 0.24 0.00 -0.06 -0.24 0.07 0.18 0.03 0.01 0.11 13 1 0.34 0.00 -0.36 0.02 -0.10 -0.04 -0.11 0.11 0.21 14 1 0.05 -0.09 0.17 -0.03 0.19 -0.08 0.11 -0.05 -0.11 15 8 -0.29 0.02 -0.18 -0.07 -0.16 0.16 0.01 0.06 -0.08 16 16 -0.10 0.07 -0.11 -0.10 -0.18 0.03 0.00 0.06 -0.01 17 8 0.20 -0.11 0.04 0.30 0.06 -0.38 0.00 0.10 -0.05 18 1 0.06 -0.01 0.23 0.00 0.03 -0.21 0.22 -0.19 -0.27 19 1 0.07 -0.12 0.03 0.00 0.21 0.03 -0.17 0.02 0.22 7 8 9 A A A Frequencies -- 245.3225 290.6196 302.7946 Red. masses -- 4.0346 12.6844 9.4821 Frc consts -- 0.1431 0.6312 0.5122 IR Inten -- 2.6274 91.2606 33.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.03 -0.04 -0.06 0.03 -0.06 -0.03 2 6 -0.15 0.04 0.16 -0.01 0.01 0.01 -0.04 -0.01 0.07 3 6 -0.10 0.02 0.10 -0.05 0.05 0.03 0.00 -0.01 0.00 4 6 -0.09 0.01 0.10 -0.02 0.01 -0.05 0.07 0.01 0.01 5 6 -0.14 0.04 0.17 -0.06 0.00 0.01 -0.01 -0.02 0.10 6 6 0.04 -0.04 -0.11 -0.05 -0.02 0.03 0.05 -0.04 0.00 7 1 0.02 -0.06 -0.18 -0.04 0.15 0.15 -0.03 -0.26 -0.31 8 1 0.14 -0.09 -0.29 0.11 -0.08 -0.15 0.05 -0.06 -0.07 9 1 -0.28 0.10 0.34 0.02 0.02 0.02 -0.10 0.02 0.19 10 6 0.01 -0.03 -0.09 -0.06 0.11 0.06 0.02 -0.18 -0.11 11 6 0.04 -0.05 -0.11 0.08 -0.05 -0.04 0.03 0.06 -0.12 12 1 -0.28 0.10 0.38 -0.13 0.02 0.07 -0.11 0.01 0.21 13 1 0.12 -0.06 -0.24 -0.11 -0.01 0.11 0.06 -0.03 -0.01 14 1 0.08 0.00 -0.15 -0.20 0.02 0.22 0.15 0.15 -0.23 15 8 0.07 0.00 -0.04 0.06 0.10 0.55 0.42 0.18 -0.05 16 16 0.14 0.01 -0.01 0.00 0.08 -0.36 -0.34 0.05 0.04 17 8 -0.07 0.03 0.02 0.05 -0.33 0.18 0.16 -0.05 0.05 18 1 0.06 -0.11 -0.22 0.22 -0.10 -0.12 -0.07 0.02 -0.18 19 1 0.05 -0.08 -0.09 0.05 0.17 -0.16 0.07 -0.33 0.02 10 11 12 A A A Frequencies -- 352.0220 421.2634 437.6469 Red. masses -- 2.7611 2.6720 2.5456 Frc consts -- 0.2016 0.2794 0.2873 IR Inten -- 15.9554 3.8279 6.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.06 -0.10 -0.01 -0.10 -0.01 0.15 2 6 -0.04 -0.03 0.02 0.03 0.06 0.05 0.09 -0.02 -0.12 3 6 -0.06 -0.01 -0.04 -0.05 0.15 -0.02 -0.01 0.05 -0.05 4 6 -0.04 -0.01 -0.03 0.01 0.14 -0.09 -0.07 0.10 0.10 5 6 -0.05 0.01 0.00 -0.03 -0.01 -0.08 -0.07 0.01 0.07 6 6 -0.02 -0.02 -0.01 -0.04 -0.08 0.09 0.09 -0.08 -0.11 7 1 0.18 0.32 0.15 -0.35 -0.21 -0.21 -0.11 -0.05 -0.09 8 1 -0.02 -0.02 -0.02 0.19 -0.19 -0.11 -0.30 0.07 0.48 9 1 -0.04 -0.01 0.05 0.13 0.10 0.12 0.22 -0.04 -0.22 10 6 0.02 0.23 -0.04 -0.12 -0.11 -0.05 -0.08 -0.01 0.02 11 6 0.10 -0.17 0.16 0.12 0.01 0.09 0.09 -0.01 -0.02 12 1 -0.07 0.02 0.03 -0.12 -0.06 -0.16 -0.12 0.00 0.05 13 1 -0.02 -0.03 -0.02 -0.15 -0.10 0.23 0.31 -0.19 -0.43 14 1 0.05 -0.46 0.21 0.03 -0.24 0.18 0.12 -0.06 -0.04 15 8 0.10 0.03 -0.07 -0.02 -0.01 -0.02 0.02 0.01 0.01 16 16 -0.03 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.26 -0.05 0.37 0.32 0.10 0.25 0.16 -0.02 -0.04 19 1 -0.11 0.43 -0.12 0.05 -0.35 0.06 -0.12 -0.08 0.14 13 14 15 A A A Frequencies -- 449.6975 493.2007 558.8315 Red. masses -- 2.8745 4.8876 6.7592 Frc consts -- 0.3425 0.7005 1.2437 IR Inten -- 9.5625 1.1823 1.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.10 0.17 0.05 -0.23 -0.07 -0.15 2 6 0.02 -0.02 -0.07 0.14 0.15 0.01 -0.10 0.31 -0.14 3 6 -0.15 0.05 0.20 0.14 0.04 0.14 0.14 0.06 0.05 4 6 -0.11 0.04 0.20 -0.17 -0.08 -0.05 0.15 0.03 0.07 5 6 0.10 -0.06 -0.10 -0.16 0.03 -0.11 0.01 -0.34 0.11 6 6 -0.05 0.02 0.07 -0.16 0.05 -0.14 -0.23 -0.11 -0.12 7 1 0.16 0.00 -0.27 -0.01 -0.20 -0.05 0.11 0.03 0.14 8 1 0.09 -0.05 -0.19 0.17 0.06 0.16 -0.10 -0.23 -0.01 9 1 0.23 -0.11 -0.39 0.09 0.09 -0.10 -0.13 0.31 -0.08 10 6 0.02 0.04 -0.08 0.13 -0.12 0.12 0.13 0.02 0.10 11 6 0.01 -0.02 -0.02 -0.07 -0.22 -0.01 0.11 0.11 0.08 12 1 0.35 -0.17 -0.46 -0.05 0.05 -0.08 0.00 -0.31 0.12 13 1 -0.04 0.05 0.07 -0.16 -0.11 -0.17 -0.16 0.15 -0.12 14 1 -0.02 0.10 0.00 -0.14 -0.39 0.07 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.04 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.10 -0.14 -0.24 0.12 -0.17 0.07 0.06 0.12 0.11 19 1 0.00 0.01 -0.01 0.25 -0.31 0.22 0.13 0.02 0.10 16 17 18 A A A Frequencies -- 706.0620 719.0637 746.9069 Red. masses -- 1.6736 1.4769 1.1065 Frc consts -- 0.4916 0.4499 0.3637 IR Inten -- 0.4256 27.3916 6.7080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.02 3 6 -0.08 0.03 0.14 0.07 -0.02 -0.10 -0.02 0.00 0.03 4 6 0.08 -0.04 -0.12 -0.07 0.04 0.11 0.02 -0.01 -0.03 5 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 6 6 0.02 -0.01 -0.03 -0.03 0.01 0.03 -0.01 0.00 0.01 7 1 -0.24 0.05 0.34 -0.31 0.07 0.53 0.17 -0.03 -0.27 8 1 0.03 -0.02 -0.07 0.10 -0.05 -0.14 0.07 -0.03 -0.10 9 1 0.26 -0.13 -0.43 -0.02 0.02 0.05 0.06 -0.03 -0.09 10 6 0.02 -0.02 -0.06 0.00 -0.03 -0.02 0.00 0.02 0.01 11 6 -0.01 0.02 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.05 12 1 -0.10 0.04 0.15 0.20 -0.09 -0.32 0.07 -0.03 -0.11 13 1 0.11 -0.04 -0.16 0.06 -0.04 -0.11 0.07 -0.03 -0.11 14 1 -0.01 -0.04 0.01 0.24 -0.09 -0.21 0.40 -0.23 -0.35 15 8 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.03 16 16 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.04 0.08 0.12 -0.15 0.06 0.12 -0.39 0.26 0.45 19 1 0.41 -0.02 -0.47 0.26 0.04 -0.38 -0.16 -0.01 0.22 19 20 21 A A A Frequencies -- 811.9659 822.5721 848.4244 Red. masses -- 1.2827 5.8034 2.9427 Frc consts -- 0.4982 2.3135 1.2480 IR Inten -- 31.1539 3.4638 60.8287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.23 -0.25 -0.08 0.02 0.02 0.00 2 6 -0.03 0.02 0.05 -0.09 0.17 -0.12 0.05 0.12 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.05 0.08 -0.04 4 6 0.02 -0.02 -0.04 -0.10 -0.02 -0.06 -0.03 -0.11 0.02 5 6 -0.03 0.02 0.05 0.02 0.23 -0.05 0.08 -0.05 0.06 6 6 -0.03 0.01 0.05 0.27 -0.06 0.20 0.06 -0.02 0.02 7 1 0.05 -0.01 -0.04 0.07 -0.06 -0.02 -0.52 0.00 0.12 8 1 0.28 -0.13 -0.42 -0.27 -0.15 -0.14 0.02 -0.02 0.13 9 1 0.14 -0.06 -0.21 0.02 0.22 0.01 0.13 0.14 0.01 10 6 0.00 0.00 0.02 0.14 0.00 0.09 -0.06 0.05 -0.05 11 6 -0.01 0.02 0.02 -0.11 -0.11 -0.06 -0.06 -0.09 0.01 12 1 0.17 -0.07 -0.24 -0.08 0.16 -0.15 0.08 -0.01 0.17 13 1 0.33 -0.14 -0.47 0.28 0.05 0.17 0.00 0.12 0.14 14 1 -0.23 0.09 0.20 -0.12 -0.30 -0.04 -0.13 0.15 0.05 15 8 0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.20 -0.03 16 16 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.05 0.02 17 8 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.11 -0.08 18 1 0.13 -0.06 -0.12 0.01 -0.06 0.03 -0.56 -0.01 0.13 19 1 -0.17 0.01 0.18 0.28 -0.15 0.12 -0.11 -0.13 0.20 22 23 24 A A A Frequencies -- 883.6460 896.3024 948.3573 Red. masses -- 4.5212 1.5192 1.5129 Frc consts -- 2.0800 0.7191 0.8017 IR Inten -- 43.4052 4.4276 3.9774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 0.04 -0.01 -0.06 -0.04 -0.02 0.02 2 6 -0.07 -0.16 0.02 0.06 -0.05 -0.09 -0.01 -0.08 -0.02 3 6 0.02 -0.08 0.08 -0.04 0.02 0.07 0.02 0.02 0.00 4 6 -0.03 0.12 0.02 0.03 -0.02 -0.06 0.02 -0.01 0.00 5 6 -0.10 0.11 -0.12 -0.04 0.01 0.08 -0.02 0.04 -0.08 6 6 -0.02 -0.01 -0.05 -0.04 0.02 0.06 -0.05 0.02 0.00 7 1 0.20 0.01 0.38 -0.06 -0.02 -0.05 -0.28 -0.07 -0.19 8 1 -0.20 0.09 0.00 -0.21 0.11 0.28 0.03 -0.02 -0.18 9 1 -0.12 -0.22 -0.13 -0.35 0.12 0.50 -0.10 -0.04 0.11 10 6 0.14 -0.10 0.09 0.00 0.02 0.00 0.04 0.09 0.03 11 6 0.09 0.15 -0.01 -0.01 0.02 -0.01 0.06 -0.04 0.09 12 1 -0.24 0.08 -0.13 0.28 -0.12 -0.37 -0.17 0.09 0.12 13 1 -0.22 -0.08 0.18 0.21 -0.07 -0.31 0.04 -0.11 -0.15 14 1 -0.04 0.05 0.12 -0.09 -0.03 0.07 0.25 0.46 -0.12 15 8 -0.02 0.25 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.02 -0.14 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.08 0.33 0.30 0.04 0.05 0.06 -0.33 -0.19 -0.21 19 1 -0.06 0.03 0.17 0.15 -0.07 -0.06 0.33 -0.29 0.14 25 26 27 A A A Frequencies -- 959.4187 961.8802 984.6867 Red. masses -- 1.5465 1.5263 1.6796 Frc consts -- 0.8387 0.8320 0.9595 IR Inten -- 3.2627 2.4875 2.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.04 0.04 0.05 0.08 -0.04 -0.13 2 6 -0.06 -0.08 0.06 0.03 -0.06 -0.05 -0.06 0.01 0.09 3 6 0.04 0.01 -0.04 0.01 0.00 0.00 0.01 0.00 -0.02 4 6 -0.01 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 -0.01 -0.03 0.09 0.10 -0.08 -0.05 0.05 -0.03 -0.06 6 6 0.03 0.00 -0.07 -0.02 0.02 0.05 -0.07 0.03 0.10 7 1 -0.38 -0.08 -0.21 -0.13 -0.03 -0.08 -0.08 0.00 0.03 8 1 -0.13 0.12 0.00 0.16 -0.02 -0.33 -0.36 0.17 0.50 9 1 0.08 -0.16 -0.24 -0.21 0.02 0.24 0.21 -0.11 -0.33 10 6 0.04 0.11 0.03 0.01 0.04 0.01 0.01 0.01 0.00 11 6 -0.02 0.03 -0.04 -0.04 0.03 -0.08 -0.01 0.00 -0.01 12 1 0.26 -0.11 -0.22 -0.23 0.09 0.47 -0.16 0.07 0.25 13 1 -0.16 0.19 0.25 0.18 0.04 -0.21 0.27 -0.10 -0.40 14 1 -0.14 -0.20 0.08 -0.14 -0.38 0.04 0.00 -0.05 -0.01 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.18 0.09 0.09 0.24 0.17 0.19 0.04 0.01 0.01 19 1 0.32 -0.34 0.23 0.16 -0.11 0.01 -0.02 -0.05 0.10 28 29 30 A A A Frequencies -- 1025.1513 1065.5341 1107.4372 Red. masses -- 1.3534 1.3114 1.7875 Frc consts -- 0.8380 0.8773 1.2916 IR Inten -- 119.6659 4.9122 5.3528 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 0.05 0.16 -0.02 2 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.05 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.03 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 0.09 7 1 -0.40 0.06 0.52 -0.06 0.00 0.02 -0.05 -0.01 -0.04 8 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.06 0.27 -0.12 9 1 -0.08 0.00 0.08 0.00 0.00 -0.01 -0.51 -0.13 -0.31 10 6 0.09 -0.01 -0.09 0.00 0.01 -0.01 0.00 0.02 0.01 11 6 0.00 0.02 0.01 -0.08 0.02 0.07 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.47 -0.23 -0.27 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.02 -0.32 0.11 14 1 0.01 -0.01 0.00 0.53 -0.31 -0.44 0.03 0.04 -0.01 15 8 0.02 -0.06 0.00 -0.03 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 17 8 0.01 0.03 0.03 -0.01 -0.05 -0.04 0.00 0.01 0.00 18 1 0.02 0.02 0.01 0.42 -0.23 -0.40 -0.05 -0.02 -0.03 19 1 -0.46 -0.04 0.56 -0.03 -0.01 0.05 0.05 -0.03 0.01 31 32 33 A A A Frequencies -- 1167.9132 1185.9356 1194.6274 Red. masses -- 1.3526 11.8372 1.0589 Frc consts -- 1.0870 9.8089 0.8903 IR Inten -- 6.8509 202.7848 1.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.02 0.01 -0.01 -0.04 0.00 4 6 -0.04 0.05 -0.05 0.01 0.04 0.01 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 -0.01 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.17 0.02 0.09 0.01 0.03 0.12 -0.02 -0.01 -0.01 8 1 -0.29 0.40 -0.31 -0.10 0.15 -0.11 0.32 -0.43 0.34 9 1 0.28 0.05 0.17 0.07 0.03 0.08 -0.23 -0.10 -0.13 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.01 0.01 0.00 11 6 0.00 -0.04 0.02 0.05 -0.08 -0.05 0.01 0.00 0.01 12 1 -0.27 -0.16 -0.14 -0.19 -0.09 -0.10 -0.25 -0.07 -0.15 13 1 0.15 0.53 -0.06 0.05 0.19 -0.02 0.17 0.62 -0.07 14 1 0.02 0.05 -0.02 -0.30 0.19 0.23 0.01 0.04 0.00 15 8 0.00 0.01 0.00 0.06 -0.30 0.02 0.00 0.00 0.00 16 16 0.00 -0.02 -0.01 0.01 0.36 0.17 0.00 0.00 0.00 17 8 0.00 0.02 0.02 -0.09 -0.41 -0.35 0.00 0.00 0.00 18 1 -0.15 -0.09 -0.08 -0.22 0.05 0.18 -0.03 0.00 -0.01 19 1 -0.04 0.05 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 34 35 36 A A A Frequencies -- 1273.4916 1310.1137 1321.3504 Red. masses -- 1.3195 1.1648 1.1860 Frc consts -- 1.2608 1.1779 1.2201 IR Inten -- 1.4535 19.9913 29.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.03 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.03 -0.03 -0.04 -0.05 -0.01 4 6 0.05 -0.06 0.06 -0.02 0.05 -0.03 -0.05 -0.02 -0.02 5 6 0.01 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.01 6 6 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.51 0.21 0.34 0.19 0.09 0.14 8 1 0.05 -0.05 0.05 0.14 -0.16 0.14 -0.03 0.08 -0.05 9 1 0.57 0.24 0.31 0.06 0.02 0.04 0.10 0.06 0.05 10 6 0.00 0.03 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 0.00 0.03 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.16 -0.32 0.06 0.00 0.04 0.20 0.07 0.12 13 1 -0.04 -0.09 0.00 -0.05 -0.20 0.03 0.07 0.17 0.00 14 1 -0.01 -0.08 0.01 -0.05 -0.19 0.04 0.15 0.56 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.23 -0.10 -0.16 0.45 0.20 0.33 19 1 0.09 -0.11 0.06 0.27 -0.43 0.25 0.15 -0.24 0.12 37 38 39 A A A Frequencies -- 1361.1691 1382.8305 1450.3690 Red. masses -- 1.9390 1.9540 6.5156 Frc consts -- 2.1167 2.2014 8.0753 IR Inten -- 5.5463 13.2252 15.1443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.14 -0.04 0.02 0.18 -0.04 2 6 -0.08 -0.10 -0.03 -0.05 -0.02 -0.03 -0.18 -0.16 -0.07 3 6 0.05 0.10 0.01 -0.04 -0.09 0.00 0.13 0.34 -0.01 4 6 -0.06 0.05 -0.07 -0.07 0.06 -0.06 0.22 -0.24 0.22 5 6 0.09 -0.04 0.08 -0.05 -0.02 -0.02 -0.21 0.03 -0.16 6 6 0.03 0.07 0.00 0.03 -0.13 0.06 0.05 -0.16 0.08 7 1 -0.13 -0.10 -0.10 -0.25 -0.15 -0.16 0.22 0.11 0.10 8 1 0.24 -0.32 0.25 0.13 -0.08 0.11 0.25 -0.20 0.23 9 1 0.17 0.01 0.11 0.43 0.17 0.23 0.07 -0.01 0.05 10 6 0.05 -0.04 0.03 0.07 -0.01 0.05 -0.06 -0.02 -0.03 11 6 -0.05 -0.08 0.00 0.06 0.06 0.03 -0.04 0.00 -0.03 12 1 -0.15 -0.11 -0.07 0.45 0.14 0.26 0.03 0.05 0.01 13 1 -0.10 -0.42 0.06 0.09 0.14 0.02 0.17 0.40 0.00 14 1 0.08 0.40 -0.12 0.00 -0.17 0.06 -0.03 -0.11 0.01 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.07 0.21 -0.25 -0.06 -0.18 0.21 0.04 0.11 19 1 -0.14 0.25 -0.11 -0.04 0.18 -0.10 -0.05 0.03 -0.02 40 41 42 A A A Frequencies -- 1563.0461 1642.4735 1654.3721 Red. masses -- 8.1862 9.6350 9.8745 Frc consts -- 11.7836 15.3143 15.9233 IR Inten -- 116.0608 90.9074 16.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.02 -0.02 0.00 -0.31 0.20 -0.27 2 6 -0.15 0.01 -0.09 -0.06 -0.02 -0.03 0.29 -0.10 0.22 3 6 0.25 -0.22 0.20 0.42 -0.07 0.26 0.22 -0.03 0.13 4 6 0.26 0.41 0.02 -0.35 -0.26 -0.13 0.04 0.07 0.00 5 6 -0.14 -0.09 -0.06 -0.06 -0.11 -0.01 0.25 0.27 0.08 6 6 0.06 0.06 0.02 0.12 0.16 0.03 -0.20 -0.37 -0.03 7 1 -0.14 0.09 0.01 0.01 0.18 0.00 0.01 0.11 0.00 8 1 0.07 0.00 0.04 0.06 -0.10 0.06 -0.18 -0.05 -0.10 9 1 0.21 0.12 0.09 0.11 0.05 0.05 0.08 -0.15 0.09 10 6 -0.16 0.10 -0.17 -0.30 0.09 -0.21 -0.19 0.04 -0.12 11 6 -0.15 -0.27 -0.07 0.24 0.26 0.07 -0.06 -0.06 -0.02 12 1 0.23 0.04 0.12 -0.06 -0.09 0.00 0.01 0.17 -0.05 13 1 0.07 0.10 0.01 0.06 -0.07 0.07 -0.16 -0.12 -0.08 14 1 -0.25 0.09 0.01 0.16 -0.04 0.11 -0.04 0.01 -0.03 15 8 -0.04 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.09 -0.16 0.06 -0.07 0.12 -0.12 -0.01 -0.03 0.02 19 1 -0.14 -0.13 0.15 -0.15 -0.15 -0.02 -0.10 -0.09 -0.03 43 44 45 A A A Frequencies -- 1732.8294 2706.8948 2721.7204 Red. masses -- 9.6203 1.0960 1.0954 Frc consts -- 17.0196 4.7316 4.7808 IR Inten -- 41.9536 38.8055 48.5112 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.03 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.30 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.15 0.55 -0.19 8 1 0.00 0.26 -0.08 0.00 0.00 0.00 0.02 0.02 0.01 9 1 0.05 0.18 -0.03 0.00 0.00 0.00 0.01 -0.07 0.03 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.04 0.04 -0.07 0.00 0.00 0.00 12 1 -0.09 0.13 -0.10 0.00 0.04 -0.02 0.00 -0.01 0.00 13 1 -0.06 0.23 -0.11 0.01 0.00 0.01 -0.01 0.00 0.00 14 1 0.01 0.00 -0.02 0.52 0.04 0.60 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 -0.02 -0.53 0.27 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.46 0.49 0.42 46 47 48 A A A Frequencies -- 2744.9160 2747.9109 2757.1319 Red. masses -- 1.0702 1.0698 1.0717 Frc consts -- 4.7509 4.7593 4.8001 IR Inten -- 57.7934 48.7188 67.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 -0.37 -0.38 -0.14 0.42 0.43 0.15 0.24 0.25 0.09 9 1 -0.06 0.36 -0.14 0.05 -0.32 0.13 -0.12 0.70 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.07 0.58 -0.23 -0.08 0.64 -0.25 -0.01 0.11 -0.04 13 1 0.29 -0.06 0.22 0.09 -0.02 0.07 -0.38 0.07 -0.28 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.05 -0.07 0.00 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.12 0.07 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.07 0.05 49 50 51 A A A Frequencies -- 2759.2958 2766.3161 2779.7703 Red. masses -- 1.0552 1.0768 1.0524 Frc consts -- 4.7335 4.8552 4.7912 IR Inten -- 209.1470 180.9053 152.1596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.00 2 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.05 0.01 -0.04 -0.01 0.00 0.00 7 1 0.01 -0.06 0.02 0.03 -0.13 0.04 -0.15 0.73 -0.21 8 1 -0.13 -0.14 -0.05 0.24 0.25 0.09 0.06 0.06 0.02 9 1 0.03 -0.19 0.07 -0.04 0.27 -0.11 -0.02 0.12 -0.05 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.04 11 6 0.03 0.05 0.00 0.01 0.01 0.00 0.00 0.01 0.00 12 1 0.00 -0.01 0.00 0.04 -0.30 0.12 0.01 -0.05 0.02 13 1 -0.08 0.02 -0.06 0.62 -0.12 0.45 0.06 -0.01 0.05 14 1 -0.36 0.00 -0.44 -0.08 0.00 -0.09 -0.05 0.00 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.66 0.38 0.00 -0.15 0.09 0.00 -0.10 0.06 19 1 0.02 0.03 0.02 0.07 0.08 0.06 -0.32 -0.39 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1092.414832236.221102600.89992 X 0.99946 0.01476 0.02950 Y -0.01362 0.99917 -0.03841 Z -0.03005 0.03799 0.99883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07929 0.03873 0.03330 Rotational constants (GHZ): 1.65207 0.80705 0.69389 1 imaginary frequencies ignored. Zero-point vibrational energy 346441.5 (Joules/Mol) 82.80150 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.55 119.98 174.86 248.42 308.76 (Kelvin) 352.96 418.14 435.65 506.48 606.10 629.68 647.01 709.60 804.03 1015.86 1034.57 1074.63 1168.24 1183.50 1220.69 1271.37 1289.58 1364.47 1380.39 1383.93 1416.74 1474.96 1533.06 1593.35 1680.36 1706.29 1718.80 1832.27 1884.96 1901.13 1958.42 1989.58 2086.75 2248.87 2363.15 2380.27 2493.15 3894.61 3915.94 3949.32 3953.63 3966.89 3970.01 3980.11 3999.46 Zero-point correction= 0.131953 (Hartree/Particle) Thermal correction to Energy= 0.142148 Thermal correction to Enthalpy= 0.143092 Thermal correction to Gibbs Free Energy= 0.095941 Sum of electronic and zero-point Energies= 0.126945 Sum of electronic and thermal Energies= 0.137140 Sum of electronic and thermal Enthalpies= 0.138084 Sum of electronic and thermal Free Energies= 0.090933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.199 38.191 99.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.231 Vibrational 87.422 32.230 27.742 Vibration 1 0.597 1.971 4.299 Vibration 2 0.600 1.961 3.809 Vibration 3 0.609 1.931 3.076 Vibration 4 0.626 1.876 2.406 Vibration 5 0.645 1.819 2.004 Vibration 6 0.660 1.771 1.764 Vibration 7 0.687 1.691 1.470 Vibration 8 0.694 1.668 1.401 Vibration 9 0.729 1.571 1.157 Vibration 10 0.784 1.424 0.888 Vibration 11 0.798 1.388 0.834 Vibration 12 0.809 1.362 0.797 Vibration 13 0.849 1.265 0.675 Vibration 14 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.741985D-44 -44.129605 -101.612171 Total V=0 0.366641D+17 16.564241 38.140575 Vib (Bot) 0.960553D-58 -58.017479 -133.590181 Vib (Bot) 1 0.317407D+01 0.501617 1.155015 Vib (Bot) 2 0.246834D+01 0.392405 0.903545 Vib (Bot) 3 0.168092D+01 0.225547 0.519340 Vib (Bot) 4 0.116615D+01 0.066754 0.153706 Vib (Bot) 5 0.923787D+00 -0.034428 -0.079274 Vib (Bot) 6 0.797321D+00 -0.098367 -0.226498 Vib (Bot) 7 0.657797D+00 -0.181908 -0.418859 Vib (Bot) 8 0.627081D+00 -0.202677 -0.466680 Vib (Bot) 9 0.523425D+00 -0.281146 -0.647362 Vib (Bot) 10 0.416413D+00 -0.380475 -0.876077 Vib (Bot) 11 0.395740D+00 -0.402590 -0.926997 Vib (Bot) 12 0.381433D+00 -0.418582 -0.963820 Vib (Bot) 13 0.335243D+00 -0.474640 -1.092898 Vib (Bot) 14 0.278437D+00 -0.555273 -1.278564 Vib (V=0) 0.474644D+03 2.676368 6.162564 Vib (V=0) 1 0.371321D+01 0.569750 1.311897 Vib (V=0) 2 0.301847D+01 0.479787 1.104750 Vib (V=0) 3 0.225371D+01 0.352897 0.812576 Vib (V=0) 4 0.176882D+01 0.247683 0.570312 Vib (V=0) 5 0.155042D+01 0.190449 0.438526 Vib (V=0) 6 0.144113D+01 0.158702 0.365426 Vib (V=0) 7 0.132625D+01 0.122627 0.282359 Vib (V=0) 8 0.130202D+01 0.114616 0.263914 Vib (V=0) 9 0.122386D+01 0.087732 0.202010 Vib (V=0) 10 0.115069D+01 0.060959 0.140364 Vib (V=0) 11 0.113766D+01 0.056012 0.128974 Vib (V=0) 12 0.112888D+01 0.052648 0.121227 Vib (V=0) 13 0.110199D+01 0.042176 0.097115 Vib (V=0) 14 0.107230D+01 0.030316 0.069806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902318D+06 5.955359 13.712722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011453 -0.000014057 -0.000009428 2 6 0.000011922 0.000003183 0.000013841 3 6 -0.000000455 -0.000000780 -0.000005232 4 6 0.000012134 0.000025954 0.000011305 5 6 -0.000001065 -0.000022391 -0.000001211 6 6 -0.000005692 0.000017998 0.000000274 7 1 -0.000002662 0.000006751 -0.000002818 8 1 0.000000887 0.000002838 0.000001055 9 1 0.000001527 0.000000625 -0.000001852 10 6 -0.003150096 0.000897939 0.004113823 11 6 0.000031545 0.000007830 -0.000008578 12 1 -0.000001722 0.000002494 0.000000739 13 1 0.000003170 -0.000002006 -0.000003281 14 1 -0.000005814 -0.000000744 -0.000004465 15 8 -0.000027140 -0.000009001 0.000018952 16 16 0.003150451 -0.000917796 -0.004111249 17 8 -0.000002481 0.000006175 -0.000001686 18 1 0.000000173 -0.000005322 -0.000005234 19 1 -0.000003228 0.000000308 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113823 RMS 0.000985226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005016982 RMS 0.000547369 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 --- 0.00576 0.00729 0.00875 0.01097 0.01585 Eigenvalues --- 0.01766 0.01981 0.02275 0.02292 0.02652 Eigenvalues --- 0.02716 0.03003 0.03060 0.03536 0.04471 Eigenvalues --- 0.06392 0.07694 0.08554 0.08665 0.09522 Eigenvalues --- 0.10297 0.10808 0.10942 0.11155 0.11258 Eigenvalues --- 0.13284 0.14813 0.15004 0.16457 0.18647 Eigenvalues --- 0.23719 0.26255 0.26269 0.26741 0.27087 Eigenvalues --- 0.27272 0.27829 0.28055 0.28211 0.35427 Eigenvalues --- 0.40511 0.41667 0.44756 0.45619 0.52035 Eigenvalues --- 0.63906 0.66480 0.67932 0.716511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010000 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 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 2.55983 0.00000 0.00000 -0.00003 -0.00003 2.55980 R2 2.73497 0.00003 0.00000 0.00003 0.00003 2.73500 R3 2.05979 0.00000 0.00000 -0.00001 -0.00001 2.05979 R4 2.76014 -0.00001 0.00000 0.00001 0.00001 2.76015 R5 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R6 2.75322 -0.00010 0.00000 0.00004 0.00004 2.75326 R7 2.59551 0.00003 0.00000 0.00000 0.00000 2.59552 R8 2.75252 -0.00002 0.00000 -0.00003 -0.00003 2.75249 R9 2.59836 -0.00011 0.00000 -0.00002 -0.00002 2.59834 R10 2.56035 0.00000 0.00000 -0.00002 -0.00002 2.56032 R11 2.06034 0.00000 0.00000 0.00002 0.00002 2.06036 R12 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R13 2.04253 -0.00001 0.00000 -0.00002 -0.00002 2.04251 R14 4.54033 -0.00502 0.00000 0.00000 0.00000 4.54033 R15 2.04336 0.00000 0.00000 0.00002 0.00002 2.04338 R16 2.05144 0.00000 0.00000 0.00003 0.00003 2.05147 R17 3.79555 -0.00012 0.00000 0.00000 0.00000 3.79555 R18 2.04857 -0.00001 0.00000 -0.00003 -0.00003 2.04854 R19 4.05710 -0.00002 0.00000 -0.00007 -0.00007 4.05702 R20 2.75011 0.00002 0.00000 0.00001 0.00001 2.75013 R21 2.69006 -0.00001 0.00000 -0.00001 -0.00001 2.69004 A1 2.10847 0.00000 0.00000 -0.00001 -0.00001 2.10846 A2 2.12043 0.00000 0.00000 0.00004 0.00004 2.12047 A3 2.05428 0.00000 0.00000 -0.00003 -0.00003 2.05425 A4 2.12180 -0.00003 0.00000 0.00002 0.00002 2.12182 A5 2.11839 0.00001 0.00000 0.00000 0.00000 2.11839 A6 2.04299 0.00001 0.00000 -0.00002 -0.00002 2.04297 A7 2.05114 0.00002 0.00000 -0.00001 -0.00001 2.05113 A8 2.10210 0.00011 0.00000 0.00000 0.00000 2.10210 A9 2.12340 -0.00014 0.00000 0.00001 0.00001 2.12341 A10 2.06405 0.00004 0.00000 -0.00001 -0.00001 2.06403 A11 2.10811 -0.00028 0.00000 -0.00006 -0.00006 2.10805 A12 2.10334 0.00023 0.00000 0.00008 0.00008 2.10342 A13 2.12304 -0.00004 0.00000 0.00003 0.00003 2.12307 A14 2.04346 0.00002 0.00000 -0.00003 -0.00003 2.04343 A15 2.11661 0.00002 0.00000 0.00000 0.00000 2.11661 A16 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09721 A17 2.05899 0.00000 0.00000 -0.00003 -0.00003 2.05896 A18 2.12695 0.00000 0.00000 0.00004 0.00004 2.12699 A19 2.12139 0.00001 0.00000 0.00005 0.00005 2.12145 A20 2.14992 0.00000 0.00000 0.00000 0.00000 2.14993 A21 1.96564 -0.00001 0.00000 -0.00007 -0.00007 1.96556 A22 2.15551 0.00006 0.00000 -0.00001 -0.00001 2.15551 A23 1.73118 -0.00052 0.00000 0.00006 0.00006 1.73124 A24 2.12799 0.00004 0.00000 0.00002 0.00002 2.12801 A25 1.98293 -0.00007 0.00000 -0.00002 -0.00002 1.98291 A26 1.70970 0.00040 0.00000 0.00000 0.00000 1.70970 A27 2.14232 -0.00039 0.00000 -0.00005 -0.00005 2.14227 A28 1.99926 -0.00028 0.00000 -0.00008 -0.00008 1.99918 A29 2.28751 0.00000 0.00000 -0.00004 -0.00004 2.28747 D1 0.01512 0.00003 0.00000 0.00003 0.00003 0.01516 D2 -3.12990 0.00005 0.00000 -0.00005 -0.00005 -3.12995 D3 -3.13179 0.00000 0.00000 0.00004 0.00004 -3.13175 D4 0.00637 0.00002 0.00000 -0.00004 -0.00004 0.00633 D5 -0.00308 -0.00002 0.00000 0.00007 0.00007 -0.00300 D6 3.13173 -0.00002 0.00000 0.00010 0.00010 3.13183 D7 -3.13955 0.00001 0.00000 0.00006 0.00006 -3.13948 D8 -0.00474 0.00001 0.00000 0.00009 0.00009 -0.00465 D9 0.00099 0.00001 0.00000 -0.00006 -0.00006 0.00093 D10 -3.01991 0.00010 0.00000 -0.00008 -0.00008 -3.01999 D11 -3.13731 -0.00001 0.00000 0.00002 0.00002 -3.13729 D12 0.12497 0.00008 0.00000 0.00000 0.00000 0.12497 D13 -0.02774 -0.00006 0.00000 -0.00001 -0.00001 -0.02775 D14 -3.03707 -0.00001 0.00000 -0.00005 -0.00005 -3.03713 D15 2.99160 -0.00013 0.00000 0.00001 0.00001 2.99161 D16 -0.01773 -0.00009 0.00000 -0.00004 -0.00004 -0.01777 D17 -0.01956 -0.00004 0.00000 -0.00001 -0.00001 -0.01957 D18 -2.81524 -0.00004 0.00000 0.00006 0.00006 -2.81518 D19 -3.03538 0.00004 0.00000 -0.00003 -0.00003 -3.03541 D20 0.45212 0.00004 0.00000 0.00005 0.00005 0.45217 D21 0.04066 0.00007 0.00000 0.00012 0.00012 0.04078 D22 -3.11371 0.00004 0.00000 0.00006 0.00006 -3.11365 D23 3.05037 -0.00002 0.00000 0.00015 0.00015 3.05052 D24 -0.10400 -0.00004 0.00000 0.00010 0.00010 -0.10391 D25 -0.44209 -0.00006 0.00000 0.00005 0.00005 -0.44204 D26 1.06767 -0.00034 0.00000 0.00004 0.00004 1.06771 D27 2.90776 -0.00020 0.00000 0.00009 0.00009 2.90785 D28 2.83474 0.00001 0.00000 0.00002 0.00002 2.83475 D29 -1.93868 -0.00028 0.00000 0.00000 0.00000 -1.93868 D30 -0.09859 -0.00013 0.00000 0.00005 0.00005 -0.09854 D31 -0.02536 -0.00003 0.00000 -0.00015 -0.00015 -0.02552 D32 3.12328 -0.00003 0.00000 -0.00018 -0.00018 3.12311 D33 3.12954 0.00000 0.00000 -0.00009 -0.00009 3.12945 D34 -0.00499 0.00000 0.00000 -0.00012 -0.00012 -0.00512 D35 -0.69830 0.00001 0.00000 -0.00005 -0.00005 -0.69835 D36 -2.86772 0.00000 0.00000 -0.00009 -0.00009 -2.86781 D37 1.76247 0.00004 0.00000 0.00014 0.00014 1.76261 D38 2.34031 -0.00003 0.00000 0.00013 0.00013 2.34044 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.915473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4473 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4569 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3735 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4566 -DE/DX = 0.0 ! ! R9 R(4,11) 1.375 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0809 -DE/DX = 0.0 ! ! R14 R(10,16) 2.4026 -DE/DX = -0.005 ! ! R15 R(10,19) 1.0813 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R17 R(11,15) 2.0085 -DE/DX = -0.0001 ! ! R18 R(11,18) 1.0841 -DE/DX = 0.0 ! ! R19 R(14,15) 2.1469 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4553 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4235 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8063 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4914 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5704 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3748 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0545 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5217 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4414 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6618 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2613 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7856 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5126 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6413 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0819 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2727 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.162 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9715 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8653 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.5469 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.1816 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.6226 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.5019 -DE/DX = 0.0001 ! ! A23 A(4,11,15) 99.1895 -DE/DX = -0.0005 ! ! A24 A(4,11,18) 121.925 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.6132 -DE/DX = -0.0001 ! ! A26 A(15,11,18) 97.9587 -DE/DX = 0.0004 ! ! A27 A(11,15,16) 122.7458 -DE/DX = -0.0004 ! ! A28 A(14,15,16) 114.5491 -DE/DX = -0.0003 ! ! A29 A(15,16,17) 131.0648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8665 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3303 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4383 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1763 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.435 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8827 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2715 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0568 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0284 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.7546 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.1603 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.5893 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -174.0115 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.4061 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) -1.016 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -1.1206 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -161.3014 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.9144 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 25.9048 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.3297 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.4026 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.7733 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.959 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -25.3301 -DE/DX = -0.0001 ! ! D26 D(3,4,11,15) 61.1732 -DE/DX = -0.0003 ! ! D27 D(3,4,11,18) 166.6026 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 162.4184 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -111.0783 -DE/DX = -0.0003 ! ! D30 D(5,4,11,18) -5.6489 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.4533 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.951 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3095 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2862 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -40.0094 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.3083 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 100.9824 -DE/DX = 0.0 ! ! 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,0.00000858,0.00000172,-0.00000249,-0.00000074,-0.00000317,0.00000201, 0.00000328,0.00000581,0.00000074,0.00000447,0.00002714,0.00000900,-0.0 0001895,-0.00315045,0.00091780,0.00411125,0.00000248,-0.00000618,0.000 00169,-0.00000017,0.00000532,0.00000523,0.00000323,-0.00000031,0.00000 495|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 18:02:36 2018.