Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8856. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_break sym.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------------- endo_DA_pm6_opt_02_breaksym --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.05628 -0.27887 -0.27654 O 1.81353 -1.37679 -1.15762 O 1.73724 1.14218 -0.43344 C -2.77812 0.14985 -0.76533 C -1.92993 1.17307 -0.49757 C -0.75928 0.99144 0.34863 C -0.4899 -0.33542 0.87489 C -1.42765 -1.39966 0.54357 C -2.51707 -1.16819 -0.23032 H 0.10386 2.92302 -0.06967 H -3.66082 0.2844 -1.38554 H -2.10335 2.17229 -0.89954 C 0.16218 2.00442 0.50338 C 0.70016 -0.62242 1.52019 H -1.21644 -2.39161 0.94136 H -3.22051 -1.96409 -0.47473 H 0.88194 2.04125 1.31602 H 1.24205 0.12429 2.09167 H 0.92434 -1.6301 1.84587 Add virtual bond connecting atoms C13 and O3 Dist= 3.83D+00. Add virtual bond connecting atoms H17 and O3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4285 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4648 calculate D2E/DX2 analytically ! ! R3 R(3,13) 2.0253 calculate D2E/DX2 analytically ! ! R4 R(3,17) 2.1449 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3558 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4462 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4558 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4526 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3781 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4566 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3838 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3562 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.09 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.98 calculate D2E/DX2 analytically ! ! A2 A(1,3,13) 122.1976 calculate D2E/DX2 analytically ! ! A3 A(1,3,17) 113.9621 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.1206 calculate D2E/DX2 analytically ! ! A5 A(5,4,11) 121.8183 calculate D2E/DX2 analytically ! ! A6 A(9,4,11) 118.0596 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.581 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 121.2691 calculate D2E/DX2 analytically ! ! A9 A(6,5,12) 117.1463 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 118.2715 calculate D2E/DX2 analytically ! ! A11 A(5,6,13) 120.7453 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 120.4477 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 117.7483 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.1882 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.5419 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.4818 calculate D2E/DX2 analytically ! ! A17 A(7,8,15) 117.2193 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 121.2987 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.773 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 117.7765 calculate D2E/DX2 analytically ! ! A21 A(8,9,16) 121.4498 calculate D2E/DX2 analytically ! ! A22 A(3,13,6) 98.9236 calculate D2E/DX2 analytically ! ! A23 A(3,13,10) 99.0936 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 121.8329 calculate D2E/DX2 analytically ! ! A25 A(6,13,17) 123.5054 calculate D2E/DX2 analytically ! ! A26 A(10,13,17) 113.7234 calculate D2E/DX2 analytically ! ! A27 A(7,14,18) 122.1576 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 120.7618 calculate D2E/DX2 analytically ! ! A29 A(18,14,19) 112.2504 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 102.2861 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,17) 135.1614 calculate D2E/DX2 analytically ! ! D3 D(1,3,13,6) -40.2467 calculate D2E/DX2 analytically ! ! D4 D(1,3,13,10) -164.7069 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -1.3165 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,12) 179.3835 calculate D2E/DX2 analytically ! ! D7 D(11,4,5,6) 179.146 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,12) -0.1541 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.0628 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,16) -179.6244 calculate D2E/DX2 analytically ! ! D11 D(11,4,9,8) 179.6175 calculate D2E/DX2 analytically ! ! D12 D(11,4,9,16) -0.0697 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 1.9004 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,13) 173.5444 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,7) -178.7719 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,13) -7.1279 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -1.2359 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) 170.5225 calculate D2E/DX2 analytically ! ! D19 D(13,6,7,8) -172.9057 calculate D2E/DX2 analytically ! ! D20 D(13,6,7,14) -1.1474 calculate D2E/DX2 analytically ! ! D21 D(5,6,13,3) -112.8939 calculate D2E/DX2 analytically ! ! D22 D(5,6,13,10) -6.2879 calculate D2E/DX2 analytically ! ! D23 D(5,6,13,17) 161.9255 calculate D2E/DX2 analytically ! ! D24 D(7,6,13,3) 58.5683 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,10) 165.1743 calculate D2E/DX2 analytically ! ! D26 D(7,6,13,17) -26.6123 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 0.0564 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,15) 179.901 calculate D2E/DX2 analytically ! ! D29 D(14,7,8,9) -171.7577 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,15) 8.0869 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,18) 31.0071 calculate D2E/DX2 analytically ! ! D32 D(6,7,14,19) -175.5206 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,18) -157.4633 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,19) -3.991 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.5645 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,16) -179.7599 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,4) -179.2737 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,16) 0.4019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.056281 -0.278872 -0.276540 2 8 0 1.813526 -1.376792 -1.157615 3 8 0 1.737236 1.142176 -0.433435 4 6 0 -2.778123 0.149851 -0.765333 5 6 0 -1.929930 1.173065 -0.497573 6 6 0 -0.759276 0.991437 0.348632 7 6 0 -0.489901 -0.335423 0.874889 8 6 0 -1.427645 -1.399664 0.543571 9 6 0 -2.517065 -1.168190 -0.230318 10 1 0 0.103858 2.923022 -0.069673 11 1 0 -3.660821 0.284396 -1.385544 12 1 0 -2.103346 2.172290 -0.899538 13 6 0 0.162175 2.004416 0.503378 14 6 0 0.700155 -0.622422 1.520190 15 1 0 -1.216442 -2.391610 0.941361 16 1 0 -3.220514 -1.964091 -0.474733 17 1 0 0.881940 2.041254 1.316021 18 1 0 1.242048 0.124286 2.091667 19 1 0 0.924344 -1.630095 1.845873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428514 0.000000 3 O 1.464849 2.622109 0.000000 4 C 4.877928 4.854664 4.635012 0.000000 5 C 4.248159 4.577214 3.667857 1.355763 0.000000 6 C 3.151490 3.807440 2.620481 2.454573 1.455844 7 C 2.795001 3.243655 2.975760 2.856883 2.496572 8 C 3.750533 3.660566 4.175160 2.436805 2.820497 9 C 4.659240 4.433668 4.845423 1.446245 2.428503 10 H 3.755912 4.753418 2.443698 4.059586 2.716936 11 H 5.850847 5.725380 5.548091 1.087161 2.138740 12 H 4.868143 5.291925 4.003556 2.136257 1.090917 13 C 3.067460 4.113201 2.025313 3.700593 2.463727 14 C 2.277135 2.996549 2.829486 4.233018 3.769945 15 H 4.081380 3.823122 4.806446 3.436666 3.909796 16 H 5.542906 5.113981 5.850631 2.179199 3.392326 17 H 3.049313 4.320852 2.144870 4.615788 3.456803 18 H 2.536517 3.624590 2.767210 4.932026 4.226765 19 H 2.758935 3.142570 3.679881 4.867737 4.636413 6 7 8 9 10 6 C 0.000000 7 C 1.452607 0.000000 8 C 2.490398 1.456621 0.000000 9 C 2.844116 2.454461 1.356215 0.000000 10 H 2.156618 3.444156 4.626790 4.861385 0.000000 11 H 3.453438 3.943154 3.397737 2.180076 4.781911 12 H 2.181483 3.469931 3.911265 3.431884 2.474677 13 C 1.378095 2.457248 3.757247 4.216879 1.084263 14 C 2.471240 1.383841 2.466865 3.703059 3.931082 15 H 3.464872 2.181785 1.089404 2.135699 5.568725 16 H 3.933290 3.454025 2.137732 1.089971 5.924474 17 H 2.175212 2.779413 4.215540 4.923914 1.817436 18 H 2.792028 2.165994 3.441843 4.603590 3.714807 19 H 3.456695 2.149203 2.698322 4.045642 5.007333 11 12 13 14 15 11 H 0.000000 12 H 2.495210 0.000000 13 C 4.598021 2.670008 0.000000 14 C 5.318244 4.639517 2.867683 0.000000 15 H 4.307027 5.000469 4.627900 2.671781 0.000000 16 H 2.465591 4.305598 5.305500 4.599069 2.490863 17 H 5.569711 3.719920 1.086189 2.677667 4.918725 18 H 6.012883 4.932878 2.687690 1.085268 3.700961 19 H 5.927147 5.582322 3.948780 1.082467 2.445611 16 17 18 19 16 H 0.000000 17 H 6.006639 0.000000 18 H 5.555375 2.099064 0.000000 19 H 4.761997 3.709629 1.799779 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 16 0 2.054067 -0.282825 -0.286826 2 8 0 1.804472 -1.374987 -1.173131 3 8 0 1.738393 1.139991 -0.434230 4 6 0 -2.781127 0.162289 -0.752620 5 6 0 -1.928909 1.181562 -0.482614 6 6 0 -0.755205 0.991792 0.357558 7 6 0 -0.487371 -0.338816 0.875064 8 6 0 -1.429524 -1.398498 0.541648 9 6 0 -2.521547 -1.159527 -0.226270 10 1 0 0.111628 2.923309 -0.053349 11 1 0 -3.666056 0.302871 -1.368296 12 1 0 -2.101189 2.183559 -0.878114 13 6 0 0.169763 2.001272 0.514183 14 6 0 0.704586 -0.632857 1.513652 15 1 0 -1.219454 -2.393299 0.932854 16 1 0 -3.228279 -1.952032 -0.472245 17 1 0 0.893061 2.031424 1.323959 18 1 0 1.251008 0.109035 2.087086 19 1 0 0.927291 -1.643007 1.832608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6739806 0.8170743 0.6929037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.881623479333 -0.534461356966 -0.542023039828 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 O2 Shell 2 SP 6 bf 10 - 13 3.409958314728 -2.598349253446 -2.216895417390 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 O3 Shell 3 SP 6 bf 14 - 17 3.285087161554 2.154271297164 -0.820576465246 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 C4 Shell 4 SP 6 bf 18 - 21 -5.255567507978 0.306682591967 -1.422245831041 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 22 - 25 -3.645109584634 2.232827725067 -0.912008707535 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 26 - 29 -1.427130462422 1.874215765131 0.675686244848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -0.920997366465 -0.640269548822 1.653632163960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -2.701408093056 -2.642778195640 1.023565987352 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 C9 Shell 9 SP 6 bf 38 - 41 -4.765033756130 -2.191188267666 -0.427587989174 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 H10 Shell 10 S 6 bf 42 - 42 0.210945525039 5.524253355491 -0.100815689425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -6.927841124026 0.572342958513 -2.585705236149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -3.970671397398 4.126328351850 -1.659395914278 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 C13 Shell 13 SP 6 bf 45 - 48 0.320804720714 3.781855245467 0.971664610141 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 C14 Shell 14 SP 6 bf 49 - 52 1.331474488235 -1.195925827586 2.860388034812 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 H15 Shell 15 S 6 bf 53 - 53 -2.304434486090 -4.522679380994 1.762839209975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 -6.100563456876 -3.688805130102 -0.892414233329 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 H17 Shell 17 S 6 bf 55 - 55 1.687640982538 3.838835922330 2.501919609228 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 H18 Shell 18 S 6 bf 56 - 56 2.364062947583 0.206046127697 3.944020934752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.752326900067 -3.104833770576 3.463127937384 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 341.7529489330 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) = -0.610233075702E-02 A.U. after 23 cycles NFock= 22 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=9.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.68D-06 Max=9.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.43D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.55D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.32D-08 Max=3.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.64D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16222 -1.09799 -1.07643 -1.01524 -0.98861 Alpha occ. eigenvalues -- -0.90254 -0.84830 -0.77400 -0.75024 -0.71264 Alpha occ. eigenvalues -- -0.63344 -0.61077 -0.59022 -0.56727 -0.54367 Alpha occ. eigenvalues -- -0.53420 -0.52692 -0.51594 -0.51007 -0.49675 Alpha occ. eigenvalues -- -0.47757 -0.45550 -0.44099 -0.43434 -0.42329 Alpha occ. eigenvalues -- -0.39918 -0.37467 -0.34112 -0.30848 Alpha virt. eigenvalues -- -0.03520 -0.00861 0.02178 0.03013 0.04681 Alpha virt. eigenvalues -- 0.09321 0.10359 0.14178 0.14348 0.16062 Alpha virt. eigenvalues -- 0.16998 0.17985 0.18442 0.19266 0.20537 Alpha virt. eigenvalues -- 0.20672 0.20915 0.21343 0.21363 0.22275 Alpha virt. eigenvalues -- 0.22555 0.22729 0.23365 0.27994 0.28922 Alpha virt. eigenvalues -- 0.29553 0.30097 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16222 -1.09799 -1.07643 -1.01524 -0.98861 1 1 S 1S 0.62169 -0.07205 0.06914 0.04955 -0.00580 2 1PX -0.12733 -0.02251 -0.02340 0.03250 0.01884 3 1PY -0.00396 0.13867 0.42133 0.09949 0.00025 4 1PZ -0.18042 0.09892 0.10568 -0.05299 -0.05276 5 1D 0 -0.02201 -0.00645 -0.03480 -0.01327 -0.00132 6 1D+1 0.01097 -0.00776 -0.00766 0.00501 0.00524 7 1D-1 0.05238 -0.02698 -0.05222 -0.00742 0.00846 8 1D+2 -0.07784 0.01090 -0.02475 -0.02201 -0.00592 9 1D-2 -0.00370 -0.01176 -0.03505 -0.00651 -0.00182 10 2 O 1S 0.48621 -0.25846 -0.47630 -0.03747 0.06581 11 1PX 0.02928 -0.02525 -0.03397 0.00731 0.00972 12 1PY 0.22453 -0.07228 -0.08663 0.00971 0.01584 13 1PZ 0.15623 -0.05691 -0.10078 -0.01553 -0.00095 14 3 O 1S 0.37602 0.12808 0.61376 0.18529 0.03879 15 1PX 0.02185 -0.02180 0.03875 0.06754 -0.02519 16 1PY -0.22630 -0.01582 -0.18144 -0.07841 0.01655 17 1PZ 0.00688 0.03272 0.04368 -0.03334 0.00332 18 4 C 1S 0.01881 0.28380 -0.15861 0.35869 0.18754 19 1PX 0.01028 0.09556 -0.04242 0.03707 0.05047 20 1PY -0.00049 -0.00433 0.00806 -0.05068 0.13389 21 1PZ 0.00597 0.06288 -0.03023 0.03852 -0.00388 22 5 C 1S 0.02866 0.31527 -0.13789 0.13410 0.38685 23 1PX 0.01190 0.03323 0.01135 -0.13310 0.02638 24 1PY -0.00944 -0.09355 0.05140 -0.10710 0.01067 25 1PZ 0.00783 0.04703 -0.00935 -0.05433 0.01442 26 6 C 1S 0.07889 0.39241 -0.07453 -0.28511 0.27831 27 1PX 0.02571 -0.01253 0.05806 -0.16714 -0.04159 28 1PY -0.02061 -0.06302 0.03483 -0.04711 0.19159 29 1PZ 0.00506 -0.00774 0.01642 -0.07889 -0.09229 30 7 C 1S 0.11039 0.38658 -0.09272 -0.26155 -0.31799 31 1PX 0.03636 -0.04131 0.05337 -0.14657 -0.04093 32 1PY 0.00792 0.03821 0.01724 -0.08700 0.18310 33 1PZ -0.01086 -0.04754 0.02490 -0.05398 -0.05779 34 8 C 1S 0.04345 0.30934 -0.14921 0.15333 -0.36599 35 1PX 0.01616 -0.00728 0.02339 -0.15139 -0.04506 36 1PY 0.01838 0.10801 -0.03956 -0.00549 -0.02064 37 1PZ 0.00039 -0.03415 0.02532 -0.09271 -0.02147 38 9 C 1S 0.02160 0.28707 -0.16413 0.37277 -0.14839 39 1PX 0.01125 0.07824 -0.03505 0.01593 -0.08823 40 1PY 0.00655 0.07441 -0.03677 0.06475 0.08180 41 1PZ 0.00443 0.03042 -0.01298 -0.00591 -0.07866 42 10 H 1S 0.01260 0.07058 0.00921 -0.12308 0.14429 43 11 H 1S 0.00387 0.08056 -0.04906 0.13575 0.07563 44 12 H 1S 0.00808 0.09817 -0.04069 0.03063 0.17908 45 13 C 1S 0.05093 0.20926 0.02876 -0.34877 0.30442 46 1PX -0.00017 -0.05585 0.03935 0.05000 -0.08661 47 1PY -0.03367 -0.08417 -0.00832 0.08170 -0.02398 48 1PZ -0.00139 -0.00883 -0.00110 -0.01666 -0.03852 49 14 C 1S 0.11127 0.17884 0.00009 -0.29332 -0.31105 50 1PX 0.00021 -0.08558 0.02839 0.07089 0.09828 51 1PY 0.01756 0.03674 0.02181 -0.05372 0.02535 52 1PZ -0.05077 -0.04511 0.00592 0.03554 0.03857 53 15 H 1S 0.01542 0.09315 -0.04598 0.04001 -0.16739 54 16 H 1S 0.00467 0.08231 -0.05140 0.14274 -0.06040 55 17 H 1S 0.02892 0.08264 0.03174 -0.15378 0.09309 56 18 H 1S 0.04937 0.07130 0.01997 -0.13360 -0.09873 57 19 H 1S 0.03944 0.05593 -0.00900 -0.10011 -0.14206 6 7 8 9 10 O O O O O Eigenvalues -- -0.90254 -0.84830 -0.77400 -0.75024 -0.71264 1 1 S 1S -0.04662 0.03425 0.00116 0.41508 -0.31122 2 1PX 0.01750 -0.03233 -0.00449 0.01286 -0.02001 3 1PY 0.00047 -0.04015 0.01781 0.00953 -0.00473 4 1PZ -0.05829 0.08589 -0.02589 0.09179 -0.00220 5 1D 0 -0.00154 0.00824 -0.00249 0.00092 0.00225 6 1D+1 0.00579 -0.00637 0.00106 -0.00523 -0.00132 7 1D-1 0.00971 0.00375 0.00013 -0.01435 -0.00131 8 1D+2 -0.00393 0.01185 0.00001 0.00613 -0.00560 9 1D-2 -0.00230 0.00128 -0.00262 -0.00060 0.00154 10 2 O 1S 0.07628 -0.02091 -0.00905 -0.39653 0.31273 11 1PX 0.00698 -0.00888 0.00034 0.02869 -0.03476 12 1PY 0.00612 -0.00859 0.01041 0.13290 -0.14980 13 1PZ -0.01154 0.02350 -0.00875 0.13240 -0.11244 14 3 O 1S 0.06625 -0.05808 -0.04407 -0.41479 0.29435 15 1PX -0.04384 -0.05403 0.00833 0.08152 -0.01945 16 1PY 0.04616 0.03968 -0.04337 -0.25724 0.15600 17 1PZ 0.01305 0.06277 -0.01172 0.01611 -0.04278 18 4 C 1S -0.24977 0.31027 0.10735 -0.17284 -0.18800 19 1PX -0.03664 -0.11771 -0.06779 0.05223 0.06960 20 1PY -0.20763 -0.14519 -0.22974 -0.06190 -0.09446 21 1PZ 0.03225 -0.03827 0.02046 0.05084 0.07261 22 5 C 1S -0.30216 -0.16151 -0.28758 0.07626 0.10579 23 1PX 0.13273 -0.15115 0.05471 0.15285 0.18717 24 1PY 0.06426 -0.04335 -0.17084 0.08215 0.08823 25 1PZ 0.06498 -0.09132 0.08554 0.07949 0.10014 26 6 C 1S 0.09466 -0.20958 0.22067 0.14592 0.15989 27 1PX 0.14189 0.17136 0.10333 -0.07958 -0.11829 28 1PY 0.14111 0.13801 -0.25274 0.08152 0.03814 29 1PZ 0.04032 0.06171 0.14491 -0.06789 -0.08892 30 7 C 1S -0.14103 -0.18000 0.19385 -0.17341 -0.12862 31 1PX -0.14466 0.22548 -0.00903 0.04521 0.09819 32 1PY 0.01729 -0.00808 0.31059 0.09335 0.12959 33 1PZ -0.07875 0.12588 -0.07784 -0.02826 0.05557 34 8 C 1S 0.27554 -0.19792 -0.30373 -0.03823 -0.12835 35 1PX -0.16566 -0.11571 -0.02604 -0.15930 -0.18471 36 1PY -0.05357 -0.07389 0.18343 -0.07338 -0.06209 37 1PZ -0.08815 -0.06069 -0.06268 -0.09068 -0.09699 38 9 C 1S 0.30859 0.26818 0.11032 0.14935 0.19324 39 1PX 0.08004 -0.16691 -0.14370 0.00197 -0.05163 40 1PY -0.14068 0.05577 0.14265 -0.11567 -0.12770 41 1PZ 0.09115 -0.12457 -0.12981 0.03081 0.00356 42 10 H 1S 0.17364 0.13248 -0.17350 -0.07732 -0.13215 43 11 H 1S -0.12031 0.19635 0.05744 -0.12549 -0.15323 44 12 H 1S -0.12654 -0.06056 -0.24925 0.04786 0.05786 45 13 C 1S 0.37456 0.26631 -0.14802 -0.10634 -0.20748 46 1PX -0.01226 0.09329 -0.03358 -0.15360 -0.09830 47 1PY 0.00467 0.05939 -0.17599 -0.06649 -0.11863 48 1PZ -0.00135 0.05099 0.04934 -0.01676 -0.07688 49 14 C 1S -0.32864 0.32783 -0.16162 0.08862 0.24370 50 1PX 0.03100 0.09236 -0.07176 0.17144 0.09935 51 1PY 0.00319 0.02050 0.14231 0.01348 0.00144 52 1PZ 0.00939 0.05808 -0.07640 0.01746 0.14227 53 15 H 1S 0.11453 -0.07284 -0.25339 -0.01516 -0.06602 54 16 H 1S 0.15463 0.17604 0.06123 0.11276 0.16597 55 17 H 1S 0.16063 0.18983 -0.07077 -0.11616 -0.16439 56 18 H 1S -0.13353 0.21165 -0.07113 0.10078 0.18151 57 19 H 1S -0.14716 0.16095 -0.17564 0.05985 0.15309 11 12 13 14 15 O O O O O Eigenvalues -- -0.63344 -0.61077 -0.59022 -0.56727 -0.54367 1 1 S 1S 0.03641 -0.01123 0.02492 -0.01325 0.08020 2 1PX 0.00656 -0.05585 -0.04842 0.35807 0.23927 3 1PY -0.04135 0.00813 -0.03964 0.20767 -0.29278 4 1PZ 0.09008 0.08903 -0.00348 -0.20528 -0.01347 5 1D 0 0.00389 -0.00264 0.00225 0.00650 0.01752 6 1D+1 -0.00381 -0.00368 0.00056 -0.01116 -0.01184 7 1D-1 0.01292 0.01602 0.01049 -0.01782 0.05868 8 1D+2 0.00122 0.00306 0.01111 -0.03537 -0.01102 9 1D-2 0.00293 -0.00710 0.00503 -0.00132 0.02742 10 2 O 1S 0.00120 0.06409 -0.06249 0.10603 -0.24969 11 1PX 0.00685 -0.03963 -0.01913 0.24836 0.30872 12 1PY -0.02072 -0.05613 0.05716 -0.00475 0.19529 13 1PZ 0.04474 -0.00649 0.05326 -0.27541 0.33700 14 3 O 1S 0.01649 -0.03217 0.00745 -0.10523 0.24981 15 1PX -0.02097 -0.06832 -0.05255 0.45425 0.07517 16 1PY 0.07115 -0.01142 0.06132 -0.15855 0.46133 17 1PZ 0.10053 0.14496 0.02351 -0.14951 -0.00401 18 4 C 1S -0.04322 -0.03010 -0.19090 -0.02352 -0.01717 19 1PX 0.30561 0.02116 0.13419 -0.03876 -0.12582 20 1PY -0.00073 0.30531 -0.03017 0.02133 0.03326 21 1PZ 0.20258 -0.06670 0.08350 0.06160 -0.05263 22 5 C 1S -0.00361 0.08392 0.17222 0.01734 0.01568 23 1PX -0.00254 -0.24023 -0.00924 -0.07550 0.04385 24 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.94048 42 10 H 1S 0.00000 0.85432 43 11 H 1S 0.00000 0.00000 0.84589 44 12 H 1S 0.00000 0.00000 0.00000 0.85815 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.13946 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 0.91614 47 1PY 0.00000 1.01431 48 1PZ 0.00000 0.00000 0.98704 49 14 C 1S 0.00000 0.00000 0.00000 1.12911 50 1PX 0.00000 0.00000 0.00000 0.00000 1.09441 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.17289 52 1PZ 0.00000 1.15297 53 15 H 1S 0.00000 0.00000 0.83747 54 16 H 1S 0.00000 0.00000 0.00000 0.85812 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85200 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 0.82635 57 19 H 1S 0.00000 0.82553 Gross orbital populations: 1 1 1 S 1S 1.87014 2 1PX 0.84787 3 1PY 0.77051 4 1PZ 0.84755 5 1D 0 0.07042 6 1D+1 0.01797 7 1D-1 0.12601 8 1D+2 0.17660 9 1D-2 0.07578 10 2 O 1S 1.87551 11 1PX 1.65493 12 1PY 1.47545 13 1PZ 1.62264 14 3 O 1S 1.88732 15 1PX 1.61990 16 1PY 1.42016 17 1PZ 1.72241 18 4 C 1S 1.10560 19 1PX 1.06490 20 1PY 0.98708 21 1PZ 1.05987 22 5 C 1S 1.10833 23 1PX 0.95957 24 1PY 1.04438 25 1PZ 0.95528 26 6 C 1S 1.08706 27 1PX 1.01288 28 1PY 0.99511 29 1PZ 1.07868 30 7 C 1S 1.08968 31 1PX 0.89749 32 1PY 0.93022 33 1PZ 0.87775 34 8 C 1S 1.11229 35 1PX 1.01407 36 1PY 1.06800 37 1PZ 1.05540 38 9 C 1S 1.10848 39 1PX 0.99358 40 1PY 1.00850 41 1PZ 0.94048 42 10 H 1S 0.85432 43 11 H 1S 0.84589 44 12 H 1S 0.85815 45 13 C 1S 1.13946 46 1PX 0.91614 47 1PY 1.01431 48 1PZ 0.98704 49 14 C 1S 1.12911 50 1PX 1.09441 51 1PY 1.17289 52 1PZ 1.15297 53 15 H 1S 0.83747 54 16 H 1S 0.85812 55 17 H 1S 0.85200 56 18 H 1S 0.82635 57 19 H 1S 0.82553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.802856 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628531 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.649792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067553 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.795136 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.249758 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.051043 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854324 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858152 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.056952 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.549377 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837470 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858124 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851997 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.825534 Mulliken charges: 1 1 S 1.197144 2 O -0.628531 3 O -0.649792 4 C -0.217451 5 C -0.067553 6 C -0.173717 7 C 0.204864 8 C -0.249758 9 C -0.051043 10 H 0.145676 11 H 0.154114 12 H 0.141848 13 C -0.056952 14 C -0.549377 15 H 0.162530 16 H 0.141876 17 H 0.148003 18 H 0.173655 19 H 0.174466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.197144 2 O -0.628531 3 O -0.649792 4 C -0.063337 5 C 0.074295 6 C -0.173717 7 C 0.204864 8 C -0.087228 9 C 0.090833 13 C 0.236726 14 C -0.201256 APT charges: 1 1 S 1.197144 2 O -0.628531 3 O -0.649792 4 C -0.217451 5 C -0.067553 6 C -0.173717 7 C 0.204864 8 C -0.249758 9 C -0.051043 10 H 0.145676 11 H 0.154114 12 H 0.141848 13 C -0.056952 14 C -0.549377 15 H 0.162530 16 H 0.141876 17 H 0.148003 18 H 0.173655 19 H 0.174466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197144 2 O -0.628531 3 O -0.649792 4 C -0.063337 5 C 0.074295 6 C -0.173717 7 C 0.204864 8 C -0.087228 9 C 0.090833 13 C 0.236726 14 C -0.201256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4496 Y= 1.5982 Z= 2.6058 Tot= 3.0898 N-N= 3.417529489330D+02 E-N=-6.121008285469D+02 KE=-3.439202840045D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162220 -0.911341 2 O -1.097992 -1.081712 3 O -1.076428 -0.892764 4 O -1.015237 -1.009801 5 O -0.988605 -1.003111 6 O -0.902540 -0.909565 7 O -0.848297 -0.862247 8 O -0.774001 -0.778422 9 O -0.750236 -0.666291 10 O -0.712645 -0.678406 11 O -0.633444 -0.623280 12 O -0.610772 -0.581171 13 O -0.590220 -0.606498 14 O -0.567271 -0.465896 15 O -0.543674 -0.421566 16 O -0.534197 -0.438123 17 O -0.526916 -0.524856 18 O -0.515941 -0.473920 19 O -0.510070 -0.468597 20 O -0.496754 -0.484330 21 O -0.477574 -0.440541 22 O -0.455501 -0.440623 23 O -0.440993 -0.339990 24 O -0.434344 -0.436888 25 O -0.423290 -0.280384 26 O -0.399184 -0.372910 27 O -0.374675 -0.370469 28 O -0.341125 -0.302413 29 O -0.308476 -0.329898 30 V -0.035201 -0.288501 31 V -0.008614 -0.182947 32 V 0.021780 -0.140906 33 V 0.030130 -0.273176 34 V 0.046814 -0.188297 35 V 0.093212 -0.216761 36 V 0.103589 -0.057463 37 V 0.141775 -0.215275 38 V 0.143484 -0.208669 39 V 0.160616 -0.228298 40 V 0.169979 -0.198812 41 V 0.179850 -0.221308 42 V 0.184418 -0.205809 43 V 0.192665 -0.211236 44 V 0.205373 -0.227662 45 V 0.206716 -0.234270 46 V 0.209147 -0.257985 47 V 0.213430 -0.240780 48 V 0.213629 -0.245283 49 V 0.222746 -0.220617 50 V 0.225550 -0.218981 51 V 0.227295 -0.235161 52 V 0.233650 -0.244617 53 V 0.279940 -0.066429 54 V 0.289223 -0.120888 55 V 0.295535 -0.098938 56 V 0.300972 -0.103004 57 V 0.331023 -0.039002 Total kinetic energy from orbitals=-3.439202840045D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.284 2.636 124.973 15.377 1.455 53.140 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002264906 -0.000504022 0.004282230 2 8 -0.000640654 0.000211091 -0.000006298 3 8 -0.005197067 0.003129593 0.002448864 4 6 0.000011284 -0.001530461 0.000528678 5 6 0.001349236 0.000958172 0.000856947 6 6 -0.001097786 -0.002930131 -0.000741178 7 6 -0.001142144 0.001096558 -0.001505503 8 6 0.000781639 0.000326105 0.000637638 9 6 -0.000729404 0.001293620 -0.000689386 10 1 0.000209486 -0.000228037 -0.000094311 11 1 -0.000199868 -0.000002698 -0.000102021 12 1 0.000097571 -0.000296855 0.000067442 13 6 0.005981238 -0.001476595 -0.002932529 14 6 0.003613275 0.000516708 -0.002981585 15 1 0.000004636 -0.000049209 0.000033136 16 1 -0.000071296 -0.000051417 0.000029377 17 1 -0.000483421 0.000263221 0.000127763 18 1 -0.000390878 -0.000413047 0.000003750 19 1 0.000169057 -0.000312598 0.000036988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981238 RMS 0.001684803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011720913 RMS 0.002520022 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07768 0.00718 0.00871 0.00939 0.01123 Eigenvalues --- 0.01623 0.01688 0.02012 0.02287 0.02320 Eigenvalues --- 0.02690 0.02803 0.02983 0.03141 0.03421 Eigenvalues --- 0.03761 0.06625 0.07920 0.08466 0.08741 Eigenvalues --- 0.10059 0.10268 0.10934 0.10947 0.11138 Eigenvalues --- 0.11485 0.14331 0.14845 0.15083 0.16451 Eigenvalues --- 0.20980 0.23877 0.25731 0.26244 0.26471 Eigenvalues --- 0.26771 0.27197 0.27436 0.28055 0.28240 Eigenvalues --- 0.32106 0.40872 0.41649 0.43774 0.48573 Eigenvalues --- 0.49379 0.62016 0.63513 0.66408 0.70590 Eigenvalues --- 0.98593 Eigenvectors required to have negative eigenvalues: R3 D26 D31 D23 D33 1 -0.69062 -0.27655 0.26996 -0.24961 0.21563 R2 R13 R4 R11 R10 1 0.20375 0.17355 -0.16296 0.14138 -0.13057 RFO step: Lambda0=1.923738437D-03 Lambda=-8.02728796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453040 RMS(Int)= 0.00033275 Iteration 2 RMS(Cart)= 0.00045747 RMS(Int)= 0.00014068 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00014068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69950 -0.00005 0.00000 -0.00341 -0.00341 2.69609 R2 2.76816 0.00011 0.00000 -0.02131 -0.02131 2.74685 R3 3.82729 -0.00923 0.00000 0.11235 0.11228 3.93957 R4 4.05322 -0.00140 0.00000 0.01712 0.01716 4.07038 R5 2.56202 0.00075 0.00000 -0.00350 -0.00351 2.55851 R6 2.73301 -0.00093 0.00000 0.00359 0.00358 2.73658 R7 2.05444 0.00022 0.00000 0.00117 0.00117 2.05560 R8 2.75115 -0.00145 0.00000 0.00621 0.00622 2.75737 R9 2.06153 -0.00031 0.00000 -0.00106 -0.00106 2.06048 R10 2.74503 -0.00246 0.00000 0.01126 0.01127 2.75630 R11 2.60422 -0.00015 0.00000 -0.01557 -0.01557 2.58865 R12 2.75261 -0.00069 0.00000 0.00626 0.00627 2.75888 R13 2.61508 0.00159 0.00000 -0.01491 -0.01491 2.60017 R14 2.56288 0.00073 0.00000 -0.00345 -0.00346 2.55942 R15 2.05867 0.00006 0.00000 0.00035 0.00035 2.05902 R16 2.05975 0.00008 0.00000 0.00032 0.00032 2.06006 R17 2.04896 -0.00015 0.00000 -0.00160 -0.00160 2.04736 R18 2.05260 -0.00004 0.00000 -0.00313 -0.00308 2.04952 R19 2.05086 -0.00048 0.00000 -0.00252 -0.00252 2.04834 R20 2.04557 0.00034 0.00000 0.00084 0.00084 2.04640 A1 2.26858 -0.00110 0.00000 0.00401 0.00401 2.27259 A2 2.13275 -0.00868 0.00000 -0.01028 -0.01049 2.12226 A3 1.98901 -0.00640 0.00000 -0.00060 -0.00030 1.98872 A4 2.09650 -0.00007 0.00000 0.00137 0.00136 2.09786 A5 2.12613 0.00008 0.00000 0.00112 0.00113 2.12726 A6 2.06053 0.00000 0.00000 -0.00249 -0.00248 2.05805 A7 2.12199 -0.00055 0.00000 0.00139 0.00140 2.12339 A8 2.11655 0.00029 0.00000 0.00122 0.00121 2.11776 A9 2.04459 0.00026 0.00000 -0.00260 -0.00261 2.04198 A10 2.06423 0.00087 0.00000 -0.00259 -0.00260 2.06163 A11 2.10740 0.00272 0.00000 -0.00532 -0.00539 2.10202 A12 2.10221 -0.00372 0.00000 0.01008 0.01003 2.11224 A13 2.05509 0.00032 0.00000 -0.00263 -0.00263 2.05246 A14 2.11513 -0.00154 0.00000 0.00584 0.00580 2.12093 A15 2.10385 0.00104 0.00000 -0.00139 -0.00143 2.10242 A16 2.12026 -0.00050 0.00000 0.00178 0.00179 2.12205 A17 2.04586 0.00025 0.00000 -0.00273 -0.00274 2.04313 A18 2.11706 0.00025 0.00000 0.00095 0.00095 2.11801 A19 2.10789 -0.00010 0.00000 0.00061 0.00061 2.10849 A20 2.05559 0.00006 0.00000 -0.00163 -0.00163 2.05396 A21 2.11970 0.00004 0.00000 0.00102 0.00102 2.12072 A22 1.72654 -0.01172 0.00000 -0.02050 -0.02035 1.70619 A23 1.72951 0.00765 0.00000 0.01383 0.01390 1.74341 A24 2.12639 0.00077 0.00000 0.00475 0.00444 2.13083 A25 2.15558 0.00127 0.00000 0.00967 0.00910 2.16467 A26 1.98485 -0.00172 0.00000 -0.00506 -0.00554 1.97931 A27 2.13205 -0.00005 0.00000 0.00952 0.00907 2.14112 A28 2.10769 0.00007 0.00000 0.00840 0.00794 2.11563 A29 1.95914 -0.00007 0.00000 0.00334 0.00285 1.96199 D1 1.78523 -0.00001 0.00000 -0.00074 -0.00057 1.78466 D2 2.35901 -0.00109 0.00000 -0.00784 -0.00802 2.35100 D3 -0.70244 -0.00023 0.00000 0.00337 0.00311 -0.69933 D4 -2.87468 0.00019 0.00000 0.00038 0.00053 -2.87414 D5 -0.02298 -0.00052 0.00000 -0.00070 -0.00073 -0.02370 D6 3.13083 0.00005 0.00000 -0.00097 -0.00100 3.12983 D7 3.12669 -0.00049 0.00000 -0.00133 -0.00134 3.12535 D8 -0.00269 0.00008 0.00000 -0.00160 -0.00161 -0.00430 D9 0.00110 -0.00045 0.00000 -0.00248 -0.00248 -0.00138 D10 -3.13504 0.00012 0.00000 -0.00292 -0.00291 -3.13794 D11 3.13492 -0.00048 0.00000 -0.00186 -0.00187 3.13305 D12 -0.00122 0.00009 0.00000 -0.00230 -0.00230 -0.00352 D13 0.03317 0.00139 0.00000 0.00181 0.00183 0.03500 D14 3.02892 -0.00003 0.00000 0.01948 0.01940 3.04833 D15 -3.12016 0.00084 0.00000 0.00210 0.00212 -3.11804 D16 -0.12441 -0.00058 0.00000 0.01976 0.01969 -0.10471 D17 -0.02157 -0.00127 0.00000 0.00001 0.00001 -0.02156 D18 2.97618 -0.00257 0.00000 0.01421 0.01423 2.99041 D19 -3.01777 -0.00042 0.00000 -0.01626 -0.01632 -3.03410 D20 -0.02003 -0.00171 0.00000 -0.00207 -0.00210 -0.02213 D21 -1.97037 -0.00447 0.00000 -0.00831 -0.00838 -1.97875 D22 -0.10975 -0.00295 0.00000 -0.00392 -0.00397 -0.11371 D23 2.82613 -0.00112 0.00000 0.05373 0.05380 2.87993 D24 1.02221 -0.00552 0.00000 0.00864 0.00861 1.03082 D25 2.88283 -0.00400 0.00000 0.01304 0.01302 2.89585 D26 -0.46447 -0.00217 0.00000 0.07068 0.07078 -0.39369 D27 0.00099 0.00033 0.00000 -0.00304 -0.00306 -0.00208 D28 3.13987 -0.00006 0.00000 0.00096 0.00094 3.14081 D29 -2.99774 0.00185 0.00000 -0.01776 -0.01775 -3.01549 D30 0.14114 0.00145 0.00000 -0.01376 -0.01375 0.12740 D31 0.54118 0.00096 0.00000 -0.05189 -0.05199 0.48919 D32 -3.06341 0.00080 0.00000 0.00414 0.00420 -3.05922 D33 -2.74825 -0.00044 0.00000 -0.03738 -0.03744 -2.78569 D34 -0.06966 -0.00060 0.00000 0.01865 0.01874 -0.05091 D35 0.00985 0.00053 0.00000 0.00435 0.00437 0.01423 D36 -3.13740 -0.00006 0.00000 0.00480 0.00481 -3.13259 D37 -3.12892 0.00095 0.00000 0.00020 0.00020 -3.12871 D38 0.00701 0.00036 0.00000 0.00064 0.00064 0.00766 Item Value Threshold Converged? Maximum Force 0.011721 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.056727 0.001800 NO RMS Displacement 0.014571 0.001200 NO Predicted change in Energy= 5.814247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062281 -0.285194 -0.286170 2 8 0 1.812560 -1.386447 -1.158165 3 8 0 1.761251 1.127540 -0.448746 4 6 0 -2.775192 0.151414 -0.766816 5 6 0 -1.929409 1.174285 -0.499507 6 6 0 -0.756398 0.996163 0.349841 7 6 0 -0.485368 -0.336468 0.877159 8 6 0 -1.425734 -1.401227 0.540378 9 6 0 -2.514310 -1.168453 -0.231099 10 1 0 0.073839 2.940502 -0.046799 11 1 0 -3.658770 0.283694 -1.387342 12 1 0 -2.101988 2.172803 -0.902070 13 6 0 0.141502 2.017261 0.516088 14 6 0 0.687787 -0.624533 1.535920 15 1 0 -1.214486 -2.393340 0.938229 16 1 0 -3.220148 -1.962633 -0.474971 17 1 0 0.893472 2.043025 1.297208 18 1 0 1.250391 0.123016 2.083244 19 1 0 0.917217 -1.632373 1.858899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426707 0.000000 3 O 1.453571 2.612669 0.000000 4 C 4.880860 4.854446 4.651161 0.000000 5 C 4.255489 4.581868 3.691305 1.353908 0.000000 6 C 3.160907 3.814506 2.644533 2.456838 1.459135 7 C 2.801157 3.244299 2.991428 2.860765 2.502567 8 C 3.754325 3.656749 4.186872 2.437312 2.822820 9 C 4.661369 4.430438 4.857918 1.448138 2.429521 10 H 3.796882 4.793826 2.509133 4.051470 2.708777 11 H 5.853771 5.725150 5.565039 1.087778 2.138245 12 H 4.874651 5.296936 4.027740 2.134833 1.090358 13 C 3.103919 4.144972 2.084729 3.692469 2.455752 14 C 2.307465 3.017238 2.856744 4.230475 3.772059 15 H 4.084193 3.817291 4.814074 3.437842 3.912307 16 H 5.545584 5.111448 5.862097 2.179990 3.392176 17 H 3.048574 4.316811 2.153952 4.614920 3.457102 18 H 2.537700 3.619565 2.771465 4.932440 4.229291 19 H 2.779817 3.156707 3.695232 4.869308 4.641410 6 7 8 9 10 6 C 0.000000 7 C 1.458571 0.000000 8 C 2.496356 1.459939 0.000000 9 C 2.848387 2.457039 1.354385 0.000000 10 H 2.151063 3.450355 4.630778 4.859629 0.000000 11 H 3.456759 3.947537 3.397281 2.180693 4.773683 12 H 2.182287 3.474991 3.913013 3.432813 2.460705 13 C 1.369855 2.462393 3.760702 4.214309 1.083418 14 C 2.473684 1.375951 2.461977 3.697517 3.948596 15 H 3.470558 2.183131 1.089586 2.134764 5.574938 16 H 3.937620 3.457121 2.136827 1.090139 5.922365 17 H 2.171519 2.782019 4.220709 4.925677 1.812076 18 H 2.791822 2.163014 3.444619 4.604026 3.722846 19 H 3.462289 2.147190 2.698397 4.044588 5.025351 11 12 13 14 15 11 H 0.000000 12 H 2.495555 0.000000 13 C 4.590247 2.658686 0.000000 14 C 5.316286 4.642384 2.884018 0.000000 15 H 4.306892 5.002402 4.633606 2.665437 0.000000 16 H 2.463899 4.305175 5.303060 4.594143 2.491048 17 H 5.570006 3.718393 1.084560 2.686104 4.924803 18 H 6.014204 4.934792 2.696994 1.083936 3.703880 19 H 5.928664 5.587299 3.965438 1.082910 2.443535 16 17 18 19 16 H 0.000000 17 H 6.008975 0.000000 18 H 5.556988 2.105154 0.000000 19 H 4.761702 3.718146 1.800757 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 16 0 2.060162 -0.279353 -0.288246 2 8 0 1.810675 -1.378786 -1.162602 3 8 0 1.757012 1.133373 -0.446908 4 6 0 -2.778569 0.151953 -0.760949 5 6 0 -1.933776 1.175294 -0.492317 6 6 0 -0.759320 0.996651 0.354924 7 6 0 -0.485759 -0.336913 0.878566 8 6 0 -1.425178 -1.402098 0.540492 9 6 0 -2.515160 -1.168881 -0.228863 10 1 0 0.067750 2.943073 -0.038093 11 1 0 -3.663205 0.284578 -1.379893 12 1 0 -2.108262 2.174570 -0.892168 13 6 0 0.137448 2.018539 0.522417 14 6 0 0.688716 -0.625028 1.534949 15 1 0 -1.212038 -2.394904 0.935593 16 1 0 -3.220282 -1.963403 -0.473692 17 1 0 0.890494 2.043384 1.302530 18 1 0 1.251098 0.121923 2.083317 19 1 0 0.919953 -1.633353 1.855113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6626161 0.8139352 0.6907359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3416971357 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\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002030 0.001197 -0.001431 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544549153693E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9998 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 16 0.000001111 -0.001061288 0.000525235 2 8 -0.000087451 -0.000107758 -0.000038715 3 8 -0.001043068 0.001722510 0.000363535 4 6 -0.000113931 -0.000411798 0.000071564 5 6 0.000310106 0.000121041 0.000290736 6 6 -0.000918517 -0.000970435 -0.000245412 7 6 -0.001061145 0.000342310 -0.000592123 8 6 0.000313391 0.000137735 0.000278330 9 6 -0.000244121 0.000275315 -0.000205989 10 1 -0.000024813 0.000126632 0.000042163 11 1 0.000005674 0.000001406 -0.000012545 12 1 0.000005695 -0.000007577 -0.000019074 13 6 0.001856917 -0.000066786 -0.000743628 14 6 0.001278454 -0.000099608 -0.000281499 15 1 0.000002659 -0.000009276 -0.000017446 16 1 0.000007121 -0.000002206 -0.000000801 17 1 -0.000140375 0.000030590 0.000273248 18 1 -0.000107008 0.000022141 0.000213344 19 1 -0.000040698 -0.000042949 0.000099077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856917 RMS 0.000525155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001365245 RMS 0.000344745 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06248 0.00714 0.00850 0.00933 0.01122 Eigenvalues --- 0.01607 0.01686 0.02008 0.02287 0.02314 Eigenvalues --- 0.02688 0.02799 0.02978 0.03130 0.03395 Eigenvalues --- 0.03751 0.06612 0.07888 0.08469 0.08737 Eigenvalues --- 0.10056 0.10268 0.10933 0.10947 0.11138 Eigenvalues --- 0.11485 0.14308 0.14845 0.15082 0.16452 Eigenvalues --- 0.20966 0.23851 0.25722 0.26244 0.26470 Eigenvalues --- 0.26768 0.27195 0.27436 0.28055 0.28243 Eigenvalues --- 0.32125 0.40873 0.41654 0.43791 0.48616 Eigenvalues --- 0.49379 0.61999 0.63513 0.66402 0.70593 Eigenvalues --- 0.98564 Eigenvectors required to have negative eigenvalues: R3 D31 D26 D23 D33 1 0.69475 -0.28106 0.27652 0.25009 -0.22479 R2 R4 R13 A1 R11 1 -0.18985 0.17230 -0.16219 0.13516 -0.13131 RFO step: Lambda0=8.140818215D-05 Lambda=-2.34033960D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449773 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69609 0.00012 0.00000 -0.00123 -0.00123 2.69485 R2 2.74685 0.00117 0.00000 -0.00249 -0.00249 2.74436 R3 3.93957 -0.00137 0.00000 0.02587 0.02588 3.96544 R4 4.07038 -0.00014 0.00000 0.00862 0.00862 4.07900 R5 2.55851 0.00025 0.00000 -0.00050 -0.00050 2.55802 R6 2.73658 -0.00023 0.00000 0.00077 0.00077 2.73735 R7 2.05560 0.00000 0.00000 0.00006 0.00006 2.05566 R8 2.75737 -0.00028 0.00000 0.00077 0.00077 2.75813 R9 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R10 2.75630 -0.00049 0.00000 0.00271 0.00271 2.75901 R11 2.58865 0.00090 0.00000 -0.00216 -0.00216 2.58650 R12 2.75888 -0.00025 0.00000 0.00099 0.00099 2.75988 R13 2.60017 0.00100 0.00000 -0.00256 -0.00256 2.59761 R14 2.55942 0.00023 0.00000 -0.00055 -0.00055 2.55887 R15 2.05902 0.00000 0.00000 0.00002 0.00002 2.05904 R16 2.06006 0.00000 0.00000 -0.00003 -0.00003 2.06003 R17 2.04736 0.00009 0.00000 -0.00022 -0.00022 2.04714 R18 2.04952 0.00011 0.00000 0.00005 0.00005 2.04957 R19 2.04834 0.00007 0.00000 -0.00034 -0.00034 2.04800 R20 2.04640 0.00006 0.00000 -0.00032 -0.00032 2.04608 A1 2.27259 0.00001 0.00000 0.00345 0.00345 2.27604 A2 2.12226 -0.00085 0.00000 -0.00340 -0.00340 2.11886 A3 1.98872 -0.00067 0.00000 -0.00217 -0.00216 1.98655 A4 2.09786 -0.00004 0.00000 0.00032 0.00032 2.09818 A5 2.12726 0.00001 0.00000 0.00005 0.00005 2.12731 A6 2.05805 0.00002 0.00000 -0.00038 -0.00038 2.05767 A7 2.12339 -0.00007 0.00000 0.00028 0.00028 2.12368 A8 2.11776 0.00003 0.00000 0.00018 0.00018 2.11793 A9 2.04198 0.00004 0.00000 -0.00045 -0.00045 2.04152 A10 2.06163 0.00011 0.00000 -0.00058 -0.00058 2.06104 A11 2.10202 0.00054 0.00000 0.00112 0.00112 2.10314 A12 2.11224 -0.00066 0.00000 -0.00009 -0.00009 2.11214 A13 2.05246 0.00012 0.00000 -0.00035 -0.00035 2.05211 A14 2.12093 -0.00030 0.00000 0.00090 0.00090 2.12183 A15 2.10242 0.00017 0.00000 -0.00012 -0.00012 2.10230 A16 2.12205 -0.00008 0.00000 0.00020 0.00020 2.12225 A17 2.04313 0.00005 0.00000 -0.00032 -0.00032 2.04281 A18 2.11801 0.00003 0.00000 0.00011 0.00011 2.11812 A19 2.10849 -0.00005 0.00000 0.00013 0.00013 2.10862 A20 2.05396 0.00003 0.00000 -0.00031 -0.00031 2.05365 A21 2.12072 0.00002 0.00000 0.00018 0.00018 2.12090 A22 1.70619 -0.00103 0.00000 -0.00136 -0.00137 1.70483 A23 1.74341 0.00070 0.00000 0.00321 0.00321 1.74661 A24 2.13083 0.00016 0.00000 0.00204 0.00204 2.13287 A25 2.16467 -0.00004 0.00000 -0.00064 -0.00065 2.16402 A26 1.97931 -0.00014 0.00000 -0.00073 -0.00073 1.97858 A27 2.14112 -0.00007 0.00000 0.00178 0.00175 2.14287 A28 2.11563 -0.00002 0.00000 0.00178 0.00176 2.11738 A29 1.96199 0.00000 0.00000 0.00074 0.00072 1.96270 D1 1.78466 -0.00005 0.00000 -0.00159 -0.00159 1.78306 D2 2.35100 -0.00011 0.00000 -0.00445 -0.00445 2.34654 D3 -0.69933 0.00006 0.00000 0.00056 0.00056 -0.69877 D4 -2.87414 0.00001 0.00000 -0.00209 -0.00209 -2.87624 D5 -0.02370 -0.00005 0.00000 0.00012 0.00012 -0.02358 D6 3.12983 -0.00001 0.00000 -0.00047 -0.00047 3.12936 D7 3.12535 -0.00003 0.00000 0.00036 0.00036 3.12571 D8 -0.00430 0.00001 0.00000 -0.00023 -0.00023 -0.00453 D9 -0.00138 -0.00004 0.00000 -0.00026 -0.00026 -0.00164 D10 -3.13794 0.00002 0.00000 -0.00011 -0.00011 -3.13805 D11 3.13305 -0.00005 0.00000 -0.00049 -0.00049 3.13256 D12 -0.00352 0.00001 0.00000 -0.00033 -0.00033 -0.00385 D13 0.03500 0.00012 0.00000 -0.00031 -0.00031 0.03469 D14 3.04833 -0.00001 0.00000 0.00363 0.00364 3.05196 D15 -3.11804 0.00008 0.00000 0.00026 0.00026 -3.11778 D16 -0.10471 -0.00005 0.00000 0.00421 0.00421 -0.10051 D17 -0.02156 -0.00011 0.00000 0.00057 0.00057 -0.02099 D18 2.99041 -0.00021 0.00000 0.00433 0.00433 2.99475 D19 -3.03410 -0.00007 0.00000 -0.00349 -0.00349 -3.03758 D20 -0.02213 -0.00018 0.00000 0.00028 0.00028 -0.02185 D21 -1.97875 -0.00037 0.00000 0.00030 0.00030 -1.97844 D22 -0.11371 -0.00017 0.00000 0.00396 0.00396 -0.10975 D23 2.87993 -0.00031 0.00000 0.00985 0.00985 2.88977 D24 1.03082 -0.00044 0.00000 0.00432 0.00433 1.03515 D25 2.89585 -0.00025 0.00000 0.00799 0.00799 2.90384 D26 -0.39369 -0.00039 0.00000 0.01387 0.01387 -0.37982 D27 -0.00208 0.00003 0.00000 -0.00071 -0.00071 -0.00278 D28 3.14081 -0.00002 0.00000 -0.00054 -0.00054 3.14027 D29 -3.01549 0.00017 0.00000 -0.00451 -0.00451 -3.01999 D30 0.12740 0.00012 0.00000 -0.00434 -0.00434 0.12306 D31 0.48919 0.00025 0.00000 -0.01373 -0.01374 0.47545 D32 -3.05922 -0.00003 0.00000 -0.00057 -0.00057 -3.05978 D33 -2.78569 0.00014 0.00000 -0.00988 -0.00988 -2.79557 D34 -0.05091 -0.00014 0.00000 0.00329 0.00329 -0.04762 D35 0.01423 0.00005 0.00000 0.00055 0.00055 0.01478 D36 -3.13259 -0.00001 0.00000 0.00039 0.00039 -3.13220 D37 -3.12871 0.00010 0.00000 0.00038 0.00038 -3.12833 D38 0.00766 0.00003 0.00000 0.00022 0.00022 0.00787 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.017184 0.001800 NO RMS Displacement 0.004498 0.001200 NO Predicted change in Energy= 2.905584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.066792 -0.285964 -0.293270 2 8 0 1.815971 -1.388491 -1.162268 3 8 0 1.769542 1.126369 -0.454506 4 6 0 -2.775429 0.151207 -0.767273 5 6 0 -1.930077 1.174224 -0.500500 6 6 0 -0.756661 0.997190 0.349215 7 6 0 -0.485654 -0.336475 0.877895 8 6 0 -1.426406 -1.401478 0.540684 9 6 0 -2.514664 -1.168806 -0.230762 10 1 0 0.069537 2.945272 -0.037706 11 1 0 -3.658850 0.282812 -1.388218 12 1 0 -2.102412 2.172431 -0.903973 13 6 0 0.138616 2.018489 0.518932 14 6 0 0.683695 -0.623926 1.540855 15 1 0 -1.215128 -2.393518 0.938725 16 1 0 -3.220705 -1.962809 -0.474546 17 1 0 0.895395 2.038610 1.295596 18 1 0 1.251210 0.124847 2.081032 19 1 0 0.913727 -1.630950 1.865369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426055 0.000000 3 O 1.452254 2.612969 0.000000 4 C 4.884967 4.858770 4.658918 0.000000 5 C 4.260288 4.586756 3.700214 1.353644 0.000000 6 C 3.167201 3.820274 2.654121 2.457164 1.459541 7 C 2.808765 3.250612 3.000185 2.861377 2.503706 8 C 3.760623 3.662407 4.194579 2.437508 2.823472 9 C 4.666160 4.435128 4.865419 1.448543 2.429875 10 H 3.807260 4.805848 2.524311 4.053751 2.710949 11 H 5.857081 5.728698 5.572328 1.087808 2.138063 12 H 4.878414 5.301001 4.035875 2.134710 1.090370 13 C 3.112562 4.153007 2.098423 3.692252 2.455914 14 C 2.321894 3.028776 2.867762 4.230109 3.772569 15 H 4.090305 3.822541 4.820679 3.438109 3.912966 16 H 5.549981 5.115751 5.869070 2.180143 3.392252 17 H 3.049642 4.316663 2.158512 4.614397 3.457805 18 H 2.543865 3.623277 2.775007 4.932277 4.229195 19 H 2.792537 3.168503 3.703652 4.869985 4.642581 6 7 8 9 10 6 C 0.000000 7 C 1.460003 0.000000 8 C 2.497764 1.460465 0.000000 9 C 2.849295 2.457392 1.354094 0.000000 10 H 2.151125 3.452018 4.633208 4.862201 0.000000 11 H 3.457124 3.948159 3.397249 2.180839 4.776342 12 H 2.182365 3.476142 3.913674 3.433224 2.462735 13 C 1.368714 2.462605 3.761110 4.214355 1.083302 14 C 2.474398 1.374598 2.461190 3.696623 3.950723 15 H 3.471975 2.183405 1.089595 2.134575 5.577316 16 H 3.938487 3.457537 2.136654 1.090122 5.925013 17 H 2.170134 2.778992 4.218395 4.924001 1.811566 18 H 2.791365 2.162650 3.445573 4.604317 3.720242 19 H 3.463529 2.146867 2.698828 4.044899 5.027540 11 12 13 14 15 11 H 0.000000 12 H 2.495527 0.000000 13 C 4.590266 2.659052 0.000000 14 C 5.315951 4.643186 2.885099 0.000000 15 H 4.306876 5.003068 4.634076 2.664497 0.000000 16 H 2.463652 4.305252 5.303091 4.593342 2.491021 17 H 5.570173 3.720598 1.084586 2.682175 4.921932 18 H 6.014095 4.934535 2.695163 1.083755 3.705381 19 H 5.929315 5.588564 3.966371 1.082738 2.443809 16 17 18 19 16 H 0.000000 17 H 6.007248 0.000000 18 H 5.557635 2.099048 0.000000 19 H 4.762233 3.713576 1.800896 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 16 0 2.064208 -0.279426 -0.289158 2 8 0 1.815827 -1.381198 -1.159812 3 8 0 1.764671 1.132619 -0.448678 4 6 0 -2.778434 0.150185 -0.765758 5 6 0 -1.934993 1.174270 -0.497044 6 6 0 -0.761837 0.998072 0.353204 7 6 0 -0.488916 -0.335846 0.880256 8 6 0 -1.427641 -1.401984 0.540984 9 6 0 -2.515785 -1.170110 -0.230863 10 1 0 0.061313 2.948074 -0.030536 11 1 0 -3.661669 0.281134 -1.387106 12 1 0 -2.108754 2.172729 -0.899279 13 6 0 0.131597 2.020656 0.524892 14 6 0 0.680482 -0.622214 1.543596 15 1 0 -1.214944 -2.394202 0.937821 16 1 0 -3.220319 -1.964977 -0.476187 17 1 0 0.887830 2.041006 1.302081 18 1 0 1.246373 0.126787 2.085160 19 1 0 0.912008 -1.629285 1.866898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586746 0.8114680 0.6893328 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1271557917 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\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000588 0.000739 -0.000109 Ang= 0.11 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) = -0.541022151555E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 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 16 -0.000001701 -0.000223425 0.000100963 2 8 -0.000019965 -0.000029371 -0.000009077 3 8 -0.000218223 0.000353814 0.000098903 4 6 -0.000025239 -0.000107506 0.000017095 5 6 0.000084193 0.000040918 0.000084732 6 6 -0.000225566 -0.000287908 -0.000059950 7 6 -0.000295465 0.000101774 -0.000179488 8 6 0.000082941 0.000043714 0.000067788 9 6 -0.000065044 0.000069443 -0.000054638 10 1 -0.000027946 0.000014886 -0.000002907 11 1 0.000001456 -0.000000338 -0.000003051 12 1 0.000000765 -0.000001076 -0.000000684 13 6 0.000452240 0.000042190 -0.000142312 14 6 0.000330684 -0.000031673 -0.000052507 15 1 0.000000932 -0.000001084 -0.000001996 16 1 0.000002716 0.000000164 -0.000002046 17 1 -0.000038691 0.000019304 0.000061048 18 1 -0.000024926 0.000014261 0.000047845 19 1 -0.000013160 -0.000018087 0.000030283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452240 RMS 0.000126766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292741 RMS 0.000080304 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04595 0.00708 0.00822 0.00932 0.01122 Eigenvalues --- 0.01596 0.01685 0.01991 0.02287 0.02298 Eigenvalues --- 0.02652 0.02788 0.02952 0.03100 0.03377 Eigenvalues --- 0.03753 0.06593 0.07874 0.08463 0.08736 Eigenvalues --- 0.10055 0.10266 0.10933 0.10947 0.11138 Eigenvalues --- 0.11484 0.14299 0.14845 0.15082 0.16450 Eigenvalues --- 0.20959 0.23850 0.25727 0.26244 0.26470 Eigenvalues --- 0.26770 0.27194 0.27436 0.28055 0.28249 Eigenvalues --- 0.32132 0.40874 0.41653 0.43793 0.48643 Eigenvalues --- 0.49380 0.62006 0.63513 0.66405 0.70597 Eigenvalues --- 0.98572 Eigenvectors required to have negative eigenvalues: R3 D31 D26 D23 D33 1 0.70275 -0.29031 0.27805 0.25051 -0.23153 R4 R2 R13 A1 D34 1 0.18045 -0.17471 -0.14622 0.13919 0.12472 RFO step: Lambda0=5.326418188D-06 Lambda=-1.60807823D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126490 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69485 0.00003 0.00000 -0.00032 -0.00032 2.69453 R2 2.74436 0.00025 0.00000 -0.00078 -0.00078 2.74358 R3 3.96544 -0.00029 0.00000 0.00815 0.00815 3.97360 R4 4.07900 -0.00003 0.00000 0.00257 0.00257 4.08156 R5 2.55802 0.00006 0.00000 -0.00011 -0.00011 2.55790 R6 2.73735 -0.00007 0.00000 0.00017 0.00017 2.73752 R7 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 R8 2.75813 -0.00008 0.00000 0.00020 0.00020 2.75834 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75901 -0.00015 0.00000 0.00059 0.00059 2.75960 R11 2.58650 0.00024 0.00000 -0.00048 -0.00048 2.58601 R12 2.75988 -0.00007 0.00000 0.00021 0.00021 2.76009 R13 2.59761 0.00027 0.00000 -0.00055 -0.00055 2.59706 R14 2.55887 0.00006 0.00000 -0.00012 -0.00012 2.55874 R15 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R16 2.06003 0.00000 0.00000 -0.00002 -0.00002 2.06002 R17 2.04714 0.00002 0.00000 -0.00004 -0.00004 2.04710 R18 2.04957 0.00002 0.00000 -0.00009 -0.00009 2.04948 R19 2.04800 0.00002 0.00000 -0.00005 -0.00005 2.04795 R20 2.04608 0.00002 0.00000 -0.00006 -0.00006 2.04602 A1 2.27604 0.00001 0.00000 0.00104 0.00104 2.27708 A2 2.11886 -0.00018 0.00000 -0.00065 -0.00065 2.11821 A3 1.98655 -0.00013 0.00000 0.00027 0.00027 1.98683 A4 2.09818 -0.00001 0.00000 0.00008 0.00008 2.09827 A5 2.12731 0.00001 0.00000 0.00001 0.00001 2.12732 A6 2.05767 0.00001 0.00000 -0.00009 -0.00009 2.05757 A7 2.12368 -0.00002 0.00000 0.00008 0.00008 2.12376 A8 2.11793 0.00001 0.00000 0.00003 0.00003 2.11796 A9 2.04152 0.00001 0.00000 -0.00011 -0.00011 2.04142 A10 2.06104 0.00003 0.00000 -0.00016 -0.00016 2.06088 A11 2.10314 0.00010 0.00000 0.00003 0.00003 2.10317 A12 2.11214 -0.00013 0.00000 0.00028 0.00028 2.11243 A13 2.05211 0.00003 0.00000 -0.00006 -0.00006 2.05205 A14 2.12183 -0.00007 0.00000 0.00023 0.00023 2.12206 A15 2.10230 0.00004 0.00000 -0.00005 -0.00005 2.10225 A16 2.12225 -0.00002 0.00000 0.00007 0.00007 2.12232 A17 2.04281 0.00001 0.00000 -0.00009 -0.00009 2.04272 A18 2.11812 0.00001 0.00000 0.00002 0.00002 2.11814 A19 2.10862 -0.00002 0.00000 0.00000 0.00000 2.10862 A20 2.05365 0.00001 0.00000 -0.00006 -0.00006 2.05360 A21 2.12090 0.00001 0.00000 0.00006 0.00006 2.12095 A22 1.70483 -0.00024 0.00000 -0.00063 -0.00063 1.70420 A23 1.74661 0.00018 0.00000 0.00136 0.00136 1.74797 A24 2.13287 0.00001 0.00000 0.00004 0.00004 2.13290 A25 2.16402 0.00001 0.00000 0.00015 0.00015 2.16417 A26 1.97858 -0.00002 0.00000 0.00003 0.00003 1.97861 A27 2.14287 -0.00002 0.00000 0.00030 0.00030 2.14317 A28 2.11738 -0.00001 0.00000 0.00045 0.00045 2.11783 A29 1.96270 0.00001 0.00000 0.00028 0.00028 1.96298 D1 1.78306 -0.00001 0.00000 -0.00113 -0.00113 1.78194 D2 2.34654 -0.00002 0.00000 -0.00168 -0.00168 2.34486 D3 -0.69877 0.00001 0.00000 0.00107 0.00107 -0.69769 D4 -2.87624 0.00002 0.00000 0.00084 0.00084 -2.87540 D5 -0.02358 -0.00001 0.00000 0.00021 0.00021 -0.02337 D6 3.12936 0.00000 0.00000 0.00004 0.00004 3.12940 D7 3.12571 -0.00001 0.00000 0.00020 0.00020 3.12591 D8 -0.00453 0.00000 0.00000 0.00003 0.00003 -0.00450 D9 -0.00164 -0.00001 0.00000 0.00007 0.00007 -0.00157 D10 -3.13805 0.00000 0.00000 0.00009 0.00009 -3.13796 D11 3.13256 -0.00001 0.00000 0.00008 0.00008 3.13264 D12 -0.00385 0.00000 0.00000 0.00009 0.00009 -0.00376 D13 0.03469 0.00002 0.00000 -0.00051 -0.00051 0.03418 D14 3.05196 0.00000 0.00000 0.00091 0.00091 3.05287 D15 -3.11778 0.00002 0.00000 -0.00035 -0.00035 -3.11812 D16 -0.10051 -0.00001 0.00000 0.00107 0.00107 -0.09944 D17 -0.02099 -0.00002 0.00000 0.00052 0.00052 -0.02047 D18 2.99475 -0.00005 0.00000 0.00161 0.00161 2.99636 D19 -3.03758 -0.00001 0.00000 -0.00089 -0.00089 -3.03847 D20 -0.02185 -0.00004 0.00000 0.00020 0.00020 -0.02165 D21 -1.97844 -0.00010 0.00000 -0.00087 -0.00087 -1.97931 D22 -0.10975 -0.00005 0.00000 0.00038 0.00038 -0.10937 D23 2.88977 -0.00007 0.00000 0.00233 0.00233 2.89210 D24 1.03515 -0.00011 0.00000 0.00056 0.00056 1.03571 D25 2.90384 -0.00006 0.00000 0.00181 0.00181 2.90565 D26 -0.37982 -0.00009 0.00000 0.00376 0.00376 -0.37606 D27 -0.00278 0.00001 0.00000 -0.00026 -0.00026 -0.00304 D28 3.14027 0.00000 0.00000 -0.00025 -0.00025 3.14002 D29 -3.01999 0.00004 0.00000 -0.00136 -0.00136 -3.02135 D30 0.12306 0.00003 0.00000 -0.00135 -0.00135 0.12171 D31 0.47545 0.00006 0.00000 -0.00397 -0.00397 0.47148 D32 -3.05978 -0.00001 0.00000 -0.00069 -0.00069 -3.06047 D33 -2.79557 0.00003 0.00000 -0.00284 -0.00284 -2.79842 D34 -0.04762 -0.00004 0.00000 0.00043 0.00043 -0.04719 D35 0.01478 0.00001 0.00000 -0.00004 -0.00004 0.01474 D36 -3.13220 -0.00001 0.00000 -0.00006 -0.00006 -3.13225 D37 -3.12833 0.00002 0.00000 -0.00005 -0.00005 -3.12839 D38 0.00787 0.00001 0.00000 -0.00007 -0.00007 0.00780 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy= 1.859482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.068154 -0.286792 -0.294989 2 8 0 1.816684 -1.389496 -1.163297 3 8 0 1.772377 1.125506 -0.455539 4 6 0 -2.775537 0.151251 -0.767254 5 6 0 -1.930373 1.174331 -0.500432 6 6 0 -0.756632 0.997438 0.349047 7 6 0 -0.485645 -0.336485 0.877951 8 6 0 -1.426413 -1.401553 0.540501 9 6 0 -2.514619 -1.168897 -0.230909 10 1 0 0.067685 2.946458 -0.035889 11 1 0 -3.659023 0.282769 -1.388142 12 1 0 -2.102884 2.172571 -0.903752 13 6 0 0.137708 2.019080 0.519593 14 6 0 0.682672 -0.623786 1.542187 15 1 0 -1.215038 -2.393615 0.938448 16 1 0 -3.220580 -1.962900 -0.474888 17 1 0 0.895912 2.038241 1.294822 18 1 0 1.251414 0.125461 2.080356 19 1 0 0.912639 -1.630547 1.867465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425886 0.000000 3 O 1.451842 2.613067 0.000000 4 C 4.886333 4.859963 4.661530 0.000000 5 C 4.262077 4.588359 3.703344 1.353584 0.000000 6 C 3.169139 3.821857 2.657000 2.457262 1.459648 7 C 2.810719 3.252113 3.002378 2.861502 2.503946 8 C 3.762012 3.663434 4.196472 2.437531 2.823596 9 C 4.667336 4.436011 4.867554 1.448632 2.429959 10 H 3.810893 4.809422 2.529416 4.053639 2.710806 11 H 5.858322 5.729781 5.574949 1.087817 2.138023 12 H 4.880227 5.302707 4.039169 2.134673 1.090371 13 C 3.115640 4.155655 2.102736 3.692121 2.455811 14 C 2.325584 3.031821 2.870259 4.230060 3.772734 15 H 4.091383 3.823208 4.822039 3.438156 3.913096 16 H 5.550892 5.116320 5.870966 2.180177 3.392271 17 H 3.050808 4.317354 2.159870 4.614371 3.457913 18 H 2.545443 3.624350 2.775294 4.932127 4.228991 19 H 2.795908 3.171895 3.705580 4.870235 4.642951 6 7 8 9 10 6 C 0.000000 7 C 1.460316 0.000000 8 C 2.498082 1.460577 0.000000 9 C 2.849539 2.457482 1.354029 0.000000 10 H 2.150896 3.452389 4.633546 4.862352 0.000000 11 H 3.457231 3.948289 3.397227 2.180867 4.776210 12 H 2.182392 3.476390 3.913801 3.433315 2.462409 13 C 1.368460 2.462859 3.761335 4.214414 1.083279 14 C 2.474580 1.374306 2.461003 3.696443 3.951604 15 H 3.472286 2.183451 1.089600 2.134536 5.577731 16 H 3.938719 3.457639 2.136624 1.090113 5.925133 17 H 2.169945 2.778813 4.218337 4.923952 1.811521 18 H 2.791061 2.162532 3.445821 4.604380 3.719910 19 H 3.463865 2.146842 2.698970 4.045046 5.028486 11 12 13 14 15 11 H 0.000000 12 H 2.495507 0.000000 13 C 4.590141 2.658895 0.000000 14 C 5.315919 4.643442 2.885728 0.000000 15 H 4.306868 5.003201 4.634354 2.664226 0.000000 16 H 2.463593 4.305262 5.303136 4.593169 2.491031 17 H 5.570225 3.720826 1.084537 2.681986 4.921835 18 H 6.013952 4.934255 2.694831 1.083727 3.705817 19 H 5.929574 5.588982 3.966995 1.082708 2.443840 16 17 18 19 16 H 0.000000 17 H 6.007204 0.000000 18 H 5.557810 2.098135 0.000000 19 H 4.762413 3.713247 1.801015 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 16 0 2.065424 -0.279483 -0.289330 2 8 0 1.817197 -1.382034 -1.158765 3 8 0 1.766957 1.132333 -0.449146 4 6 0 -2.778602 0.149062 -0.766833 5 6 0 -1.935830 1.173656 -0.498261 6 6 0 -0.762709 0.998504 0.352433 7 6 0 -0.489613 -0.335267 0.880633 8 6 0 -1.427823 -1.401989 0.541293 9 6 0 -2.515614 -1.170960 -0.231192 10 1 0 0.058081 2.949491 -0.030073 11 1 0 -3.661641 0.279256 -1.388636 12 1 0 -2.109910 2.171850 -0.901020 13 6 0 0.129353 2.021834 0.524784 14 6 0 0.678522 -0.620697 1.545995 15 1 0 -1.214886 -2.393923 0.938727 16 1 0 -3.219676 -1.966212 -0.476586 17 1 0 0.886626 2.041947 1.300898 18 1 0 1.245119 0.129296 2.085387 19 1 0 0.910165 -1.627235 1.870771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576013 0.8107996 0.6888945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665177099 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\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 0.000184 -0.000106 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825517186E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9998 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 16 0.000003624 -0.000025986 0.000000093 2 8 -0.000001256 -0.000001921 -0.000001072 3 8 -0.000013664 0.000034033 0.000011410 4 6 -0.000001479 -0.000007118 0.000000732 5 6 0.000006416 0.000000841 0.000004745 6 6 -0.000019089 -0.000019100 0.000006485 7 6 -0.000018368 0.000008124 -0.000011605 8 6 0.000005654 0.000003472 0.000004603 9 6 -0.000003693 0.000004484 -0.000003832 10 1 -0.000004817 0.000005231 0.000003616 11 1 0.000000010 0.000000021 0.000000129 12 1 -0.000000270 0.000000038 0.000000147 13 6 0.000036681 -0.000004595 -0.000024479 14 6 0.000019231 0.000001811 -0.000003585 15 1 0.000000083 0.000000018 -0.000000156 16 1 0.000000125 -0.000000024 -0.000000130 17 1 -0.000003850 0.000000845 0.000005282 18 1 -0.000003772 0.000000948 0.000006112 19 1 -0.000001564 -0.000001121 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036681 RMS 0.000010453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027523 RMS 0.000005286 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04302 0.00711 0.00815 0.00927 0.01122 Eigenvalues --- 0.01598 0.01689 0.01975 0.02283 0.02289 Eigenvalues --- 0.02611 0.02783 0.02929 0.03085 0.03384 Eigenvalues --- 0.03751 0.06578 0.07885 0.08457 0.08735 Eigenvalues --- 0.10053 0.10265 0.10933 0.10947 0.11138 Eigenvalues --- 0.11484 0.14301 0.14845 0.15082 0.16449 Eigenvalues --- 0.20949 0.23840 0.25698 0.26244 0.26470 Eigenvalues --- 0.26767 0.27191 0.27435 0.28055 0.28234 Eigenvalues --- 0.32114 0.40873 0.41652 0.43787 0.48621 Eigenvalues --- 0.49379 0.62017 0.63513 0.66408 0.70596 Eigenvalues --- 0.98590 Eigenvectors required to have negative eigenvalues: R3 D31 D26 D23 D33 1 0.70380 -0.28989 0.27806 0.25251 -0.23042 R4 R2 R13 A1 D34 1 0.17650 -0.17153 -0.14483 0.13949 0.12709 RFO step: Lambda0=2.022921343D-08 Lambda=-1.17168659D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69453 0.00000 0.00000 -0.00003 -0.00003 2.69451 R2 2.74358 0.00003 0.00000 -0.00003 -0.00003 2.74355 R3 3.97360 -0.00002 0.00000 0.00050 0.00050 3.97409 R4 4.08156 0.00000 0.00000 0.00004 0.00004 4.08160 R5 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R6 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R7 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R8 2.75834 -0.00001 0.00000 0.00001 0.00001 2.75835 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75960 -0.00001 0.00000 0.00004 0.00004 2.75963 R11 2.58601 0.00002 0.00000 -0.00003 -0.00003 2.58598 R12 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R13 2.59706 0.00001 0.00000 -0.00005 -0.00005 2.59701 R14 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R19 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 A1 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A2 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11817 A3 1.98683 0.00000 0.00000 0.00010 0.00010 1.98692 A4 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A5 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A6 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A7 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A8 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A9 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A10 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A11 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A12 2.11243 -0.00001 0.00000 0.00000 0.00000 2.11243 A13 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A14 2.12206 -0.00001 0.00000 0.00002 0.00002 2.12208 A15 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A16 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A17 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A18 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A19 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A20 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A21 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A22 1.70420 0.00000 0.00000 0.00006 0.00006 1.70426 A23 1.74797 0.00000 0.00000 0.00019 0.00019 1.74816 A24 2.13290 0.00000 0.00000 0.00003 0.00003 2.13294 A25 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16415 A26 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A27 2.14317 0.00000 0.00000 0.00003 0.00003 2.14319 A28 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A29 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 D1 1.78194 0.00000 0.00000 -0.00029 -0.00029 1.78165 D2 2.34486 0.00000 0.00000 -0.00027 -0.00027 2.34459 D3 -0.69769 0.00001 0.00000 0.00029 0.00029 -0.69740 D4 -2.87540 0.00000 0.00000 0.00019 0.00019 -2.87521 D5 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D6 3.12940 0.00000 0.00000 0.00001 0.00001 3.12942 D7 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D8 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D9 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D10 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D11 3.13264 0.00000 0.00000 0.00003 0.00003 3.13266 D12 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D13 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03414 D14 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D15 -3.11812 0.00000 0.00000 -0.00005 -0.00005 -3.11817 D16 -0.09944 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D17 -0.02047 0.00000 0.00000 0.00004 0.00004 -0.02042 D18 2.99636 0.00000 0.00000 0.00012 0.00012 2.99648 D19 -3.03847 0.00000 0.00000 0.00003 0.00003 -3.03845 D20 -0.02165 0.00000 0.00000 0.00010 0.00010 -0.02155 D21 -1.97931 0.00000 0.00000 -0.00007 -0.00007 -1.97938 D22 -0.10937 0.00001 0.00000 0.00021 0.00021 -0.10916 D23 2.89210 -0.00001 0.00000 0.00014 0.00014 2.89224 D24 1.03571 0.00000 0.00000 -0.00005 -0.00005 1.03566 D25 2.90565 0.00000 0.00000 0.00023 0.00023 2.90588 D26 -0.37606 -0.00001 0.00000 0.00015 0.00015 -0.37591 D27 -0.00304 0.00000 0.00000 -0.00001 -0.00001 -0.00305 D28 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D29 -3.02135 0.00000 0.00000 -0.00009 -0.00009 -3.02144 D30 0.12171 0.00000 0.00000 -0.00009 -0.00009 0.12161 D31 0.47148 0.00001 0.00000 -0.00029 -0.00029 0.47120 D32 -3.06047 0.00000 0.00000 -0.00004 -0.00004 -3.06051 D33 -2.79842 0.00001 0.00000 -0.00021 -0.00021 -2.79863 D34 -0.04719 0.00000 0.00000 0.00004 0.00004 -0.04715 D35 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D36 -3.13225 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D37 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D38 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy= 4.256175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4518 -DE/DX = 0.0 ! ! R3 R(3,13) 2.1027 -DE/DX = 0.0 ! ! R4 R(3,17) 2.1599 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4596 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3685 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4606 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3743 -DE/DX = 0.0 ! ! R14 R(8,9) 1.354 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0845 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4672 -DE/DX = 0.0 ! ! A2 A(1,3,13) 121.3642 -DE/DX = 0.0 ! ! A3 A(1,3,17) 113.8367 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.2219 -DE/DX = 0.0 ! ! A5 A(5,4,11) 121.8864 -DE/DX = 0.0 ! ! A6 A(9,4,11) 117.8903 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6824 -DE/DX = 0.0 ! ! A8 A(4,5,12) 121.3501 -DE/DX = 0.0 ! ! A9 A(6,5,12) 116.9646 -DE/DX = 0.0 ! ! A10 A(5,6,7) 118.0799 -DE/DX = 0.0 ! ! A11 A(5,6,13) 120.5028 -DE/DX = 0.0 ! ! A12 A(7,6,13) 121.0331 -DE/DX = 0.0 ! ! A13 A(6,7,8) 117.5738 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.5851 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.4502 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6 -DE/DX = 0.0 ! ! A17 A(7,8,15) 117.0392 -DE/DX = 0.0 ! ! A18 A(9,8,15) 121.3608 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.8152 -DE/DX = 0.0 ! ! A20 A(4,9,16) 117.6623 -DE/DX = 0.0 ! ! A21 A(8,9,16) 121.5218 -DE/DX = 0.0 ! ! A22 A(3,13,6) 97.6435 -DE/DX = 0.0 ! ! A23 A(3,13,10) 100.1515 -DE/DX = 0.0 ! ! A24 A(6,13,10) 122.2064 -DE/DX = 0.0 ! ! A25 A(6,13,17) 123.9979 -DE/DX = 0.0 ! ! A26 A(10,13,17) 113.3658 -DE/DX = 0.0 ! ! A27 A(7,14,18) 122.7944 -DE/DX = 0.0 ! ! A28 A(7,14,19) 121.3428 -DE/DX = 0.0 ! ! A29 A(18,14,19) 112.4705 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 102.0975 -DE/DX = 0.0 ! ! D2 D(2,1,3,17) 134.3506 -DE/DX = 0.0 ! ! D3 D(1,3,13,6) -39.9749 -DE/DX = 0.0 ! ! D4 D(1,3,13,10) -164.7482 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -1.3391 -DE/DX = 0.0 ! ! D6 D(9,4,5,12) 179.3016 -DE/DX = 0.0 ! ! D7 D(11,4,5,6) 179.1015 -DE/DX = 0.0 ! ! D8 D(11,4,5,12) -0.2577 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.0899 -DE/DX = 0.0 ! ! D10 D(5,4,9,16) -179.792 -DE/DX = 0.0 ! ! D11 D(11,4,9,8) 179.4868 -DE/DX = 0.0 ! ! D12 D(11,4,9,16) -0.2153 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 1.9586 -DE/DX = 0.0 ! ! D14 D(4,5,6,13) 174.9167 -DE/DX = 0.0 ! ! D15 D(12,5,6,7) -178.6554 -DE/DX = 0.0 ! ! D16 D(12,5,6,13) -5.6972 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -1.1727 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) 171.6788 -DE/DX = 0.0 ! ! D19 D(13,6,7,8) -174.0917 -DE/DX = 0.0 ! ! D20 D(13,6,7,14) -1.2402 -DE/DX = 0.0 ! ! D21 D(5,6,13,3) -113.4062 -DE/DX = 0.0 ! ! D22 D(5,6,13,10) -6.2665 -DE/DX = 0.0 ! ! D23 D(5,6,13,17) 165.7052 -DE/DX = 0.0 ! ! D24 D(7,6,13,3) 59.342 -DE/DX = 0.0 ! ! D25 D(7,6,13,10) 166.4816 -DE/DX = 0.0 ! ! D26 D(7,6,13,17) -21.5467 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -0.1743 -DE/DX = 0.0 ! ! D28 D(6,7,8,15) 179.91 -DE/DX = 0.0 ! ! D29 D(14,7,8,9) -173.1108 -DE/DX = 0.0 ! ! D30 D(14,7,8,15) 6.9734 -DE/DX = 0.0 ! ! D31 D(6,7,14,18) 27.0141 -DE/DX = 0.0 ! ! D32 D(6,7,14,19) -175.3523 -DE/DX = 0.0 ! ! D33 D(8,7,14,18) -160.3374 -DE/DX = 0.0 ! ! D34 D(8,7,14,19) -2.7038 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.8446 -DE/DX = 0.0 ! ! D36 D(7,8,9,16) -179.465 -DE/DX = 0.0 ! ! D37 D(15,8,9,4) -179.2433 -DE/DX = 0.0 ! ! D38 D(15,8,9,16) 0.4471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.068154 -0.286792 -0.294989 2 8 0 1.816684 -1.389496 -1.163297 3 8 0 1.772377 1.125506 -0.455539 4 6 0 -2.775537 0.151251 -0.767254 5 6 0 -1.930373 1.174331 -0.500432 6 6 0 -0.756632 0.997438 0.349047 7 6 0 -0.485645 -0.336485 0.877951 8 6 0 -1.426413 -1.401553 0.540501 9 6 0 -2.514619 -1.168897 -0.230909 10 1 0 0.067685 2.946458 -0.035889 11 1 0 -3.659023 0.282769 -1.388142 12 1 0 -2.102884 2.172571 -0.903752 13 6 0 0.137708 2.019080 0.519593 14 6 0 0.682672 -0.623786 1.542187 15 1 0 -1.215038 -2.393615 0.938448 16 1 0 -3.220580 -1.962900 -0.474888 17 1 0 0.895912 2.038241 1.294822 18 1 0 1.251414 0.125461 2.080356 19 1 0 0.912639 -1.630547 1.867465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425886 0.000000 3 O 1.451842 2.613067 0.000000 4 C 4.886333 4.859963 4.661530 0.000000 5 C 4.262077 4.588359 3.703344 1.353584 0.000000 6 C 3.169139 3.821857 2.657000 2.457262 1.459648 7 C 2.810719 3.252113 3.002378 2.861502 2.503946 8 C 3.762012 3.663434 4.196472 2.437531 2.823596 9 C 4.667336 4.436011 4.867554 1.448632 2.429959 10 H 3.810893 4.809422 2.529416 4.053639 2.710806 11 H 5.858322 5.729781 5.574949 1.087817 2.138023 12 H 4.880227 5.302707 4.039169 2.134673 1.090371 13 C 3.115640 4.155655 2.102736 3.692121 2.455811 14 C 2.325584 3.031821 2.870259 4.230060 3.772734 15 H 4.091383 3.823208 4.822039 3.438156 3.913096 16 H 5.550892 5.116320 5.870966 2.180177 3.392271 17 H 3.050808 4.317354 2.159870 4.614371 3.457913 18 H 2.545443 3.624350 2.775294 4.932127 4.228991 19 H 2.795908 3.171895 3.705580 4.870235 4.642951 6 7 8 9 10 6 C 0.000000 7 C 1.460316 0.000000 8 C 2.498082 1.460577 0.000000 9 C 2.849539 2.457482 1.354029 0.000000 10 H 2.150896 3.452389 4.633546 4.862352 0.000000 11 H 3.457231 3.948289 3.397227 2.180867 4.776210 12 H 2.182392 3.476390 3.913801 3.433315 2.462409 13 C 1.368460 2.462859 3.761335 4.214414 1.083279 14 C 2.474580 1.374306 2.461003 3.696443 3.951604 15 H 3.472286 2.183451 1.089600 2.134536 5.577731 16 H 3.938719 3.457639 2.136624 1.090113 5.925133 17 H 2.169945 2.778813 4.218337 4.923952 1.811521 18 H 2.791061 2.162532 3.445821 4.604380 3.719910 19 H 3.463865 2.146842 2.698970 4.045046 5.028486 11 12 13 14 15 11 H 0.000000 12 H 2.495507 0.000000 13 C 4.590141 2.658895 0.000000 14 C 5.315919 4.643442 2.885728 0.000000 15 H 4.306868 5.003201 4.634354 2.664226 0.000000 16 H 2.463593 4.305262 5.303136 4.593169 2.491031 17 H 5.570225 3.720826 1.084537 2.681986 4.921835 18 H 6.013952 4.934255 2.694831 1.083727 3.705817 19 H 5.929574 5.588982 3.966995 1.082708 2.443840 16 17 18 19 16 H 0.000000 17 H 6.007204 0.000000 18 H 5.557810 2.098135 0.000000 19 H 4.762413 3.713247 1.801015 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 16 0 2.065424 -0.279483 -0.289330 2 8 0 1.817197 -1.382034 -1.158765 3 8 0 1.766957 1.132333 -0.449146 4 6 0 -2.778602 0.149062 -0.766833 5 6 0 -1.935830 1.173656 -0.498261 6 6 0 -0.762709 0.998504 0.352433 7 6 0 -0.489613 -0.335267 0.880633 8 6 0 -1.427823 -1.401989 0.541293 9 6 0 -2.515614 -1.170960 -0.231192 10 1 0 0.058081 2.949491 -0.030073 11 1 0 -3.661641 0.279256 -1.388636 12 1 0 -2.109910 2.171850 -0.901020 13 6 0 0.129353 2.021834 0.524784 14 6 0 0.678522 -0.620697 1.545995 15 1 0 -1.214886 -2.393923 0.938727 16 1 0 -3.219676 -1.966212 -0.476586 17 1 0 0.886626 2.041947 1.300898 18 1 0 1.245119 0.129296 2.085387 19 1 0 0.910165 -1.627235 1.870771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576013 0.8107996 0.6888945 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 1 1 S 1S 0.62511 -0.05911 0.05837 0.03924 -0.00586 2 1PX -0.12199 -0.02341 -0.01407 0.03444 0.01739 3 1PY 0.01078 0.16708 0.42125 0.08148 -0.00054 4 1PZ -0.18344 0.09979 0.09836 -0.05426 -0.04744 5 1D 0 -0.02558 -0.00851 -0.03372 -0.01125 -0.00119 6 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00460 7 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00756 8 1D+2 -0.08188 0.00798 -0.02460 -0.01971 -0.00526 9 1D-2 -0.00392 -0.01388 -0.03386 -0.00482 -0.00161 10 2 O 1S 0.47502 -0.28179 -0.47903 -0.02380 0.05903 11 1PX 0.02951 -0.02663 -0.03267 0.00838 0.00905 12 1PY 0.22481 -0.07529 -0.09058 0.00982 0.01410 13 1PZ 0.14906 -0.05980 -0.10120 -0.01355 -0.00149 14 3 O 1S 0.39514 0.16891 0.59372 0.15458 0.03067 15 1PX 0.02489 -0.01494 0.04289 0.05878 -0.02200 16 1PY -0.23577 -0.03161 -0.17855 -0.06513 0.01468 17 1PZ 0.00750 0.03343 0.04032 -0.03087 0.00264 18 4 C 1S 0.01506 0.27698 -0.16395 0.36624 0.17675 19 1PX 0.00851 0.09261 -0.04627 0.03901 0.04929 20 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 21 1PZ 0.00494 0.06168 -0.03268 0.03947 -0.00470 22 5 C 1S 0.02356 0.30729 -0.15136 0.14486 0.38240 23 1PX 0.01037 0.03229 0.00481 -0.13181 0.03104 24 1PY -0.00767 -0.09035 0.05326 -0.10975 0.01348 25 1PZ 0.00674 0.04647 -0.01381 -0.05438 0.01745 26 6 C 1S 0.06822 0.38387 -0.10952 -0.27890 0.29205 27 1PX 0.02354 -0.01063 0.04873 -0.16612 -0.03751 28 1PY -0.01772 -0.05941 0.03622 -0.04587 0.19157 29 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08854 30 7 C 1S 0.09731 0.38050 -0.12662 -0.27194 -0.30999 31 1PX 0.03427 -0.03687 0.04714 -0.15042 -0.04024 32 1PY 0.00678 0.03572 0.01154 -0.08262 0.18563 33 1PZ -0.00918 -0.04393 0.02568 -0.06011 -0.06056 34 8 C 1S 0.03682 0.30302 -0.16222 0.15003 -0.36706 35 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04003 36 1PY 0.01571 0.10461 -0.04552 -0.00650 -0.01963 37 1PZ 0.00064 -0.03300 0.02462 -0.09602 -0.01962 38 9 C 1S 0.01746 0.28023 -0.16928 0.37492 -0.15795 39 1PX 0.00949 0.07615 -0.03870 0.01536 -0.08770 40 1PY 0.00542 0.07248 -0.03898 0.06648 0.07889 41 1PZ 0.00376 0.03008 -0.01484 -0.00703 -0.07868 42 10 H 1S 0.01079 0.06886 -0.00169 -0.11760 0.14625 43 11 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 44 12 H 1S 0.00664 0.09599 -0.04537 0.03480 0.17745 45 13 C 1S 0.04409 0.20571 -0.00349 -0.33848 0.31398 46 1PX 0.00053 -0.05323 0.03962 0.04411 -0.08909 47 1PY -0.02950 -0.08543 0.00440 0.08565 -0.03168 48 1PZ -0.00117 -0.00997 0.00106 -0.01454 -0.04008 49 14 C 1S 0.09893 0.18262 -0.02658 -0.30865 -0.30689 50 1PX 0.00115 -0.08346 0.03495 0.07195 0.09604 51 1PY 0.01572 0.03645 0.01520 -0.05434 0.02752 52 1PZ -0.04588 -0.04852 0.01268 0.04138 0.04127 53 15 H 1S 0.01328 0.09189 -0.05030 0.03755 -0.16768 54 16 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06410 55 17 H 1S 0.02622 0.08192 0.01770 -0.15045 0.09582 56 18 H 1S 0.04549 0.07304 0.00807 -0.13945 -0.09546 57 19 H 1S 0.03504 0.05693 -0.01689 -0.10551 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 S 1S -0.04025 0.03300 -0.00697 -0.41627 -0.31021 2 1PX 0.01675 -0.03054 -0.00520 -0.01561 -0.02093 3 1PY 0.00275 -0.03435 0.01493 -0.00277 -0.00063 4 1PZ -0.05383 0.07902 -0.02599 -0.08780 -0.00341 5 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 6 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 7 1D-1 0.00822 0.00405 0.00035 0.01274 -0.00116 8 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 9 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 10 2 O 1S 0.06574 -0.01849 -0.00127 0.40025 0.31371 11 1PX 0.00670 -0.00849 -0.00029 -0.03156 -0.03582 12 1PY 0.00566 -0.00715 0.00759 -0.14186 -0.15216 13 1PZ -0.01140 0.02219 -0.01049 -0.13646 -0.11189 14 3 O 1S 0.05735 -0.05201 -0.03153 0.41797 0.29734 15 1PX -0.03523 -0.04909 0.00430 -0.07438 -0.01839 16 1PY 0.03718 0.03397 -0.03246 0.25304 0.15723 17 1PZ 0.00897 0.05787 -0.01114 -0.02187 -0.04159 18 4 C 1S -0.26363 0.30221 0.10915 0.16777 -0.18829 19 1PX -0.03378 -0.11955 -0.06545 -0.05365 0.07106 20 1PY -0.20568 -0.15398 -0.22696 0.06321 -0.09170 21 1PZ 0.03404 -0.03767 0.02124 -0.05289 0.07412 22 5 C 1S -0.30085 -0.17139 -0.28634 -0.07350 0.10646 23 1PX 0.13934 -0.14441 0.05281 -0.15112 0.18569 24 1PY 0.06895 -0.04312 -0.17303 -0.07633 0.08886 25 1PZ 0.07016 -0.08816 0.08588 -0.08118 0.10132 26 6 C 1S 0.10884 -0.19994 0.21730 -0.14612 0.16042 27 1PX 0.13706 0.17436 0.10165 0.08224 -0.11977 28 1PY 0.14115 0.14448 -0.25720 -0.06330 0.03447 29 1PZ 0.04172 0.06551 0.14590 0.06735 -0.08915 30 7 C 1S -0.13616 -0.18342 0.20360 0.16180 -0.13083 31 1PX -0.14826 0.22228 -0.01402 -0.04673 0.09433 32 1PY 0.01978 -0.00034 0.30598 -0.10005 0.13127 33 1PZ -0.08515 0.12748 -0.08081 0.02869 0.05405 34 8 C 1S 0.28026 -0.19860 -0.29885 0.04900 -0.12704 35 1PX -0.16265 -0.12120 -0.01989 0.15544 -0.18484 36 1PY -0.05309 -0.07509 0.18803 0.06584 -0.06199 37 1PZ -0.08801 -0.06445 -0.06072 0.09167 -0.09870 38 9 C 1S 0.30189 0.27570 0.10345 -0.14678 0.19181 39 1PX 0.08464 -0.16801 -0.14117 0.00148 -0.04887 40 1PY -0.14293 0.05062 0.14544 0.10894 -0.12680 41 1PZ 0.09579 -0.12548 -0.13063 -0.02702 0.00517 42 10 H 1S 0.16777 0.13580 -0.17389 0.08567 -0.13448 43 11 H 1S -0.12725 0.19352 0.05823 0.12454 -0.15389 44 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05751 45 13 C 1S 0.36729 0.27445 -0.14999 0.12080 -0.20909 46 1PX -0.01725 0.09133 -0.02569 0.14438 -0.10419 47 1PY -0.00271 0.05761 -0.17512 0.07434 -0.11820 48 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07163 49 14 C 1S -0.33199 0.31791 -0.16509 -0.09024 0.23976 50 1PX 0.02959 0.09551 -0.07814 -0.16675 0.10611 51 1PY 0.00326 0.02337 0.14303 -0.01678 0.00497 52 1PZ 0.01044 0.05887 -0.08023 -0.02332 0.13812 53 15 H 1S 0.11609 -0.07445 -0.25268 0.02461 -0.06668 54 16 H 1S 0.15053 0.18169 0.05572 -0.11082 0.16353 55 17 H 1S 0.15465 0.19282 -0.06936 0.12478 -0.16429 56 18 H 1S -0.13516 0.20957 -0.07439 -0.10495 0.18000 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 1 1 S 1S 0.03072 -0.00738 0.01927 -0.00648 0.07341 2 1PX 0.00193 -0.06355 -0.04074 0.39709 0.22156 3 1PY -0.03499 0.00454 -0.02761 0.18229 -0.30987 4 1PZ 0.08734 0.08972 -0.00888 -0.21495 -0.00491 5 1D 0 0.00267 -0.00281 0.00171 0.01160 0.01555 6 1D+1 -0.00337 -0.00290 0.00068 -0.01492 -0.01177 7 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 8 1D+2 0.00075 0.00395 0.00909 -0.03261 -0.01041 9 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02735 10 2 O 1S 0.00683 0.05625 -0.05058 0.08533 -0.25805 11 1PX 0.00315 -0.04401 -0.01652 0.29459 0.30331 12 1PY -0.02293 -0.05170 0.05080 0.00586 0.20703 13 1PZ 0.04022 0.00122 0.03780 -0.26842 0.35887 14 3 O 1S 0.01550 -0.02773 0.00327 -0.09500 0.27021 15 1PX -0.02265 -0.07665 -0.04006 0.45800 0.05677 16 1PY 0.06267 -0.00539 0.04540 -0.12525 0.48172 17 1PZ 0.09599 0.13694 0.01598 -0.15934 -0.00968 18 4 C 1S -0.03859 -0.03062 -0.19099 -0.01702 -0.01869 19 1PX 0.30360 0.01605 0.14047 -0.04012 -0.10141 20 1PY 0.00761 0.30612 -0.03166 0.03905 0.03066 21 1PZ 0.20125 -0.07347 0.09185 0.05561 -0.04731 22 5 C 1S -0.00557 0.08366 0.17286 0.01088 0.01849 23 1PX -0.00722 -0.23844 -0.00776 -0.08590 0.04006 24 1PY -0.27423 0.02787 0.20118 0.05551 0.01582 25 1PZ 0.07677 -0.16294 -0.07576 0.05900 0.05474 26 6 C 1S -0.09189 -0.02705 -0.21227 -0.01082 0.06881 27 1PX -0.11647 0.17190 -0.10943 -0.11276 -0.09384 28 1PY -0.15453 -0.16601 -0.14004 0.01969 -0.13609 29 1PZ -0.02314 0.17009 -0.05931 0.21460 0.02852 30 7 C 1S -0.10236 -0.02698 0.20187 0.05865 0.02358 31 1PX -0.15143 0.08168 0.16008 -0.10875 -0.12616 32 1PY 0.05271 0.27298 -0.03029 0.07561 0.08711 33 1PZ -0.09879 -0.01189 0.05987 0.20849 -0.02681 34 8 C 1S -0.00621 0.07846 -0.18115 -0.00661 -0.00803 35 1PX -0.11177 -0.19916 -0.05141 -0.07870 0.04884 36 1PY 0.22487 -0.20047 0.18748 0.05289 -0.05402 37 1PZ -0.12765 -0.07263 -0.10220 0.08100 0.08929 38 9 C 1S -0.03727 -0.02565 0.18476 0.01431 -0.02109 39 1PX 0.25916 0.12190 -0.10275 -0.04050 -0.13834 40 1PY 0.22777 -0.24829 -0.12714 -0.01215 -0.11637 41 1PZ 0.11133 0.14842 -0.04243 0.07609 -0.02688 42 10 H 1S 0.07234 -0.22060 0.18059 0.03608 -0.04284 43 11 H 1S -0.25328 0.02633 -0.21267 -0.00538 0.07171 44 12 H 1S -0.18350 0.11601 0.24061 0.03698 -0.00008 45 13 C 1S 0.06473 -0.05332 0.01706 0.04892 -0.03257 46 1PX 0.22169 0.17262 0.20520 -0.07225 0.13499 47 1PY 0.15025 -0.20806 0.29066 0.13081 -0.00031 48 1PZ 0.09526 0.21580 -0.00984 0.19785 0.06729 49 14 C 1S 0.06814 -0.05980 -0.02747 0.04064 -0.01660 50 1PX 0.25320 0.06634 -0.26017 -0.09833 0.07601 51 1PY 0.02639 0.32441 0.11957 0.11913 -0.06327 52 1PZ 0.14568 -0.02009 -0.21399 0.22744 0.09511 53 15 H 1S -0.17606 0.10699 -0.24342 -0.02849 0.06251 54 16 H 1S -0.25526 0.03184 0.21005 0.02032 0.12026 55 17 H 1S 0.19354 0.16451 0.10398 0.08810 0.09193 56 18 H 1S 0.18853 0.14150 -0.11890 0.11852 0.02537 57 19 H 1S 0.07795 -0.21222 -0.17338 -0.02485 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 1 1 S 1S 0.07584 -0.00168 0.08334 0.05294 -0.02534 2 1PX 0.04392 0.00845 0.24938 0.12852 -0.11600 3 1PY 0.07952 -0.05549 -0.06335 -0.05514 -0.05344 4 1PZ 0.34088 -0.00657 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-0.10185 0.18467 25 1PZ 0.06740 -0.17329 -0.05843 0.00138 0.14726 26 6 C 1S 0.02345 -0.04404 -0.02536 -0.01002 -0.05468 27 1PX -0.17790 0.17301 0.15868 -0.01755 -0.13877 28 1PY -0.12353 0.06541 0.24166 -0.02035 0.22692 29 1PZ -0.05124 0.06960 0.03771 -0.13008 0.01351 30 7 C 1S 0.03929 0.04622 -0.03068 0.01776 -0.04983 31 1PX -0.21366 -0.15736 0.19017 0.15534 -0.01936 32 1PY -0.03509 -0.03192 -0.13930 0.07395 -0.14793 33 1PZ -0.14807 -0.08087 0.08451 0.01868 0.20624 34 8 C 1S 0.02378 0.05967 -0.02719 0.05494 0.06997 35 1PX 0.18490 -0.11686 -0.03903 -0.06129 0.08364 36 1PY 0.06891 0.40582 0.02053 -0.12806 -0.03326 37 1PZ 0.10004 -0.17739 -0.07182 -0.05220 0.21981 38 9 C 1S -0.02188 0.03193 0.05402 -0.04944 0.00715 39 1PX -0.17868 0.23996 0.09788 0.12998 -0.09950 40 1PY -0.04138 0.11253 0.13240 0.02561 0.33995 41 1PZ -0.10196 0.12754 0.00207 0.02960 -0.01315 42 10 H 1S 0.01228 -0.01753 -0.18816 0.29785 -0.17255 43 11 H 1S 0.13023 0.17883 -0.15490 0.09489 -0.07939 44 12 H 1S 0.09217 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0.08564 -0.04317 48 1PZ 0.13580 0.15415 -0.23655 -0.04552 0.02113 49 14 C 1S -0.13430 -0.10072 -0.03288 -0.03419 0.22581 50 1PX -0.08076 0.06189 0.03068 0.06837 0.08655 51 1PY -0.11056 0.06660 0.39476 0.21526 -0.11324 52 1PZ -0.08022 0.01920 0.01490 0.03276 0.11234 53 15 H 1S -0.07850 0.32881 -0.17874 0.09414 0.18260 54 16 H 1S 0.00374 -0.08914 -0.26951 0.39086 -0.23457 55 17 H 1S 0.16279 0.02080 0.43366 0.13899 0.02273 56 18 H 1S 0.21773 -0.01689 -0.29664 -0.16510 -0.16787 57 19 H 1S 0.04006 0.10789 0.37986 0.18486 -0.30070 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29400 0.30005 1 1 S 1S -0.00098 0.00069 -0.11265 -0.00197 0.07725 2 1PX 0.00001 0.01395 -0.00624 0.04045 -0.02239 3 1PY -0.00076 0.00730 -0.00365 0.00547 0.02700 4 1PZ -0.00008 -0.00518 0.00995 -0.01399 -0.06725 5 1D 0 0.00040 0.00255 0.47512 0.72224 0.23506 6 1D+1 -0.00201 -0.01269 0.42616 -0.50131 0.65145 7 1D-1 0.00155 -0.00171 -0.40625 -0.21807 0.10912 8 1D+2 0.00052 0.00422 0.55135 -0.40271 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0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.209078 5 C -0.079247 6 C -0.141978 7 C 0.191598 8 C -0.243037 9 C -0.058274 10 H 0.147421 11 H 0.153605 12 H 0.143515 13 C -0.101377 14 C -0.529681 15 H 0.161788 16 H 0.142546 17 H 0.151123 18 H 0.173329 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.055472 5 C 0.064268 6 C -0.141978 7 C 0.191598 8 C -0.081248 9 C 0.084272 13 C 0.197167 14 C -0.182748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4341 Y= 1.3985 Z= 2.4967 Tot= 2.8944 N-N= 3.410665177099D+02 E-N=-6.107130812220D+02 KE=-3.438860055485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910264 2 O -1.097434 -1.073390 3 O -1.081524 -0.901413 4 O -1.015901 -1.014796 5 O -0.989767 -1.004418 6 O -0.902940 -0.910539 7 O -0.846333 -0.860955 8 O -0.773038 -0.778210 9 O -0.746403 -0.663281 10 O -0.713350 -0.678494 11 O -0.633008 -0.623530 12 O -0.610608 -0.581180 13 O -0.591273 -0.608797 14 O -0.564106 -0.457076 15 O -0.542226 -0.411909 16 O -0.534581 -0.438535 17 O -0.527147 -0.524050 18 O -0.517149 -0.439491 19 O -0.510297 -0.510787 20 O -0.496223 -0.483928 21 O -0.478656 -0.444135 22 O -0.454131 -0.442667 23 O -0.439606 -0.332781 24 O -0.433491 -0.429688 25 O -0.424425 -0.287635 26 O -0.399861 -0.381500 27 O -0.378265 -0.372089 28 O -0.341869 -0.293160 29 O -0.310611 -0.335602 30 V -0.035474 -0.293157 31 V -0.008127 -0.172522 32 V 0.022676 -0.138799 33 V 0.031833 -0.272290 34 V 0.045132 -0.197243 35 V 0.093209 -0.224254 36 V 0.104192 -0.046700 37 V 0.140923 -0.216697 38 V 0.143109 -0.210918 39 V 0.158659 -0.229721 40 V 0.169283 -0.198196 41 V 0.181679 -0.213884 42 V 0.187303 -0.207652 43 V 0.193699 -0.211947 44 V 0.206809 -0.223417 45 V 0.208159 -0.236800 46 V 0.212820 -0.253369 47 V 0.214344 -0.248340 48 V 0.214696 -0.242218 49 V 0.223189 -0.221074 50 V 0.224975 -0.220843 51 V 0.226757 -0.233537 52 V 0.233125 -0.242227 53 V 0.284566 -0.064585 54 V 0.294002 -0.120918 55 V 0.300046 -0.096027 56 V 0.305194 -0.103163 57 V 0.335972 -0.038826 Total kinetic energy from orbitals=-3.438860055485D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||endo_DA_pm6_opt_02_breaksym||0,1|S,2.068 1536045,-0.286791951,-0.2949892886|O,1.8166837672,-1.3894962693,-1.163 2966976|O,1.7723770147,1.1255061161,-0.4555388272|C,-2.7755367247,0.15 12506684,-0.7672540293|C,-1.930373108,1.1743309285,-0.5004319148|C,-0. 75663239,0.9974375839,0.3490472981|C,-0.4856446015,-0.3364850745,0.877 9507671|C,-1.4264132643,-1.4015526058,0.540501407|C,-2.5146192831,-1.1 688968789,-0.2309090366|H,0.0676852418,2.9464575531,-0.0358891957|H,-3 .6590230983,0.2827687962,-1.3881418401|H,-2.1028840141,2.1725707134,-0 .903751684|C,0.1377075633,2.0190799903,0.5195929843|C,0.6826723806,-0. 6237861362,1.5421872701|H,-1.2150375025,-2.3936151609,0.9384476522|H,- 3.2205802859,-1.9628996751,-0.4748880647|H,0.8959117042,2.0382406875,1 .2948218241|H,1.2514137482,0.1254612558,2.0803560719|H,0.912639248,-1. 6305465416,1.8674653038||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054 083|RMSD=7.076e-009|RMSF=1.045e-005|Dipole=-0.1685443,0.5513213,0.9820 433|PG=C01 [X(C8H8O2S1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 13:46:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_breaksym.chk" --------------------------- endo_DA_pm6_opt_02_breaksym --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.0681536045,-0.286791951,-0.2949892886 O,0,1.8166837672,-1.3894962693,-1.1632966976 O,0,1.7723770147,1.1255061161,-0.4555388272 C,0,-2.7755367247,0.1512506684,-0.7672540293 C,0,-1.930373108,1.1743309285,-0.5004319148 C,0,-0.75663239,0.9974375839,0.3490472981 C,0,-0.4856446015,-0.3364850745,0.8779507671 C,0,-1.4264132643,-1.4015526058,0.540501407 C,0,-2.5146192831,-1.1688968789,-0.2309090366 H,0,0.0676852418,2.9464575531,-0.0358891957 H,0,-3.6590230983,0.2827687962,-1.3881418401 H,0,-2.1028840141,2.1725707134,-0.903751684 C,0,0.1377075633,2.0190799903,0.5195929843 C,0,0.6826723806,-0.6237861362,1.5421872701 H,0,-1.2150375025,-2.3936151609,0.9384476522 H,0,-3.2205802859,-1.9628996751,-0.4748880647 H,0,0.8959117042,2.0382406875,1.2948218241 H,0,1.2514137482,0.1254612558,2.0803560719 H,0,0.912639248,-1.6305465416,1.8674653038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4518 calculate D2E/DX2 analytically ! ! R3 R(3,13) 2.1027 calculate D2E/DX2 analytically ! ! R4 R(3,17) 2.1599 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3685 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4606 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3743 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.4672 calculate D2E/DX2 analytically ! ! A2 A(1,3,13) 121.3642 calculate D2E/DX2 analytically ! ! A3 A(1,3,17) 113.8367 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.2219 calculate D2E/DX2 analytically ! ! A5 A(5,4,11) 121.8864 calculate D2E/DX2 analytically ! ! A6 A(9,4,11) 117.8903 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.6824 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 121.3501 calculate D2E/DX2 analytically ! ! A9 A(6,5,12) 116.9646 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 118.0799 calculate D2E/DX2 analytically ! ! A11 A(5,6,13) 120.5028 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 121.0331 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 117.5738 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.5851 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.4502 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.6 calculate D2E/DX2 analytically ! ! A17 A(7,8,15) 117.0392 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 121.3608 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.8152 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 117.6623 calculate D2E/DX2 analytically ! ! A21 A(8,9,16) 121.5218 calculate D2E/DX2 analytically ! ! A22 A(3,13,6) 97.6435 calculate D2E/DX2 analytically ! ! A23 A(3,13,10) 100.1515 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 122.2064 calculate D2E/DX2 analytically ! ! A25 A(6,13,17) 123.9979 calculate D2E/DX2 analytically ! ! A26 A(10,13,17) 113.3658 calculate D2E/DX2 analytically ! ! A27 A(7,14,18) 122.7944 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 121.3428 calculate D2E/DX2 analytically ! ! A29 A(18,14,19) 112.4705 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 102.0975 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,17) 134.3506 calculate D2E/DX2 analytically ! ! D3 D(1,3,13,6) -39.9749 calculate D2E/DX2 analytically ! ! D4 D(1,3,13,10) -164.7482 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -1.3391 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,12) 179.3016 calculate D2E/DX2 analytically ! ! D7 D(11,4,5,6) 179.1015 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,12) -0.2577 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.0899 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,16) -179.792 calculate D2E/DX2 analytically ! ! D11 D(11,4,9,8) 179.4868 calculate D2E/DX2 analytically ! ! D12 D(11,4,9,16) -0.2153 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 1.9586 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,13) 174.9167 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,7) -178.6554 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,13) -5.6972 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -1.1727 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) 171.6788 calculate D2E/DX2 analytically ! ! D19 D(13,6,7,8) -174.0917 calculate D2E/DX2 analytically ! ! D20 D(13,6,7,14) -1.2402 calculate D2E/DX2 analytically ! ! D21 D(5,6,13,3) -113.4062 calculate D2E/DX2 analytically ! ! D22 D(5,6,13,10) -6.2665 calculate D2E/DX2 analytically ! ! D23 D(5,6,13,17) 165.7052 calculate D2E/DX2 analytically ! ! D24 D(7,6,13,3) 59.342 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,10) 166.4816 calculate D2E/DX2 analytically ! ! D26 D(7,6,13,17) -21.5467 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -0.1743 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,15) 179.91 calculate D2E/DX2 analytically ! ! D29 D(14,7,8,9) -173.1108 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,15) 6.9734 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,18) 27.0141 calculate D2E/DX2 analytically ! ! D32 D(6,7,14,19) -175.3523 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,18) -160.3374 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,19) -2.7038 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.8446 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,16) -179.465 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,4) -179.2433 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,16) 0.4471 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.068154 -0.286792 -0.294989 2 8 0 1.816684 -1.389496 -1.163297 3 8 0 1.772377 1.125506 -0.455539 4 6 0 -2.775537 0.151251 -0.767254 5 6 0 -1.930373 1.174331 -0.500432 6 6 0 -0.756632 0.997438 0.349047 7 6 0 -0.485645 -0.336485 0.877951 8 6 0 -1.426413 -1.401553 0.540501 9 6 0 -2.514619 -1.168897 -0.230909 10 1 0 0.067685 2.946458 -0.035889 11 1 0 -3.659023 0.282769 -1.388142 12 1 0 -2.102884 2.172571 -0.903752 13 6 0 0.137708 2.019080 0.519593 14 6 0 0.682672 -0.623786 1.542187 15 1 0 -1.215038 -2.393615 0.938448 16 1 0 -3.220580 -1.962900 -0.474888 17 1 0 0.895912 2.038241 1.294822 18 1 0 1.251414 0.125461 2.080356 19 1 0 0.912639 -1.630547 1.867465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425886 0.000000 3 O 1.451842 2.613067 0.000000 4 C 4.886333 4.859963 4.661530 0.000000 5 C 4.262077 4.588359 3.703344 1.353584 0.000000 6 C 3.169139 3.821857 2.657000 2.457262 1.459648 7 C 2.810719 3.252113 3.002378 2.861502 2.503946 8 C 3.762012 3.663434 4.196472 2.437531 2.823596 9 C 4.667336 4.436011 4.867554 1.448632 2.429959 10 H 3.810893 4.809422 2.529416 4.053639 2.710806 11 H 5.858322 5.729781 5.574949 1.087817 2.138023 12 H 4.880227 5.302707 4.039169 2.134673 1.090371 13 C 3.115640 4.155655 2.102736 3.692121 2.455811 14 C 2.325584 3.031821 2.870259 4.230060 3.772734 15 H 4.091383 3.823208 4.822039 3.438156 3.913096 16 H 5.550892 5.116320 5.870966 2.180177 3.392271 17 H 3.050808 4.317354 2.159870 4.614371 3.457913 18 H 2.545443 3.624350 2.775294 4.932127 4.228991 19 H 2.795908 3.171895 3.705580 4.870235 4.642951 6 7 8 9 10 6 C 0.000000 7 C 1.460316 0.000000 8 C 2.498082 1.460577 0.000000 9 C 2.849539 2.457482 1.354029 0.000000 10 H 2.150896 3.452389 4.633546 4.862352 0.000000 11 H 3.457231 3.948289 3.397227 2.180867 4.776210 12 H 2.182392 3.476390 3.913801 3.433315 2.462409 13 C 1.368460 2.462859 3.761335 4.214414 1.083279 14 C 2.474580 1.374306 2.461003 3.696443 3.951604 15 H 3.472286 2.183451 1.089600 2.134536 5.577731 16 H 3.938719 3.457639 2.136624 1.090113 5.925133 17 H 2.169945 2.778813 4.218337 4.923952 1.811521 18 H 2.791061 2.162532 3.445821 4.604380 3.719910 19 H 3.463865 2.146842 2.698970 4.045046 5.028486 11 12 13 14 15 11 H 0.000000 12 H 2.495507 0.000000 13 C 4.590141 2.658895 0.000000 14 C 5.315919 4.643442 2.885728 0.000000 15 H 4.306868 5.003201 4.634354 2.664226 0.000000 16 H 2.463593 4.305262 5.303136 4.593169 2.491031 17 H 5.570225 3.720826 1.084537 2.681986 4.921835 18 H 6.013952 4.934255 2.694831 1.083727 3.705817 19 H 5.929574 5.588982 3.966995 1.082708 2.443840 16 17 18 19 16 H 0.000000 17 H 6.007204 0.000000 18 H 5.557810 2.098135 0.000000 19 H 4.762413 3.713247 1.801015 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 16 0 2.065424 -0.279483 -0.289330 2 8 0 1.817197 -1.382034 -1.158765 3 8 0 1.766957 1.132333 -0.449146 4 6 0 -2.778602 0.149062 -0.766833 5 6 0 -1.935830 1.173656 -0.498261 6 6 0 -0.762709 0.998504 0.352433 7 6 0 -0.489613 -0.335267 0.880633 8 6 0 -1.427823 -1.401989 0.541293 9 6 0 -2.515614 -1.170960 -0.231192 10 1 0 0.058081 2.949491 -0.030073 11 1 0 -3.661641 0.279256 -1.388636 12 1 0 -2.109910 2.171850 -0.901020 13 6 0 0.129353 2.021834 0.524784 14 6 0 0.678522 -0.620697 1.545995 15 1 0 -1.214886 -2.393923 0.938727 16 1 0 -3.219676 -1.966212 -0.476586 17 1 0 0.886626 2.041947 1.300898 18 1 0 1.245119 0.129296 2.085387 19 1 0 0.910165 -1.627235 1.870771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576013 0.8107996 0.6888945 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.903085799495 -0.528145621713 -0.546755351019 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 O2 Shell 2 SP 6 bf 10 - 13 3.434005120315 -2.611665590110 -2.189747822746 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 O3 Shell 3 SP 6 bf 14 - 17 3.339065570946 2.139798568493 -0.848763553061 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 C4 Shell 4 SP 6 bf 18 - 21 -5.250797560220 0.281686623832 -1.449104068962 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 22 - 25 -3.658189379958 2.217889214339 -0.941576984313 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 26 - 29 -1.441310251109 1.886899583403 0.666001569500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -0.925235019089 -0.633563068761 1.664155881080 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -2.698195220368 -2.649375793656 1.022894648660 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 C9 Shell 9 SP 6 bf 38 - 41 -4.753821623143 -2.212794353162 -0.436889426448 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 H10 Shell 10 S 6 bf 42 - 42 0.109757198466 5.573729604002 -0.056830463083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -6.919498576706 0.527716503632 -2.624142202715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -3.987151910844 4.104202389376 -1.702680955088 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 C13 Shell 13 SP 6 bf 45 - 48 0.244441992840 3.820712889932 0.991697564733 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 C14 Shell 14 SP 6 bf 49 - 52 1.282221617664 -1.172946456202 2.921506366682 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 H15 Shell 15 S 6 bf 53 - 53 -2.295801058345 -4.523858520486 1.773937488862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 -6.084306610956 -3.715601895839 -0.900617699304 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 H17 Shell 17 S 6 bf 55 - 55 1.675479832758 3.858719839711 2.458341873281 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 H18 Shell 18 S 6 bf 56 - 56 2.352933402387 0.244334172789 3.940809664238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.719962061528 -3.075027811201 3.535245610973 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 341.0665177099 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\gcw114\Desktop\2017comlab\ex3\endo_DA_pm6_opt_02_breaksym.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) = -0.540825516964E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 1 1 S 1S 0.62511 -0.05911 0.05837 0.03924 -0.00586 2 1PX -0.12199 -0.02341 -0.01407 0.03444 0.01739 3 1PY 0.01078 0.16708 0.42125 0.08148 -0.00054 4 1PZ -0.18344 0.09979 0.09836 -0.05426 -0.04744 5 1D 0 -0.02558 -0.00851 -0.03372 -0.01125 -0.00119 6 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00460 7 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00756 8 1D+2 -0.08188 0.00798 -0.02460 -0.01971 -0.00526 9 1D-2 -0.00392 -0.01388 -0.03386 -0.00482 -0.00161 10 2 O 1S 0.47502 -0.28179 -0.47903 -0.02380 0.05903 11 1PX 0.02951 -0.02663 -0.03267 0.00838 0.00905 12 1PY 0.22481 -0.07529 -0.09058 0.00982 0.01410 13 1PZ 0.14906 -0.05980 -0.10120 -0.01355 -0.00149 14 3 O 1S 0.39514 0.16891 0.59372 0.15458 0.03067 15 1PX 0.02489 -0.01494 0.04289 0.05878 -0.02200 16 1PY -0.23577 -0.03161 -0.17855 -0.06513 0.01468 17 1PZ 0.00750 0.03343 0.04032 -0.03087 0.00264 18 4 C 1S 0.01506 0.27698 -0.16395 0.36624 0.17675 19 1PX 0.00851 0.09261 -0.04627 0.03901 0.04929 20 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 21 1PZ 0.00494 0.06168 -0.03268 0.03947 -0.00470 22 5 C 1S 0.02356 0.30729 -0.15136 0.14486 0.38240 23 1PX 0.01037 0.03229 0.00481 -0.13181 0.03104 24 1PY -0.00767 -0.09035 0.05326 -0.10975 0.01348 25 1PZ 0.00674 0.04647 -0.01381 -0.05438 0.01745 26 6 C 1S 0.06822 0.38387 -0.10952 -0.27890 0.29205 27 1PX 0.02354 -0.01063 0.04873 -0.16612 -0.03751 28 1PY -0.01772 -0.05941 0.03622 -0.04587 0.19157 29 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08854 30 7 C 1S 0.09731 0.38050 -0.12662 -0.27194 -0.30999 31 1PX 0.03427 -0.03687 0.04714 -0.15042 -0.04024 32 1PY 0.00678 0.03572 0.01154 -0.08262 0.18563 33 1PZ -0.00918 -0.04393 0.02568 -0.06011 -0.06056 34 8 C 1S 0.03682 0.30302 -0.16222 0.15003 -0.36706 35 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04003 36 1PY 0.01571 0.10461 -0.04552 -0.00650 -0.01963 37 1PZ 0.00064 -0.03300 0.02462 -0.09602 -0.01962 38 9 C 1S 0.01746 0.28023 -0.16928 0.37492 -0.15795 39 1PX 0.00949 0.07615 -0.03870 0.01536 -0.08770 40 1PY 0.00542 0.07248 -0.03898 0.06648 0.07889 41 1PZ 0.00376 0.03008 -0.01484 -0.00703 -0.07868 42 10 H 1S 0.01079 0.06886 -0.00169 -0.11760 0.14625 43 11 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 44 12 H 1S 0.00664 0.09599 -0.04537 0.03480 0.17745 45 13 C 1S 0.04409 0.20571 -0.00349 -0.33848 0.31398 46 1PX 0.00053 -0.05323 0.03962 0.04411 -0.08909 47 1PY -0.02950 -0.08543 0.00440 0.08565 -0.03168 48 1PZ -0.00117 -0.00997 0.00106 -0.01454 -0.04008 49 14 C 1S 0.09893 0.18262 -0.02658 -0.30865 -0.30689 50 1PX 0.00115 -0.08346 0.03495 0.07195 0.09604 51 1PY 0.01572 0.03645 0.01520 -0.05434 0.02752 52 1PZ -0.04588 -0.04852 0.01268 0.04138 0.04127 53 15 H 1S 0.01328 0.09189 -0.05030 0.03755 -0.16768 54 16 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06410 55 17 H 1S 0.02622 0.08192 0.01770 -0.15045 0.09582 56 18 H 1S 0.04549 0.07304 0.00807 -0.13945 -0.09546 57 19 H 1S 0.03504 0.05693 -0.01689 -0.10551 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 S 1S -0.04025 0.03300 -0.00697 -0.41627 -0.31021 2 1PX 0.01675 -0.03054 -0.00520 -0.01561 -0.02093 3 1PY 0.00275 -0.03435 0.01493 -0.00277 -0.00063 4 1PZ -0.05383 0.07902 -0.02599 -0.08780 -0.00341 5 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 6 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 7 1D-1 0.00822 0.00405 0.00035 0.01274 -0.00116 8 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 9 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 10 2 O 1S 0.06574 -0.01849 -0.00127 0.40025 0.31371 11 1PX 0.00670 -0.00849 -0.00029 -0.03156 -0.03582 12 1PY 0.00566 -0.00715 0.00759 -0.14186 -0.15216 13 1PZ -0.01140 0.02219 -0.01049 -0.13646 -0.11189 14 3 O 1S 0.05735 -0.05201 -0.03153 0.41797 0.29734 15 1PX -0.03523 -0.04909 0.00430 -0.07438 -0.01839 16 1PY 0.03718 0.03397 -0.03246 0.25304 0.15723 17 1PZ 0.00897 0.05787 -0.01114 -0.02187 -0.04159 18 4 C 1S -0.26363 0.30221 0.10915 0.16777 -0.18829 19 1PX -0.03378 -0.11955 -0.06545 -0.05365 0.07106 20 1PY -0.20568 -0.15398 -0.22696 0.06321 -0.09170 21 1PZ 0.03404 -0.03767 0.02124 -0.05289 0.07412 22 5 C 1S -0.30085 -0.17139 -0.28634 -0.07350 0.10646 23 1PX 0.13934 -0.14441 0.05281 -0.15112 0.18569 24 1PY 0.06895 -0.04312 -0.17303 -0.07633 0.08886 25 1PZ 0.07016 -0.08816 0.08588 -0.08118 0.10132 26 6 C 1S 0.10884 -0.19994 0.21730 -0.14612 0.16042 27 1PX 0.13706 0.17436 0.10165 0.08224 -0.11977 28 1PY 0.14115 0.14448 -0.25720 -0.06330 0.03447 29 1PZ 0.04172 0.06551 0.14590 0.06735 -0.08915 30 7 C 1S -0.13616 -0.18342 0.20360 0.16180 -0.13083 31 1PX -0.14826 0.22228 -0.01402 -0.04673 0.09433 32 1PY 0.01978 -0.00034 0.30598 -0.10005 0.13127 33 1PZ -0.08515 0.12748 -0.08081 0.02869 0.05405 34 8 C 1S 0.28026 -0.19860 -0.29885 0.04900 -0.12704 35 1PX -0.16265 -0.12120 -0.01989 0.15544 -0.18484 36 1PY -0.05309 -0.07509 0.18803 0.06584 -0.06199 37 1PZ -0.08801 -0.06445 -0.06072 0.09167 -0.09870 38 9 C 1S 0.30189 0.27570 0.10345 -0.14678 0.19181 39 1PX 0.08464 -0.16801 -0.14117 0.00148 -0.04887 40 1PY -0.14293 0.05062 0.14544 0.10894 -0.12680 41 1PZ 0.09579 -0.12548 -0.13063 -0.02702 0.00517 42 10 H 1S 0.16777 0.13580 -0.17389 0.08567 -0.13448 43 11 H 1S -0.12725 0.19352 0.05823 0.12454 -0.15389 44 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05751 45 13 C 1S 0.36729 0.27445 -0.14999 0.12080 -0.20909 46 1PX -0.01725 0.09133 -0.02569 0.14438 -0.10419 47 1PY -0.00271 0.05761 -0.17512 0.07434 -0.11820 48 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07163 49 14 C 1S -0.33199 0.31791 -0.16509 -0.09024 0.23976 50 1PX 0.02959 0.09551 -0.07814 -0.16675 0.10611 51 1PY 0.00326 0.02337 0.14303 -0.01678 0.00497 52 1PZ 0.01044 0.05887 -0.08023 -0.02332 0.13812 53 15 H 1S 0.11609 -0.07445 -0.25268 0.02461 -0.06668 54 16 H 1S 0.15053 0.18169 0.05572 -0.11082 0.16353 55 17 H 1S 0.15465 0.19282 -0.06936 0.12478 -0.16429 56 18 H 1S -0.13516 0.20957 -0.07439 -0.10495 0.18000 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 1 1 S 1S 0.03072 -0.00738 0.01927 -0.00648 0.07341 2 1PX 0.00193 -0.06355 -0.04074 0.39709 0.22156 3 1PY -0.03499 0.00454 -0.02761 0.18229 -0.30987 4 1PZ 0.08734 0.08972 -0.00888 -0.21495 -0.00491 5 1D 0 0.00267 -0.00281 0.00171 0.01160 0.01555 6 1D+1 -0.00337 -0.00290 0.00068 -0.01492 -0.01177 7 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 8 1D+2 0.00075 0.00395 0.00909 -0.03261 -0.01041 9 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02735 10 2 O 1S 0.00683 0.05625 -0.05058 0.08533 -0.25805 11 1PX 0.00315 -0.04401 -0.01652 0.29459 0.30331 12 1PY -0.02293 -0.05170 0.05080 0.00586 0.20703 13 1PZ 0.04022 0.00122 0.03780 -0.26842 0.35887 14 3 O 1S 0.01550 -0.02773 0.00327 -0.09500 0.27021 15 1PX -0.02265 -0.07665 -0.04006 0.45800 0.05677 16 1PY 0.06267 -0.00539 0.04540 -0.12525 0.48172 17 1PZ 0.09599 0.13694 0.01598 -0.15934 -0.00968 18 4 C 1S -0.03859 -0.03062 -0.19099 -0.01702 -0.01869 19 1PX 0.30360 0.01605 0.14047 -0.04012 -0.10142 20 1PY 0.00761 0.30612 -0.03166 0.03905 0.03066 21 1PZ 0.20125 -0.07347 0.09185 0.05561 -0.04731 22 5 C 1S -0.00557 0.08366 0.17286 0.01088 0.01849 23 1PX -0.00722 -0.23844 -0.00776 -0.08590 0.04006 24 1PY -0.27423 0.02787 0.20118 0.05551 0.01582 25 1PZ 0.07677 -0.16294 -0.07576 0.05900 0.05474 26 6 C 1S -0.09189 -0.02705 -0.21227 -0.01082 0.06881 27 1PX -0.11647 0.17190 -0.10943 -0.11276 -0.09384 28 1PY -0.15453 -0.16601 -0.14004 0.01969 -0.13609 29 1PZ -0.02314 0.17009 -0.05931 0.21460 0.02852 30 7 C 1S -0.10236 -0.02698 0.20187 0.05865 0.02358 31 1PX -0.15143 0.08168 0.16008 -0.10875 -0.12616 32 1PY 0.05271 0.27298 -0.03029 0.07561 0.08711 33 1PZ -0.09879 -0.01189 0.05987 0.20849 -0.02681 34 8 C 1S -0.00621 0.07846 -0.18115 -0.00661 -0.00803 35 1PX -0.11177 -0.19916 -0.05141 -0.07870 0.04884 36 1PY 0.22487 -0.20047 0.18748 0.05289 -0.05402 37 1PZ -0.12765 -0.07263 -0.10220 0.08100 0.08929 38 9 C 1S -0.03727 -0.02565 0.18476 0.01431 -0.02109 39 1PX 0.25916 0.12190 -0.10275 -0.04050 -0.13834 40 1PY 0.22777 -0.24829 -0.12714 -0.01215 -0.11637 41 1PZ 0.11133 0.14842 -0.04243 0.07609 -0.02688 42 10 H 1S 0.07234 -0.22060 0.18059 0.03608 -0.04284 43 11 H 1S -0.25328 0.02633 -0.21267 -0.00538 0.07171 44 12 H 1S -0.18350 0.11601 0.24061 0.03698 -0.00008 45 13 C 1S 0.06473 -0.05332 0.01706 0.04892 -0.03257 46 1PX 0.22169 0.17262 0.20520 -0.07225 0.13499 47 1PY 0.15025 -0.20806 0.29066 0.13081 -0.00031 48 1PZ 0.09526 0.21580 -0.00984 0.19785 0.06729 49 14 C 1S 0.06814 -0.05980 -0.02747 0.04064 -0.01660 50 1PX 0.25320 0.06634 -0.26017 -0.09833 0.07601 51 1PY 0.02639 0.32441 0.11957 0.11913 -0.06327 52 1PZ 0.14568 -0.02009 -0.21399 0.22744 0.09511 53 15 H 1S -0.17606 0.10699 -0.24342 -0.02849 0.06251 54 16 H 1S -0.25526 0.03184 0.21005 0.02032 0.12026 55 17 H 1S 0.19354 0.16451 0.10398 0.08810 0.09193 56 18 H 1S 0.18853 0.14150 -0.11890 0.11852 0.02537 57 19 H 1S 0.07795 -0.21222 -0.17338 -0.02485 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 1 1 S 1S 0.07584 -0.00168 0.08334 0.05294 -0.02534 2 1PX 0.04392 0.00845 0.24938 0.12852 -0.11600 3 1PY 0.07952 -0.05549 -0.06335 -0.05514 -0.05344 4 1PZ 0.34088 -0.00657 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-0.10185 0.18467 25 1PZ 0.06740 -0.17329 -0.05843 0.00138 0.14726 26 6 C 1S 0.02345 -0.04404 -0.02536 -0.01002 -0.05468 27 1PX -0.17790 0.17301 0.15868 -0.01755 -0.13877 28 1PY -0.12353 0.06541 0.24166 -0.02035 0.22692 29 1PZ -0.05124 0.06960 0.03771 -0.13008 0.01351 30 7 C 1S 0.03929 0.04622 -0.03068 0.01776 -0.04983 31 1PX -0.21366 -0.15736 0.19017 0.15534 -0.01936 32 1PY -0.03509 -0.03192 -0.13930 0.07395 -0.14793 33 1PZ -0.14807 -0.08087 0.08451 0.01868 0.20624 34 8 C 1S 0.02378 0.05967 -0.02719 0.05494 0.06997 35 1PX 0.18490 -0.11686 -0.03903 -0.06129 0.08364 36 1PY 0.06891 0.40582 0.02053 -0.12806 -0.03326 37 1PZ 0.10004 -0.17739 -0.07182 -0.05220 0.21981 38 9 C 1S -0.02188 0.03193 0.05402 -0.04944 0.00715 39 1PX -0.17868 0.23996 0.09788 0.12998 -0.09950 40 1PY -0.04138 0.11253 0.13240 0.02561 0.33995 41 1PZ -0.10196 0.12754 0.00207 0.02960 -0.01315 42 10 H 1S 0.01228 -0.01753 -0.18816 0.29785 -0.17255 43 11 H 1S 0.13023 0.17883 -0.15490 0.09489 -0.07939 44 12 H 1S 0.09217 0.29312 0.02076 -0.10801 0.09915 45 13 C 1S -0.02746 -0.02140 0.01518 -0.03229 -0.04342 46 1PX 0.13822 -0.11003 -0.10591 -0.15908 0.01862 47 1PY 0.10656 -0.08601 -0.26451 0.25745 -0.12940 48 1PZ 0.09384 -0.08812 0.07947 -0.37953 0.16326 49 14 C 1S -0.06369 0.02050 -0.01742 0.02970 -0.02586 50 1PX 0.20502 0.13068 -0.18677 -0.00462 -0.06029 51 1PY 0.00257 0.02108 -0.13474 0.43035 0.38987 52 1PZ 0.02506 0.09365 -0.20401 -0.08197 0.05962 53 15 H 1S 0.02138 -0.29556 -0.05244 0.08175 0.12641 54 16 H 1S 0.11423 -0.17797 -0.09165 -0.11140 -0.13533 55 17 H 1S 0.12417 -0.11250 -0.01180 -0.27503 0.09299 56 18 H 1S 0.07336 0.09714 -0.20761 0.17873 0.18927 57 19 H 1S 0.00470 0.02791 0.00612 -0.28426 -0.27243 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42442 1 1 S 1S 0.00179 -0.01396 0.02028 0.01519 0.00919 2 1PX -0.15967 -0.01856 0.05209 0.01910 0.00132 3 1PY -0.07427 0.01699 0.04479 -0.01172 0.07678 4 1PZ 0.14044 -0.02933 -0.01633 0.00643 0.02162 5 1D 0 -0.05228 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0.08564 -0.04317 48 1PZ 0.13580 0.15415 -0.23655 -0.04552 0.02113 49 14 C 1S -0.13430 -0.10072 -0.03288 -0.03419 0.22581 50 1PX -0.08076 0.06189 0.03068 0.06837 0.08655 51 1PY -0.11056 0.06660 0.39476 0.21526 -0.11324 52 1PZ -0.08022 0.01920 0.01490 0.03276 0.11234 53 15 H 1S -0.07850 0.32881 -0.17873 0.09414 0.18260 54 16 H 1S 0.00374 -0.08914 -0.26951 0.39086 -0.23457 55 17 H 1S 0.16279 0.02080 0.43366 0.13899 0.02273 56 18 H 1S 0.21773 -0.01689 -0.29664 -0.16510 -0.16787 57 19 H 1S 0.04006 0.10789 0.37986 0.18486 -0.30070 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29400 0.30005 1 1 S 1S -0.00098 0.00069 -0.11265 -0.00197 0.07725 2 1PX 0.00001 0.01395 -0.00624 0.04045 -0.02239 3 1PY -0.00076 0.00730 -0.00365 0.00547 0.02700 4 1PZ -0.00008 -0.00518 0.00995 -0.01399 -0.06725 5 1D 0 0.00040 0.00255 0.47512 0.72224 0.23506 6 1D+1 -0.00201 -0.01269 0.42616 -0.50131 0.65145 7 1D-1 0.00155 -0.00171 -0.40625 -0.21807 0.10912 8 1D+2 0.00052 0.00422 0.55135 -0.40271 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0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.209077 5 C -0.079247 6 C -0.141978 7 C 0.191598 8 C -0.243037 9 C -0.058274 10 H 0.147421 11 H 0.153605 12 H 0.143515 13 C -0.101377 14 C -0.529681 15 H 0.161788 16 H 0.142546 17 H 0.151123 18 H 0.173329 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.055472 5 C 0.064268 6 C -0.141978 7 C 0.191598 8 C -0.081248 9 C 0.084272 13 C 0.197167 14 C -0.182748 APT charges: 1 1 S 1.084034 2 O -0.584907 3 O -0.518824 4 C -0.388927 5 C 0.002344 6 C -0.389453 7 C 0.421913 8 C -0.377346 9 C 0.092271 10 H 0.187648 11 H 0.194637 12 H 0.161263 13 C 0.035618 14 C -0.820363 15 H 0.181022 16 H 0.172866 17 H 0.133628 18 H 0.186404 19 H 0.226161 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.084034 2 O -0.584907 3 O -0.518824 4 C -0.194290 5 C 0.163607 6 C -0.389453 7 C 0.421913 8 C -0.196324 9 C 0.265136 13 C 0.356895 14 C -0.407797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4341 Y= 1.3985 Z= 2.4967 Tot= 2.8944 N-N= 3.410665177099D+02 E-N=-6.107130812555D+02 KE=-3.438860055207D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910264 2 O -1.097434 -1.073390 3 O -1.081524 -0.901413 4 O -1.015901 -1.014796 5 O -0.989767 -1.004418 6 O -0.902940 -0.910539 7 O -0.846333 -0.860955 8 O -0.773038 -0.778210 9 O -0.746403 -0.663281 10 O -0.713350 -0.678494 11 O -0.633008 -0.623530 12 O -0.610608 -0.581180 13 O -0.591273 -0.608797 14 O -0.564106 -0.457076 15 O -0.542226 -0.411909 16 O -0.534581 -0.438535 17 O -0.527147 -0.524050 18 O -0.517149 -0.439491 19 O -0.510297 -0.510787 20 O -0.496223 -0.483928 21 O -0.478656 -0.444135 22 O -0.454131 -0.442668 23 O -0.439606 -0.332781 24 O -0.433491 -0.429688 25 O -0.424425 -0.287635 26 O -0.399861 -0.381500 27 O -0.378265 -0.372089 28 O -0.341869 -0.293160 29 O -0.310611 -0.335602 30 V -0.035474 -0.293157 31 V -0.008127 -0.172522 32 V 0.022676 -0.138799 33 V 0.031833 -0.272290 34 V 0.045132 -0.197243 35 V 0.093209 -0.224254 36 V 0.104192 -0.046700 37 V 0.140923 -0.216697 38 V 0.143109 -0.210918 39 V 0.158659 -0.229721 40 V 0.169283 -0.198196 41 V 0.181679 -0.213884 42 V 0.187303 -0.207652 43 V 0.193699 -0.211947 44 V 0.206809 -0.223417 45 V 0.208159 -0.236800 46 V 0.212820 -0.253369 47 V 0.214344 -0.248340 48 V 0.214696 -0.242218 49 V 0.223189 -0.221074 50 V 0.224975 -0.220843 51 V 0.226757 -0.233537 52 V 0.233125 -0.242227 53 V 0.284566 -0.064585 54 V 0.294002 -0.120918 55 V 0.300046 -0.096027 56 V 0.305194 -0.103163 57 V 0.335972 -0.038826 Total kinetic energy from orbitals=-3.438860055207D+01 Exact polarizability: 132.292 0.502 127.160 18.886 -2.742 59.993 Approx polarizability: 99.499 5.260 124.273 19.012 1.582 50.912 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 --- -334.0168 -1.4162 -0.5510 -0.0223 0.4919 0.8285 Low frequencies --- 1.5783 63.4793 84.1656 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2345967 16.0738292 44.7154709 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 -- -334.0168 63.4793 84.1656 Red. masses -- 7.0673 7.4426 5.2906 Frc consts -- 0.4646 0.0177 0.0221 IR Inten -- 32.7531 1.6150 0.0353 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 2 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 3 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 4 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 5 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 7 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 8 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 9 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 10 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 11 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 12 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 14 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 16 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 17 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 18 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1940 176.8448 224.0932 Red. masses -- 6.5547 8.9221 4.8700 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6439 1.3552 19.2596 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.07 0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 2 8 -0.21 0.10 -0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 3 8 0.28 -0.01 0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 4 6 -0.19 -0.02 0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 5 6 -0.16 -0.01 0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 6 6 -0.03 0.01 -0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 7 6 0.03 0.02 -0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 8 6 0.10 -0.03 -0.15 -0.06 -0.08 -0.07 -0.04 -0.06 -0.03 9 6 -0.02 -0.04 0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 10 1 -0.06 0.00 -0.23 0.01 -0.03 0.22 0.27 -0.22 -0.34 11 1 -0.32 -0.01 0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 12 1 -0.25 0.00 0.11 0.24 -0.07 -0.18 0.00 0.03 0.17 13 6 -0.04 0.03 -0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 14 6 0.02 0.08 -0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 15 1 0.25 -0.06 -0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 16 1 0.01 -0.08 0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 17 1 -0.02 0.08 -0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 18 1 -0.08 0.12 -0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7349 295.1823 304.8058 Red. masses -- 3.9095 14.1851 9.0829 Frc consts -- 0.1357 0.7282 0.4972 IR Inten -- 0.1941 60.2593 71.0056 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 2 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 3 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 4 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 7 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 8 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 9 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 10 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 11 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 15 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 16 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 17 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7993 420.3180 434.7556 Red. masses -- 2.7528 2.6374 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3466 2.7112 9.3427 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 2 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 3 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 4 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 6 6 0.05 0.01 0.03 0.00 0.13 -0.09 0.09 -0.11 -0.12 7 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 8 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 9 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 10 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 11 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 12 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 13 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 14 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 15 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 16 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 17 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0843 490.1207 558.0327 Red. masses -- 2.8211 4.8939 6.7867 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1104 0.6716 1.6898 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 2 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 3 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 4 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 6 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 7 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 8 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 9 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 10 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 11 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 13 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 16 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 17 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 702.9484 711.1267 747.9121 Red. masses -- 1.1935 2.2592 1.1282 Frc consts -- 0.3475 0.6731 0.3718 IR Inten -- 23.6269 0.2173 5.8903 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 3 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 4 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 6 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 7 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 9 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 10 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 11 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 12 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 13 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 15 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 16 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 17 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6067 821.9300 853.9784 Red. masses -- 1.2638 5.8120 2.9227 Frc consts -- 0.4917 2.3134 1.2558 IR Inten -- 41.4619 3.1849 32.8209 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 2 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 3 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 4 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 6 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 7 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 8 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 9 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 10 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 11 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 13 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 14 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 15 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 16 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 17 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 894.0381 898.2419 948.7332 Red. masses -- 2.8983 1.9646 1.5130 Frc consts -- 1.3649 0.9339 0.8024 IR Inten -- 60.0380 43.3106 4.0263 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 2 8 0.02 0.13 0.09 0.01 0.07 0.05 0.00 0.00 0.00 3 8 0.01 -0.21 0.02 0.01 -0.12 0.02 0.00 -0.01 0.00 4 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 -0.05 0.02 0.00 5 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 -0.03 0.04 -0.08 6 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 0.02 -0.01 0.00 7 6 -0.03 0.04 0.01 0.04 -0.01 -0.09 0.02 0.02 0.00 8 6 0.07 0.05 -0.08 -0.04 0.08 0.08 -0.01 -0.08 -0.02 9 6 0.04 0.01 -0.02 -0.03 0.02 0.07 -0.04 -0.02 0.02 10 1 0.08 -0.16 -0.16 0.01 -0.13 -0.15 -0.32 -0.21 -0.22 11 1 0.26 0.00 -0.33 -0.15 0.08 0.25 0.04 -0.12 -0.15 12 1 0.31 -0.11 -0.19 -0.23 0.10 0.41 -0.16 0.09 0.12 13 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 0.07 -0.04 0.09 14 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 0.04 0.09 0.02 15 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 -0.10 -0.04 0.11 16 1 -0.02 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 17 1 -0.01 -0.10 -0.04 0.10 0.00 -0.10 0.22 0.48 -0.12 18 1 0.20 -0.02 -0.25 -0.10 0.07 -0.03 0.34 -0.27 0.13 19 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9924 962.0449 985.2748 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9166 2.9349 2.9955 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 4 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 6 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 7 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 9 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 10 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 11 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 13 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 14 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 15 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 16 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 17 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4842 1054.7882 1106.1970 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.1843 6.1933 5.2027 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 3 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 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 0.02 -0.01 -0.04 0.02 -0.02 0.02 7 6 0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 0.04 0.00 8 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.05 0.03 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 10 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 11 1 0.01 0.01 -0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 12 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 13 6 0.00 -0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 14 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 0.15 0.30 16 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 -0.27 0.12 17 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 18 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 19 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 0.05 0.02 0.04 31 32 33 A A A Frequencies -- 1167.2164 1185.7071 1194.5075 Red. masses -- 1.3589 13.4896 1.0618 Frc consts -- 1.0908 11.1739 0.8926 IR Inten -- 6.2809 185.4097 2.8551 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 2 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 3 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 7 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 9 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 11 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 16 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 17 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7793 1307.3307 1322.7503 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4713 20.4175 25.6473 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 5 6 0.00 -0.03 0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.06 0.05 -0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 7 6 0.04 0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 8 6 0.01 -0.03 0.01 0.03 0.03 0.01 0.01 0.04 0.00 9 6 0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 10 1 -0.10 -0.05 -0.03 0.18 0.08 0.12 0.47 0.22 0.32 11 1 0.03 0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 12 1 0.54 0.19 0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 14 6 0.01 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 15 1 -0.57 -0.27 -0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 16 1 -0.05 0.04 -0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 17 1 0.01 0.08 -0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 18 1 -0.09 0.11 -0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 0.07 0.00 0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2635 1382.5741 1446.7241 Red. masses -- 1.8928 1.9372 6.5329 Frc consts -- 2.0604 2.1817 8.0561 IR Inten -- 5.7111 11.0007 22.7739 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 5 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 6 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 7 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 8 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 9 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 10 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 11 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 12 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 13 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 16 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 17 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1196 1650.0539 1661.7836 Red. masses -- 8.4113 9.6650 9.8384 Frc consts -- 12.2953 15.5041 16.0075 IR Inten -- 116.2374 76.2153 9.7799 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 6 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 7 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 9 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 10 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 11 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 13 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 16 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 0.18 0.03 0.11 17 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5307 2708.0694 2717.0897 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0519 4.7361 4.7625 IR Inten -- 37.1942 39.7818 50.7896 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 11 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 0.01 0.00 13 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 15 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 16 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 17 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 18 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2745 2747.3621 2756.1457 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8241 53.2321 80.6310 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 10 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 11 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 16 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 17 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7807 2765.5198 2775.9000 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2322 203.1703 125.3804 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 9 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 10 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 11 1 0.23 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 13 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 15 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 16 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 17 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1088.766762225.878362619.76430 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65760 0.81080 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82995 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.10 165.74 254.44 322.42 (Kelvin) 349.24 424.70 438.55 501.84 604.74 625.52 644.69 705.17 802.88 1011.38 1023.15 1076.08 1169.16 1182.57 1228.68 1286.32 1292.37 1365.01 1379.77 1384.17 1417.59 1492.71 1517.60 1591.57 1679.36 1705.97 1718.63 1831.24 1880.95 1903.14 1955.67 1989.21 2081.51 2266.24 2374.06 2390.93 2497.04 3896.30 3909.28 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719665D-44 -44.142869 -101.642713 Total V=0 0.373104D+17 16.571830 38.158049 Vib (Bot) 0.932011D-58 -58.030579 -133.620346 Vib (Bot) 1 0.325172D+01 0.512113 1.179184 Vib (Bot) 2 0.244527D+01 0.388326 0.894154 Vib (Bot) 3 0.177597D+01 0.249434 0.574344 Vib (Bot) 4 0.113697D+01 0.055750 0.128369 Vib (Bot) 5 0.881159D+00 -0.054946 -0.126517 Vib (Bot) 6 0.806787D+00 -0.093241 -0.214696 Vib (Bot) 7 0.646005D+00 -0.189764 -0.436948 Vib (Bot) 8 0.622230D+00 -0.206049 -0.474446 Vib (Bot) 9 0.529368D+00 -0.276242 -0.636071 Vib (Bot) 10 0.417652D+00 -0.379185 -0.873106 Vib (Bot) 11 0.399283D+00 -0.398719 -0.918085 Vib (Bot) 12 0.383307D+00 -0.416454 -0.958920 Vib (Bot) 13 0.338261D+00 -0.470749 -1.083939 Vib (Bot) 14 0.279052D+00 -0.554315 -1.276357 Vib (V=0) 0.483193D+03 2.684121 6.180416 Vib (V=0) 1 0.378994D+01 0.578632 1.332349 Vib (V=0) 2 0.299586D+01 0.476522 1.097232 Vib (V=0) 3 0.234501D+01 0.370144 0.852288 Vib (V=0) 4 0.174206D+01 0.241062 0.555067 Vib (V=0) 5 0.151313D+01 0.179877 0.414183 Vib (V=0) 6 0.144916D+01 0.161116 0.370984 Vib (V=0) 7 0.131690D+01 0.119552 0.275279 Vib (V=0) 8 0.129823D+01 0.113351 0.261001 Vib (V=0) 9 0.122817D+01 0.089258 0.205525 Vib (V=0) 10 0.115149D+01 0.061258 0.141053 Vib (V=0) 11 0.113986D+01 0.056853 0.130910 Vib (V=0) 12 0.113002D+01 0.053086 0.122234 Vib (V=0) 13 0.110367D+01 0.042840 0.098643 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901977D+06 5.955196 13.712345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003625 -0.000025989 0.000000091 2 8 -0.000001260 -0.000001921 -0.000001070 3 8 -0.000013660 0.000034035 0.000011410 4 6 -0.000001481 -0.000007122 0.000000733 5 6 0.000006419 0.000000842 0.000004747 6 6 -0.000019093 -0.000019098 0.000006485 7 6 -0.000018370 0.000008121 -0.000011604 8 6 0.000005656 0.000003473 0.000004606 9 6 -0.000003695 0.000004487 -0.000003832 10 1 -0.000004817 0.000005231 0.000003616 11 1 0.000000010 0.000000021 0.000000129 12 1 -0.000000269 0.000000038 0.000000146 13 6 0.000036682 -0.000004595 -0.000024481 14 6 0.000019232 0.000001811 -0.000003587 15 1 0.000000083 0.000000018 -0.000000156 16 1 0.000000125 -0.000000025 -0.000000130 17 1 -0.000003849 0.000000845 0.000005282 18 1 -0.000003772 0.000000948 0.000006111 19 1 -0.000001564 -0.000001121 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036682 RMS 0.000010454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027524 RMS 0.000005286 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03920 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07430 0.08136 0.08681 Eigenvalues --- 0.09755 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19691 0.24031 0.26153 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28424 Eigenvalues --- 0.31184 0.40348 0.41844 0.44153 0.46901 Eigenvalues --- 0.49351 0.60802 0.64171 0.67699 0.70873 Eigenvalues --- 0.90029 Eigenvectors required to have negative eigenvalues: R3 D31 D26 D23 D33 1 0.70897 -0.30524 0.29616 0.25695 -0.23902 R4 R2 A1 R13 D34 1 0.17506 -0.14851 0.13239 -0.12598 0.11693 Angle between quadratic step and forces= 97.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013524 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69453 0.00000 0.00000 -0.00003 -0.00003 2.69451 R2 2.74358 0.00003 0.00000 -0.00003 -0.00003 2.74355 R3 3.97360 -0.00002 0.00000 0.00053 0.00053 3.97413 R4 4.08156 0.00000 0.00000 -0.00004 -0.00004 4.08153 R5 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R6 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R7 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R8 2.75834 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75960 -0.00001 0.00000 0.00003 0.00003 2.75963 R11 2.58601 0.00002 0.00000 -0.00003 -0.00003 2.58598 R12 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R13 2.59706 0.00001 0.00000 -0.00005 -0.00005 2.59701 R14 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 A1 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A2 2.11821 0.00000 0.00000 -0.00003 -0.00003 2.11817 A3 1.98683 0.00000 0.00000 0.00015 0.00015 1.98698 A4 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A5 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A6 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A7 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A8 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A9 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A10 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A11 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A12 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A13 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A14 2.12206 -0.00001 0.00000 0.00002 0.00002 2.12208 A15 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A16 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A17 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A18 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A19 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A20 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A21 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A22 1.70420 0.00000 0.00000 0.00008 0.00008 1.70428 A23 1.74797 0.00000 0.00000 0.00021 0.00021 1.74819 A24 2.13290 0.00000 0.00000 0.00002 0.00002 2.13293 A25 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A28 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A29 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 D1 1.78194 0.00000 0.00000 -0.00039 -0.00039 1.78155 D2 2.34486 0.00000 0.00000 -0.00035 -0.00035 2.34452 D3 -0.69769 0.00001 0.00000 0.00041 0.00041 -0.69728 D4 -2.87540 0.00000 0.00000 0.00031 0.00031 -2.87509 D5 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D6 3.12940 0.00000 0.00000 0.00001 0.00001 3.12942 D7 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D8 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D9 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D10 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D11 3.13264 0.00000 0.00000 0.00003 0.00003 3.13267 D12 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D13 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03413 D14 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D15 -3.11812 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D16 -0.09944 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D17 -0.02047 0.00000 0.00000 0.00005 0.00005 -0.02041 D18 2.99636 0.00000 0.00000 0.00013 0.00013 2.99649 D19 -3.03847 0.00000 0.00000 0.00003 0.00003 -3.03844 D20 -0.02165 0.00000 0.00000 0.00011 0.00011 -0.02154 D21 -1.97931 0.00000 0.00000 -0.00012 -0.00012 -1.97943 D22 -0.10937 0.00001 0.00000 0.00021 0.00021 -0.10917 D23 2.89210 -0.00001 0.00000 0.00014 0.00014 2.89224 D24 1.03571 0.00000 0.00000 -0.00010 -0.00010 1.03562 D25 2.90565 0.00000 0.00000 0.00023 0.00023 2.90588 D26 -0.37606 -0.00001 0.00000 0.00016 0.00016 -0.37590 D27 -0.00304 0.00000 0.00000 -0.00002 -0.00002 -0.00306 D28 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D29 -3.02135 0.00000 0.00000 -0.00010 -0.00010 -3.02145 D30 0.12171 0.00000 0.00000 -0.00010 -0.00010 0.12161 D31 0.47148 0.00001 0.00000 -0.00029 -0.00029 0.47120 D32 -3.06047 0.00000 0.00000 -0.00005 -0.00005 -3.06052 D33 -2.79842 0.00001 0.00000 -0.00021 -0.00021 -2.79862 D34 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D35 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D36 -3.13225 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D37 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D38 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy= 3.685150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4518 -DE/DX = 0.0 ! ! R3 R(3,13) 2.1027 -DE/DX = 0.0 ! ! R4 R(3,17) 2.1599 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4596 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3685 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4606 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3743 -DE/DX = 0.0 ! ! R14 R(8,9) 1.354 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0845 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4672 -DE/DX = 0.0 ! ! A2 A(1,3,13) 121.3642 -DE/DX = 0.0 ! ! A3 A(1,3,17) 113.8367 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.2219 -DE/DX = 0.0 ! ! A5 A(5,4,11) 121.8864 -DE/DX = 0.0 ! ! A6 A(9,4,11) 117.8903 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6824 -DE/DX = 0.0 ! ! A8 A(4,5,12) 121.3501 -DE/DX = 0.0 ! ! A9 A(6,5,12) 116.9646 -DE/DX = 0.0 ! ! A10 A(5,6,7) 118.0799 -DE/DX = 0.0 ! ! A11 A(5,6,13) 120.5028 -DE/DX = 0.0 ! ! A12 A(7,6,13) 121.0331 -DE/DX = 0.0 ! ! A13 A(6,7,8) 117.5738 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.5851 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.4502 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6 -DE/DX = 0.0 ! ! A17 A(7,8,15) 117.0392 -DE/DX = 0.0 ! ! A18 A(9,8,15) 121.3608 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.8152 -DE/DX = 0.0 ! ! A20 A(4,9,16) 117.6623 -DE/DX = 0.0 ! ! A21 A(8,9,16) 121.5218 -DE/DX = 0.0 ! ! A22 A(3,13,6) 97.6435 -DE/DX = 0.0 ! ! A23 A(3,13,10) 100.1515 -DE/DX = 0.0 ! ! A24 A(6,13,10) 122.2064 -DE/DX = 0.0 ! ! A25 A(6,13,17) 123.9979 -DE/DX = 0.0 ! ! A26 A(10,13,17) 113.3658 -DE/DX = 0.0 ! ! A27 A(7,14,18) 122.7944 -DE/DX = 0.0 ! ! A28 A(7,14,19) 121.3428 -DE/DX = 0.0 ! ! A29 A(18,14,19) 112.4705 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 102.0975 -DE/DX = 0.0 ! ! D2 D(2,1,3,17) 134.3506 -DE/DX = 0.0 ! ! D3 D(1,3,13,6) -39.9749 -DE/DX = 0.0 ! ! D4 D(1,3,13,10) -164.7482 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -1.3391 -DE/DX = 0.0 ! ! D6 D(9,4,5,12) 179.3016 -DE/DX = 0.0 ! ! D7 D(11,4,5,6) 179.1015 -DE/DX = 0.0 ! ! D8 D(11,4,5,12) -0.2577 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.0899 -DE/DX = 0.0 ! ! D10 D(5,4,9,16) -179.792 -DE/DX = 0.0 ! ! D11 D(11,4,9,8) 179.4868 -DE/DX = 0.0 ! ! D12 D(11,4,9,16) -0.2153 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 1.9586 -DE/DX = 0.0 ! ! D14 D(4,5,6,13) 174.9167 -DE/DX = 0.0 ! ! D15 D(12,5,6,7) -178.6554 -DE/DX = 0.0 ! ! D16 D(12,5,6,13) -5.6972 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -1.1727 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) 171.6788 -DE/DX = 0.0 ! ! D19 D(13,6,7,8) -174.0917 -DE/DX = 0.0 ! ! D20 D(13,6,7,14) -1.2402 -DE/DX = 0.0 ! ! D21 D(5,6,13,3) -113.4062 -DE/DX = 0.0 ! ! D22 D(5,6,13,10) -6.2665 -DE/DX = 0.0 ! ! D23 D(5,6,13,17) 165.7052 -DE/DX = 0.0 ! ! D24 D(7,6,13,3) 59.342 -DE/DX = 0.0 ! ! D25 D(7,6,13,10) 166.4816 -DE/DX = 0.0 ! ! D26 D(7,6,13,17) -21.5467 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -0.1743 -DE/DX = 0.0 ! ! D28 D(6,7,8,15) 179.91 -DE/DX = 0.0 ! ! D29 D(14,7,8,9) -173.1108 -DE/DX = 0.0 ! ! D30 D(14,7,8,15) 6.9734 -DE/DX = 0.0 ! ! D31 D(6,7,14,18) 27.0141 -DE/DX = 0.0 ! ! D32 D(6,7,14,19) -175.3523 -DE/DX = 0.0 ! ! D33 D(8,7,14,18) -160.3374 -DE/DX = 0.0 ! ! D34 D(8,7,14,19) -2.7038 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.8446 -DE/DX = 0.0 ! ! D36 D(7,8,9,16) -179.465 -DE/DX = 0.0 ! ! D37 D(15,8,9,4) -179.2433 -DE/DX = 0.0 ! ! D38 D(15,8,9,16) 0.4471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e ndo_DA_pm6_opt_02_breaksym||0,1|S,2.0681536045,-0.286791951,-0.2949892 886|O,1.8166837672,-1.3894962693,-1.1632966976|O,1.7723770147,1.125506 1161,-0.4555388272|C,-2.7755367247,0.1512506684,-0.7672540293|C,-1.930 373108,1.1743309285,-0.5004319148|C,-0.75663239,0.9974375839,0.3490472 981|C,-0.4856446015,-0.3364850745,0.8779507671|C,-1.4264132643,-1.4015 526058,0.540501407|C,-2.5146192831,-1.1688968789,-0.2309090366|H,0.067 6852418,2.9464575531,-0.0358891957|H,-3.6590230983,0.2827687962,-1.388 1418401|H,-2.1028840141,2.1725707134,-0.903751684|C,0.1377075633,2.019 0799903,0.5195929843|C,0.6826723806,-0.6237861362,1.5421872701|H,-1.21 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 13:47:02 2017.