Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42334 0.04322 -0.39519 C -0.76177 0.81913 0.68716 C 0.21778 0.06988 1.50141 C 0.15167 -1.3021 1.58718 C -0.46894 -2.04942 0.54931 C -0.96815 -1.36437 -0.54201 C -2.3817 0.53733 -1.19144 C -1.03692 2.10745 0.94242 H 0.67161 -1.83804 2.38185 H -0.40762 -3.13238 0.5545 H -1.27032 -1.8904 -1.4495 H -2.85271 -0.0315 -1.98018 H -0.55654 2.67256 1.72758 H 0.78041 0.64915 2.2339 H -2.76238 1.54614 -1.11157 H -1.75339 2.68911 0.38182 S 1.62843 0.07114 -0.44026 O 0.77502 -0.8095 -1.22733 O 1.99052 1.43829 -0.58857 Add virtual bond connecting atoms O18 and C6 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3404 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3419 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3762 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4216 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.9535 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4572 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.4491 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.9277 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6165 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.5566 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.2438 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1889 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5257 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.2875 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.8361 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9702 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.829 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.8059 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2741 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.781 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.276 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1336 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 116.9761 calculate D2E/DX2 analytically ! ! A18 A(1,6,18) 92.231 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 121.176 calculate D2E/DX2 analytically ! ! A20 A(5,6,18) 95.4802 calculate D2E/DX2 analytically ! ! A21 A(11,6,18) 95.2927 calculate D2E/DX2 analytically ! ! A22 A(1,7,12) 123.4527 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.4912 calculate D2E/DX2 analytically ! ! A24 A(12,7,15) 113.0561 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 123.3267 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.674 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 112.9976 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.3628 calculate D2E/DX2 analytically ! ! A29 A(6,18,17) 120.3168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.3034 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.8707 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7476 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.0783 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 27.5142 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -167.2251 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -70.1359 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -151.5709 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) 13.6899 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 110.7791 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.5757 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -0.3564 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -1.42 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 178.6479 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -23.0079 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) 174.2537 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 155.8442 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) -6.8942 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -179.9393 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -0.4502 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,13) 1.2989 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) -179.2119 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 24.5329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -162.7655 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -173.5172 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -0.8156 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.3613 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 172.1096 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -171.4874 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,10) -0.739 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -27.763 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 167.6046 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,18) 68.0285 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,1) 161.6334 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,11) -2.999 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,18) -102.5751 calculate D2E/DX2 analytically ! ! D37 D(1,6,18,17) 57.3088 calculate D2E/DX2 analytically ! ! D38 D(5,6,18,17) -63.2514 calculate D2E/DX2 analytically ! ! D39 D(11,6,18,17) 174.6647 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,6) -107.9653 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423340 0.043224 -0.395194 2 6 0 -0.761771 0.819127 0.687156 3 6 0 0.217781 0.069884 1.501407 4 6 0 0.151673 -1.302097 1.587176 5 6 0 -0.468941 -2.049424 0.549307 6 6 0 -0.968152 -1.364370 -0.542010 7 6 0 -2.381699 0.537329 -1.191444 8 6 0 -1.036916 2.107455 0.942422 9 1 0 0.671607 -1.838035 2.381845 10 1 0 -0.407616 -3.132379 0.554499 11 1 0 -1.270324 -1.890398 -1.449496 12 1 0 -2.852714 -0.031497 -1.980181 13 1 0 -0.556543 2.672555 1.727580 14 1 0 0.780414 0.649150 2.233900 15 1 0 -2.762381 1.546138 -1.111571 16 1 0 -1.753387 2.689108 0.381818 17 16 0 1.628427 0.071141 -0.440261 18 8 0 0.775021 -0.809501 -1.227325 19 8 0 1.990518 1.438294 -0.588567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487004 0.000000 3 C 2.508203 1.477800 0.000000 4 C 2.867114 2.478711 1.376248 0.000000 5 C 2.486390 2.886752 2.422715 1.421560 0.000000 6 C 1.486631 2.514180 2.763888 2.406516 1.381841 7 C 1.340375 2.496541 3.771902 4.185952 3.657889 8 C 2.489898 1.341885 2.457321 3.667901 4.213879 9 H 3.954729 3.462232 2.149717 1.090440 2.168809 10 H 3.466708 3.969562 3.397388 2.174663 1.084702 11 H 2.207682 3.487898 3.842524 3.404343 2.159333 12 H 2.135621 3.494323 4.643239 4.833922 4.019044 13 H 3.488680 2.135368 2.724817 4.039696 4.867555 14 H 3.483649 2.190809 1.090253 2.149635 3.417754 15 H 2.136581 2.786827 4.229462 4.887473 4.576729 16 H 2.777297 2.138542 3.464003 4.583869 4.912386 17 S 3.052227 2.746561 2.400000 2.859560 3.142450 18 O 2.500475 2.946082 2.920584 2.924488 2.498254 19 O 3.692972 3.096116 3.063190 3.952841 4.416772 6 7 8 9 10 6 C 0.000000 7 C 2.456896 0.000000 8 C 3.776485 2.971047 0.000000 9 H 3.385572 5.266254 4.534080 0.000000 10 H 2.154620 4.517973 5.291726 2.485808 0.000000 11 H 1.091579 2.682462 4.664609 4.295697 2.510533 12 H 2.719643 1.080520 4.051401 5.891663 4.692396 13 H 4.649433 4.051060 1.080078 4.720364 5.924150 14 H 3.849340 4.663094 2.664068 2.493956 4.304854 15 H 3.466225 1.081200 2.740656 5.953894 5.496292 16 H 4.230926 2.738628 1.079781 5.511418 5.977510 17 S 2.968715 4.106424 3.628008 3.539031 3.923972 18 O 1.953507 3.432218 4.061964 3.754289 3.157418 19 O 4.075638 4.504607 3.457898 4.614890 5.286653 11 12 13 14 15 11 H 0.000000 12 H 2.498219 0.000000 13 H 5.605697 5.131451 0.000000 14 H 4.921609 5.605478 2.477495 0.000000 15 H 3.761676 1.803213 3.767667 4.954610 0.000000 16 H 4.955697 3.766862 1.801051 3.743232 2.134165 17 S 3.642657 4.739463 4.030010 2.864325 4.680328 18 O 2.324034 3.785835 4.757020 3.756031 4.251546 19 O 4.738616 5.249169 3.657247 3.170713 4.782804 16 17 18 19 16 H 0.000000 17 S 4.355024 0.000000 18 O 4.606783 1.457155 0.000000 19 O 4.064850 1.422045 2.634013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423340 -0.043224 -0.395194 2 6 0 0.761771 -0.819127 0.687156 3 6 0 -0.217781 -0.069884 1.501407 4 6 0 -0.151672 1.302097 1.587176 5 6 0 0.468942 2.049424 0.549307 6 6 0 0.968153 1.364370 -0.542010 7 6 0 2.381699 -0.537330 -1.191444 8 6 0 1.036915 -2.107455 0.942422 9 1 0 -0.671606 1.838035 2.381845 10 1 0 0.407617 3.132379 0.554499 11 1 0 1.270325 1.890398 -1.449496 12 1 0 2.852714 0.031496 -1.980181 13 1 0 0.556542 -2.672555 1.727580 14 1 0 -0.780414 -0.649150 2.233900 15 1 0 2.762380 -1.546139 -1.111571 16 1 0 1.753386 -2.689109 0.381818 17 16 0 -1.628427 -0.071140 -0.440261 18 8 0 -0.775021 0.809501 -1.227325 19 8 0 -1.990518 -1.438293 -0.588567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919046 1.0885806 0.9300311 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.689722976006 -0.081682384964 -0.746808472308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.439538160712 -1.547926059901 1.298536607621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.411546285100 -0.132061241489 2.837248001049 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.286619231444 2.460607057996 2.999327921741 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.886171828449 3.872849949959 1.038039749929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.829543382450 2.578285125864 -1.024250504234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 4.500758649000 -1.015406241243 -2.251502905618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.959485882399 -3.982513357489 1.780919438658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.269151692964 3.473383495744 4.501034698035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.770285193047 5.919338360615 1.047851208011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 2.400566105631 3.572333755378 -2.739150513662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 5.390848434030 0.059518759507 -3.741999826492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.051712043038 -5.050397231584 3.264653029702 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.474769006875 -1.226714913719 4.221459165305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.220142609144 -2.921779259774 -2.100564810206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.313419414296 -5.081678774163 0.721531409658 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.077280896502 -0.134435559509 -0.831972759939 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.464576609776 1.529735995658 -2.319308168992 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.761534756494 -2.717980037192 -1.112230483802 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9401311528 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=1902639. 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) = 0.902930972927E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=4.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.48D-06 Max=8.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.64D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.47D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.37D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.67D-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 -- -1.17179 -1.10854 -1.07736 -1.01359 -0.98982 Alpha occ. eigenvalues -- -0.89951 -0.84525 -0.77079 -0.74598 -0.71667 Alpha occ. eigenvalues -- -0.63213 -0.60617 -0.59945 -0.58444 -0.54632 Alpha occ. eigenvalues -- -0.53933 -0.52497 -0.52087 -0.50942 -0.48973 Alpha occ. eigenvalues -- -0.47367 -0.45299 -0.44302 -0.43373 -0.42659 Alpha occ. eigenvalues -- -0.40159 -0.37066 -0.34875 -0.30910 Alpha virt. eigenvalues -- -0.02952 -0.01547 0.02126 0.02996 0.04469 Alpha virt. eigenvalues -- 0.08638 0.10421 0.13626 0.13940 0.15314 Alpha virt. eigenvalues -- 0.16712 0.17761 0.19085 0.19728 0.20870 Alpha virt. eigenvalues -- 0.21224 0.21343 0.21596 0.22047 0.22410 Alpha virt. eigenvalues -- 0.22788 0.22877 0.23879 0.28193 0.29162 Alpha virt. eigenvalues -- 0.29642 0.30443 0.33285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17179 -1.10854 -1.07736 -1.01359 -0.98982 1 1 C 1S 0.08215 -0.27175 -0.27149 -0.33649 0.26986 2 1PX -0.03440 0.04587 0.00862 -0.09243 0.08621 3 1PY 0.00422 -0.03451 0.00163 0.13976 0.12986 4 1PZ 0.01609 -0.03309 -0.03421 0.05082 -0.14833 5 2 C 1S 0.10585 -0.24371 -0.28135 -0.27417 -0.34498 6 1PX -0.02932 0.00417 -0.00631 -0.10389 0.07531 7 1PY 0.02670 -0.06720 -0.02888 0.12453 0.12087 8 1PZ -0.01148 0.01674 0.00710 0.07655 -0.13874 9 3 C 1S 0.11516 -0.23731 -0.22661 0.16563 -0.34428 10 1PX -0.00015 -0.05522 -0.05653 -0.03681 -0.04098 11 1PY 0.00900 -0.06359 -0.02207 0.17629 0.05597 12 1PZ -0.04837 0.05214 0.03502 0.03163 0.00466 13 4 C 1S 0.08242 -0.26080 -0.20413 0.39344 -0.12155 14 1PX 0.00197 -0.03387 -0.03380 0.01831 0.03386 15 1PY -0.02944 0.04564 0.04498 0.00264 0.12278 16 1PZ -0.03194 0.07988 0.04511 -0.06255 -0.05119 17 5 C 1S 0.06502 -0.26157 -0.18781 0.33833 0.18700 18 1PX -0.00893 0.00925 -0.00988 -0.04775 0.06184 19 1PY -0.03731 0.10530 0.07181 -0.06218 -0.01749 20 1PZ -0.00375 0.01828 -0.00140 0.05081 -0.11733 21 6 C 1S 0.07080 -0.28167 -0.20224 0.08376 0.38150 22 1PX -0.02341 0.03779 -0.02482 -0.08136 0.03707 23 1PY -0.02717 0.04709 0.03436 0.12015 -0.01922 24 1PZ 0.02285 -0.07287 -0.06417 0.10393 0.00097 25 7 C 1S 0.02314 -0.11589 -0.14956 -0.36265 0.27944 26 1PX -0.01590 0.05149 0.05296 0.08362 -0.05802 27 1PY 0.00511 -0.02824 -0.02454 -0.01470 0.08285 28 1PZ 0.01064 -0.04205 -0.05077 -0.07929 0.02475 29 8 C 1S 0.03649 -0.09558 -0.15252 -0.29702 -0.35078 30 1PX -0.01094 0.00920 0.01306 -0.00628 0.05276 31 1PY 0.02487 -0.06095 -0.07742 -0.08869 -0.10765 32 1PZ -0.00658 0.01356 0.01726 0.04863 -0.01262 33 9 H 1S 0.02161 -0.07633 -0.06193 0.15355 -0.05243 34 10 H 1S 0.01506 -0.07483 -0.05424 0.12654 0.07564 35 11 H 1S 0.01678 -0.08824 -0.06388 0.01075 0.17538 36 12 H 1S 0.00650 -0.03920 -0.04972 -0.12678 0.13087 37 13 H 1S 0.01271 -0.02963 -0.05157 -0.09709 -0.15235 38 14 H 1S 0.03827 -0.06522 -0.07781 0.04771 -0.16234 39 15 H 1S 0.00785 -0.03833 -0.05566 -0.15556 0.07792 40 16 H 1S 0.01070 -0.03345 -0.05576 -0.13555 -0.11128 41 17 S 1S 0.61806 0.06519 0.10808 0.00244 -0.01258 42 1PX 0.09052 -0.17686 0.14209 -0.01941 -0.02796 43 1PY -0.13413 -0.29339 0.27027 -0.02019 -0.02816 44 1PZ -0.13664 0.01387 -0.15292 0.04568 -0.03495 45 1D 0 -0.04034 -0.02276 0.01205 -0.00209 -0.00847 46 1D+1 -0.02460 0.01586 -0.03700 0.00786 -0.00143 47 1D-1 -0.02069 0.02395 -0.04125 0.00776 0.00562 48 1D+2 -0.05370 -0.04276 0.01931 -0.00394 -0.00634 49 1D-2 0.06846 0.00375 0.02336 -0.00064 0.00516 50 18 O 1S 0.38968 -0.34447 0.54370 -0.07961 0.01986 51 1PX -0.11031 0.00367 -0.13671 0.02161 0.05574 52 1PY -0.15979 0.03026 -0.10667 0.03241 0.01982 53 1PZ 0.11862 -0.09293 0.08084 0.01141 0.00308 54 19 O 1S 0.47311 0.45573 -0.31200 0.04523 0.08306 55 1PX 0.08873 0.02654 -0.01308 -0.00143 -0.00341 56 1PY 0.25221 0.15294 -0.06951 0.01096 0.01736 57 1PZ 0.00975 0.01848 -0.03414 0.00861 -0.00902 6 7 8 9 10 O O O O O Eigenvalues -- -0.89951 -0.84525 -0.77079 -0.74598 -0.71667 1 1 C 1S 0.12149 -0.15381 -0.22978 -0.10071 0.18816 2 1PX 0.15024 0.16693 0.10987 0.04826 -0.04104 3 1PY -0.10788 -0.14795 0.17658 0.00578 0.18068 4 1PZ -0.11550 -0.09169 -0.21777 -0.03657 -0.06078 5 2 C 1S -0.14255 -0.13514 -0.21764 -0.03015 -0.20365 6 1PX -0.03512 0.11895 -0.14634 -0.08958 0.12602 7 1PY 0.16387 -0.24971 -0.13956 -0.01575 -0.07775 8 1PZ -0.01998 -0.00282 0.22848 0.05495 -0.11219 9 3 C 1S 0.26809 -0.24878 0.27534 0.05198 -0.13488 10 1PX -0.06075 -0.04532 -0.11939 -0.05425 -0.11075 11 1PY 0.16287 0.11207 -0.05316 -0.10160 0.23290 12 1PZ 0.07003 0.06362 0.16495 -0.05528 0.08724 13 4 C 1S 0.29370 0.26971 -0.05287 -0.14320 0.20988 14 1PX -0.07778 0.01505 -0.08089 0.00802 -0.10837 15 1PY -0.13907 0.24479 -0.19072 -0.01576 -0.01359 16 1PZ 0.09933 -0.02193 0.09681 -0.07305 0.13700 17 5 C 1S -0.25639 0.31699 -0.10582 0.10320 -0.23895 18 1PX -0.09259 -0.09780 0.07560 0.05223 -0.02324 19 1PY -0.02177 0.08612 0.00498 0.04838 -0.13158 20 1PZ 0.19479 0.16192 -0.18432 -0.08568 0.06983 21 6 C 1S -0.32795 -0.18451 0.25477 0.03564 0.13822 22 1PX 0.05852 -0.04965 0.03125 0.03206 0.12145 23 1PY -0.13257 0.14428 0.12188 0.11437 -0.21221 24 1PZ -0.06511 0.06376 -0.16537 0.06723 -0.11333 25 7 C 1S 0.37396 0.26113 0.17130 0.10701 -0.22789 26 1PX -0.01796 0.05931 0.10815 0.06651 -0.15116 27 1PY 0.01125 -0.07327 0.04221 -0.01781 0.13228 28 1PZ 0.01351 -0.02366 -0.14231 -0.05660 0.09147 29 8 C 1S -0.31759 0.32303 0.18329 -0.01120 0.24503 30 1PX 0.01691 0.05207 -0.04439 -0.03079 0.08080 31 1PY -0.03423 -0.07525 -0.13297 -0.01292 -0.20836 32 1PZ -0.00077 -0.01907 0.10866 0.02292 -0.00205 33 9 H 1S 0.15413 0.17825 -0.01483 -0.10482 0.18602 34 10 H 1S -0.12431 0.19581 -0.04817 0.07323 -0.18882 35 11 H 1S -0.14293 -0.07834 0.24065 0.01816 0.07682 36 12 H 1S 0.16512 0.12337 0.18217 0.08682 -0.14921 37 13 H 1S -0.14027 0.15044 0.18445 0.01585 0.16171 38 14 H 1S 0.11489 -0.10626 0.24469 0.05191 -0.06652 39 15 H 1S 0.15790 0.17714 0.08036 0.07115 -0.19943 40 16 H 1S -0.12378 0.20358 0.08486 -0.01605 0.20664 41 17 S 1S 0.04068 -0.00520 -0.08234 0.48671 0.16138 42 1PX 0.00604 -0.04313 -0.00384 -0.00133 -0.01827 43 1PY 0.02065 0.02140 -0.01576 0.05429 0.01266 44 1PZ 0.02381 -0.05819 0.03556 0.06467 -0.00396 45 1D 0 0.00734 -0.00091 -0.00050 0.00746 0.00073 46 1D+1 0.00014 -0.00692 0.00388 0.00308 -0.00235 47 1D-1 -0.00311 -0.00560 0.00314 -0.00412 0.00529 48 1D+2 0.00253 -0.00969 -0.00281 0.00882 0.00431 49 1D-2 -0.00115 0.00740 0.00024 -0.00829 0.00035 50 18 O 1S -0.04287 0.03930 0.13828 -0.46874 -0.15325 51 1PX -0.06036 -0.07761 0.09275 -0.18720 -0.01877 52 1PY -0.03654 0.00351 0.07772 -0.15228 -0.07540 53 1PZ -0.00795 -0.01982 -0.03359 0.16388 0.04770 54 19 O 1S -0.04846 0.03178 0.08758 -0.47268 -0.14936 55 1PX -0.00078 -0.01539 -0.01031 0.06493 0.01427 56 1PY 0.00377 0.00449 -0.03720 0.23134 0.09455 57 1PZ 0.00554 -0.01639 0.01269 0.04433 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.63213 -0.60617 -0.59945 -0.58444 -0.54632 1 1 C 1S 0.10226 0.04450 -0.19666 0.05932 0.01551 2 1PX 0.10230 0.03401 -0.17855 -0.10299 0.08919 3 1PY -0.05897 0.28394 0.05893 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0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51496 52 1PY 0.00000 1.55551 53 1PZ 0.00000 0.00000 1.64655 54 19 O 1S 0.00000 0.00000 0.00000 1.87388 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57828 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.46785 57 1PZ 0.00000 1.68225 Gross orbital populations: 1 1 1 C 1S 1.09912 2 1PX 0.97400 3 1PY 0.96715 4 1PZ 0.96917 5 2 C 1S 1.08494 6 1PX 0.95265 7 1PY 0.95097 8 1PZ 0.95055 9 3 C 1S 1.11887 10 1PX 1.08352 11 1PY 1.01948 12 1PZ 1.09932 13 4 C 1S 1.10795 14 1PX 0.94915 15 1PY 0.97931 16 1PZ 0.98344 17 5 C 1S 1.10324 18 1PX 1.12547 19 1PY 1.08132 20 1PZ 1.01496 21 6 C 1S 1.12505 22 1PX 0.83181 23 1PY 0.95885 24 1PZ 0.99246 25 7 C 1S 1.12348 26 1PX 1.02957 27 1PY 1.12500 28 1PZ 1.04967 29 8 C 1S 1.12227 30 1PX 1.09222 31 1PY 1.03462 32 1PZ 1.10553 33 9 H 1S 0.86281 34 10 H 1S 0.83563 35 11 H 1S 0.85586 36 12 H 1S 0.84302 37 13 H 1S 0.83950 38 14 H 1S 0.83433 39 15 H 1S 0.83969 40 16 H 1S 0.84093 41 17 S 1S 1.88774 42 1PX 0.79979 43 1PY 0.79630 44 1PZ 0.87029 45 1D 0 0.06718 46 1D+1 0.03589 47 1D-1 0.09270 48 1D+2 0.11473 49 1D-2 0.17283 50 18 O 1S 1.88641 51 1PX 1.51496 52 1PY 1.55551 53 1PZ 1.64655 54 19 O 1S 1.87388 55 1PX 1.57828 56 1PY 1.46785 57 1PZ 1.68225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.009439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.939117 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.321184 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019862 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324986 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.908171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.327716 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.354647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862806 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855862 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843021 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839496 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834333 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839693 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840925 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837440 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.603425 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.602249 Mulliken charges: 1 1 C -0.009439 2 C 0.060883 3 C -0.321184 4 C -0.019862 5 C -0.324986 6 C 0.091829 7 C -0.327716 8 C -0.354647 9 H 0.137194 10 H 0.164373 11 H 0.144138 12 H 0.156979 13 H 0.160504 14 H 0.165667 15 H 0.160307 16 H 0.159075 17 S 1.162560 18 O -0.603425 19 O -0.602249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009439 2 C 0.060883 3 C -0.155517 4 C 0.117332 5 C -0.160614 6 C 0.235967 7 C -0.010431 8 C -0.035068 17 S 1.162560 18 O -0.603425 19 O -0.602249 APT charges: 1 1 C -0.009439 2 C 0.060883 3 C -0.321184 4 C -0.019862 5 C -0.324986 6 C 0.091829 7 C -0.327716 8 C -0.354647 9 H 0.137194 10 H 0.164373 11 H 0.144138 12 H 0.156979 13 H 0.160504 14 H 0.165667 15 H 0.160307 16 H 0.159075 17 S 1.162560 18 O -0.603425 19 O -0.602249 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009439 2 C 0.060883 3 C -0.155517 4 C 0.117332 5 C -0.160614 6 C 0.235967 7 C -0.010431 8 C -0.035068 17 S 1.162560 18 O -0.603425 19 O -0.602249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4883 Y= 0.9221 Z= 1.3767 Tot= 1.7274 N-N= 3.489401311528D+02 E-N=-6.262113223798D+02 KE=-3.454642753318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171791 -0.922060 2 O -1.108545 -1.008199 3 O -1.077363 -0.960191 4 O -1.013595 -1.023505 5 O -0.989821 -1.004623 6 O -0.899508 -0.910872 7 O -0.845251 -0.861654 8 O -0.770786 -0.773016 9 O -0.745977 -0.633696 10 O -0.716669 -0.720350 11 O -0.632129 -0.629086 12 O -0.606169 -0.580991 13 O -0.599446 -0.603394 14 O -0.584442 -0.493965 15 O -0.546319 -0.399685 16 O -0.539334 -0.446699 17 O -0.524967 -0.510515 18 O -0.520873 -0.454698 19 O -0.509418 -0.530255 20 O -0.489730 -0.484482 21 O -0.473674 -0.387174 22 O -0.452990 -0.433604 23 O -0.443017 -0.385558 24 O -0.433732 -0.356087 25 O -0.426590 -0.386579 26 O -0.401586 -0.393418 27 O -0.370660 -0.361534 28 O -0.348748 -0.274461 29 O -0.309098 -0.342863 30 V -0.029517 -0.286235 31 V -0.015466 -0.169481 32 V 0.021263 -0.118470 33 V 0.029957 -0.266067 34 V 0.044690 -0.250514 35 V 0.086378 -0.219454 36 V 0.104208 -0.055826 37 V 0.136259 -0.221279 38 V 0.139396 -0.224175 39 V 0.153140 -0.240327 40 V 0.167117 -0.185065 41 V 0.177610 -0.211656 42 V 0.190854 -0.244370 43 V 0.197279 -0.214195 44 V 0.208700 -0.198426 45 V 0.212236 -0.246504 46 V 0.213427 -0.218544 47 V 0.215957 -0.228160 48 V 0.220468 -0.236649 49 V 0.224101 -0.242026 50 V 0.227875 -0.237820 51 V 0.228771 -0.239737 52 V 0.238785 -0.251125 53 V 0.281929 -0.064826 54 V 0.291615 -0.126976 55 V 0.296416 -0.104886 56 V 0.304432 -0.108156 57 V 0.332849 -0.046796 Total kinetic energy from orbitals=-3.454642753318D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.080 17.688 123.033 -20.916 -5.345 72.849 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002924 -0.000011958 -0.000015301 2 6 -0.000003660 0.000000847 0.000028900 3 6 -0.001595291 -0.000044828 0.002185673 4 6 0.000003451 0.000054233 0.000029107 5 6 0.000010948 -0.000045315 0.000019453 6 6 -0.007150781 -0.002239734 0.002762119 7 6 -0.000010266 -0.000002392 0.000010614 8 6 -0.000007115 -0.000002930 0.000004731 9 1 -0.000002681 -0.000003203 -0.000009768 10 1 0.000009776 0.000019089 0.000011328 11 1 0.000002622 0.000014572 -0.000015654 12 1 0.000000270 -0.000002104 0.000000035 13 1 0.000007080 0.000001077 0.000000669 14 1 -0.000003649 0.000005716 0.000001009 15 1 0.000004960 -0.000001688 -0.000001427 16 1 0.000004252 0.000001774 -0.000006728 17 16 0.001610147 0.000018494 -0.002187951 18 8 0.007120719 0.002245280 -0.002813602 19 8 0.000002144 -0.000006931 -0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150781 RMS 0.001579225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010189489 RMS 0.001549739 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04350 0.00196 0.00933 0.01064 0.01187 Eigenvalues --- 0.01684 0.01835 0.01934 0.01970 0.02073 Eigenvalues --- 0.02434 0.02903 0.03942 0.04300 0.04463 Eigenvalues --- 0.04600 0.06739 0.07773 0.07984 0.08535 Eigenvalues --- 0.08595 0.10175 0.10429 0.10676 0.10798 Eigenvalues --- 0.10912 0.13824 0.14728 0.14839 0.15799 Eigenvalues --- 0.17978 0.19779 0.25988 0.26329 0.26843 Eigenvalues --- 0.26900 0.27153 0.27905 0.27936 0.28039 Eigenvalues --- 0.28434 0.36813 0.37340 0.39138 0.45483 Eigenvalues --- 0.50317 0.56350 0.61007 0.72335 0.75656 Eigenvalues --- 0.77216 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 R18 1 0.76805 0.20725 -0.20239 0.17878 -0.17871 D24 D17 D5 D34 R8 1 -0.17623 0.16200 -0.15881 0.14813 0.14220 RFO step: Lambda0=1.836997662D-03 Lambda=-6.21550867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03158124 RMS(Int)= 0.00072661 Iteration 2 RMS(Cart)= 0.00102223 RMS(Int)= 0.00027907 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00027907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81003 0.00053 0.00000 -0.00012 -0.00016 2.80987 R2 2.80933 0.00028 0.00000 0.00327 0.00328 2.81261 R3 2.53294 0.00000 0.00000 -0.00097 -0.00097 2.53197 R4 2.79264 0.00020 0.00000 0.00273 0.00269 2.79533 R5 2.53579 0.00000 0.00000 -0.00096 -0.00096 2.53484 R6 2.60073 -0.00009 0.00000 0.02156 0.02157 2.62230 R7 2.06028 0.00000 0.00000 0.00005 0.00005 2.06033 R8 2.68636 0.00040 0.00000 -0.02425 -0.02422 2.66214 R9 2.06063 -0.00001 0.00000 0.00016 0.00016 2.06079 R10 2.61130 0.00051 0.00000 0.02309 0.02311 2.63441 R11 2.04979 -0.00002 0.00000 -0.00075 -0.00075 2.04904 R12 2.06278 0.00001 0.00000 0.00035 0.00035 2.06314 R13 3.69159 0.01019 0.00000 -0.09732 -0.09732 3.59427 R14 2.04189 0.00000 0.00000 0.00019 0.00019 2.04208 R15 2.04317 0.00000 0.00000 0.00076 0.00076 2.04394 R16 2.04105 0.00000 0.00000 -0.00012 -0.00012 2.04093 R17 2.04049 0.00000 0.00000 -0.00044 -0.00044 2.04005 R18 2.75362 -0.00023 0.00000 0.02902 0.02902 2.78264 R19 2.68728 -0.00001 0.00000 0.00832 0.00832 2.69560 A1 2.01497 0.00045 0.00000 -0.00581 -0.00637 2.00860 A2 2.16295 -0.00025 0.00000 0.00418 0.00446 2.16740 A3 2.10515 -0.00021 0.00000 0.00168 0.00196 2.10711 A4 2.01684 0.00026 0.00000 -0.00609 -0.00670 2.01014 A5 2.15101 -0.00013 0.00000 0.00181 0.00210 2.15311 A6 2.11515 -0.00014 0.00000 0.00437 0.00467 2.11982 A7 2.10357 -0.00036 0.00000 -0.01577 -0.01728 2.08630 A8 2.02960 0.00019 0.00000 0.00008 -0.00076 2.02884 A9 2.10899 0.00024 0.00000 -0.00636 -0.00711 2.10187 A10 2.09388 0.00013 0.00000 -0.00475 -0.00531 2.08857 A11 2.10886 0.00000 0.00000 -0.00649 -0.00623 2.10263 A12 2.07355 -0.00007 0.00000 0.01060 0.01088 2.08443 A13 2.06427 0.00072 0.00000 -0.00679 -0.00733 2.05694 A14 2.09057 -0.00018 0.00000 0.01246 0.01272 2.10329 A15 2.11667 -0.00044 0.00000 -0.00624 -0.00596 2.11071 A16 2.09673 -0.00111 0.00000 -0.01305 -0.01390 2.08282 A17 2.04162 0.00053 0.00000 0.00463 0.00435 2.04597 A18 1.60974 0.00162 0.00000 0.02901 0.02918 1.63892 A19 2.11492 0.00034 0.00000 -0.00359 -0.00371 2.11121 A20 1.66644 0.00192 0.00000 0.01031 0.01052 1.67696 A21 1.66317 -0.00265 0.00000 0.00704 0.00694 1.67011 A22 2.15466 0.00000 0.00000 0.00115 0.00115 2.15581 A23 2.15533 0.00000 0.00000 -0.00153 -0.00153 2.15379 A24 1.97320 0.00000 0.00000 0.00038 0.00038 1.97358 A25 2.15246 0.00000 0.00000 -0.00065 -0.00065 2.15181 A26 2.15852 0.00000 0.00000 0.00034 0.00034 2.15886 A27 1.97218 0.00000 0.00000 0.00030 0.00030 1.97248 A28 2.31017 0.00000 0.00000 -0.03000 -0.03000 2.28017 A29 2.09992 0.00744 0.00000 -0.00031 -0.00031 2.09961 D1 -0.04020 -0.00054 0.00000 0.02403 0.02408 -0.01612 D2 3.12188 -0.00005 0.00000 0.01936 0.01946 3.14134 D3 3.08483 -0.00107 0.00000 0.02751 0.02748 3.11231 D4 -0.03627 -0.00057 0.00000 0.02283 0.02286 -0.01341 D5 0.48021 0.00008 0.00000 0.04594 0.04576 0.52597 D6 -2.91863 -0.00088 0.00000 -0.00509 -0.00526 -2.92389 D7 -1.22410 -0.00297 0.00000 0.01834 0.01840 -1.20570 D8 -2.64541 0.00058 0.00000 0.04256 0.04246 -2.60295 D9 0.23893 -0.00038 0.00000 -0.00847 -0.00856 0.23037 D10 1.93346 -0.00247 0.00000 0.01496 0.01510 1.94856 D11 3.13419 0.00027 0.00000 -0.00060 -0.00056 3.13363 D12 -0.00622 0.00027 0.00000 -0.00006 -0.00002 -0.00624 D13 -0.02478 -0.00027 0.00000 0.00298 0.00295 -0.02183 D14 3.11799 -0.00027 0.00000 0.00352 0.00349 3.12148 D15 -0.40156 0.00061 0.00000 -0.08287 -0.08267 -0.48423 D16 3.04130 0.00031 0.00000 -0.00316 -0.00310 3.03820 D17 2.71999 0.00013 0.00000 -0.07833 -0.07817 2.64182 D18 -0.12033 -0.00018 0.00000 0.00138 0.00139 -0.11893 D19 -3.14053 -0.00025 0.00000 0.00180 0.00179 -3.13875 D20 -0.00786 -0.00027 0.00000 0.00048 0.00046 -0.00739 D21 0.02267 0.00026 0.00000 -0.00301 -0.00299 0.01968 D22 -3.12784 0.00025 0.00000 -0.00433 -0.00431 -3.13215 D23 0.42818 -0.00055 0.00000 0.07244 0.07221 0.50039 D24 -2.84079 0.00001 0.00000 0.06735 0.06710 -2.77369 D25 -3.02845 -0.00025 0.00000 -0.00991 -0.00974 -3.03819 D26 -0.01423 0.00031 0.00000 -0.01500 -0.01485 -0.02908 D27 0.02376 0.00038 0.00000 0.00133 0.00124 0.02500 D28 3.00388 0.00106 0.00000 -0.00318 -0.00330 3.00058 D29 -2.99302 -0.00017 0.00000 0.00754 0.00752 -2.98550 D30 -0.01290 0.00051 0.00000 0.00303 0.00298 -0.00991 D31 -0.48456 -0.00006 0.00000 -0.06139 -0.06128 -0.54584 D32 2.92525 0.00093 0.00000 -0.00933 -0.00943 2.91583 D33 1.18732 0.00279 0.00000 -0.02345 -0.02350 1.16382 D34 2.82103 -0.00078 0.00000 -0.05861 -0.05853 2.76250 D35 -0.05234 0.00021 0.00000 -0.00655 -0.00668 -0.05902 D36 -1.79027 0.00207 0.00000 -0.02067 -0.02075 -1.81102 D37 1.00023 -0.00062 0.00000 -0.02947 -0.02962 0.97061 D38 -1.10395 0.00009 0.00000 -0.02124 -0.02115 -1.12510 D39 3.04847 -0.00013 0.00000 -0.02054 -0.02047 3.02800 D40 -1.88435 -0.00001 0.00000 0.04780 0.04780 -1.83655 Item Value Threshold Converged? Maximum Force 0.010189 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.098005 0.001800 NO RMS Displacement 0.031867 0.001200 NO Predicted change in Energy= 6.397115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411540 0.050763 -0.406306 2 6 0 -0.750243 0.823847 0.678110 3 6 0 0.261706 0.076644 1.456409 4 6 0 0.149482 -1.300948 1.579914 5 6 0 -0.478378 -2.043530 0.560637 6 6 0 -0.939665 -1.352557 -0.558829 7 6 0 -2.375250 0.538972 -1.198861 8 6 0 -1.047355 2.101118 0.960247 9 1 0 0.649045 -1.825636 2.395012 10 1 0 -0.459381 -3.127531 0.577850 11 1 0 -1.240592 -1.885207 -1.463084 12 1 0 -2.843731 -0.030478 -1.988793 13 1 0 -0.564442 2.662300 1.746569 14 1 0 0.828364 0.652351 2.188642 15 1 0 -2.763093 1.545089 -1.114153 16 1 0 -1.784639 2.677444 0.422021 17 16 0 1.626598 0.063363 -0.412681 18 8 0 0.776116 -0.842986 -1.202301 19 8 0 1.938656 1.442686 -0.599343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486920 0.000000 3 C 2.504023 1.479223 0.000000 4 C 2.865133 2.477400 1.387663 0.000000 5 C 2.488340 2.882631 2.417699 1.408745 0.000000 6 C 1.488367 2.510504 2.747197 2.400651 1.394071 7 C 1.339861 2.498964 3.770642 4.181049 3.655581 8 C 2.490793 1.341379 2.461364 3.659298 4.202562 9 H 3.951489 3.453334 2.156311 1.090525 2.164138 10 H 3.460740 3.963337 3.399790 2.170542 1.084304 11 H 2.212235 3.487711 3.824814 3.396101 2.168290 12 H 2.135893 3.496418 4.639465 4.827949 4.018317 13 H 3.488922 2.134488 2.729896 4.030484 4.853729 14 H 3.480350 2.191601 1.090278 2.155646 3.409655 15 H 2.135592 2.789975 4.232438 4.882727 4.571983 16 H 2.779349 2.138078 3.467225 4.572652 4.900319 17 S 3.038170 2.723515 2.314433 2.830839 3.133252 18 O 2.493639 2.940077 2.859908 2.888446 2.474471 19 O 3.632977 3.040563 2.984015 3.934188 4.397875 6 7 8 9 10 6 C 0.000000 7 C 2.459355 0.000000 8 C 3.774527 2.977474 0.000000 9 H 3.387179 5.258674 4.511731 0.000000 10 H 2.161769 4.502277 5.275481 2.495119 0.000000 11 H 1.091765 2.689593 4.669118 4.296415 2.513776 12 H 2.723630 1.080621 4.058017 5.885561 4.675951 13 H 4.644861 4.057475 1.080016 4.694103 5.907545 14 H 3.833298 4.663815 2.669494 2.493023 4.305862 15 H 3.468375 1.081605 2.748828 5.942955 5.477530 16 H 4.232842 2.747570 1.079549 5.485730 5.956368 17 S 2.934603 4.105980 3.631446 3.522366 3.938815 18 O 1.902006 3.441065 4.082819 3.731274 3.148735 19 O 4.012450 4.448135 3.432509 4.616404 5.293699 11 12 13 14 15 11 H 0.000000 12 H 2.507278 0.000000 13 H 5.607038 5.138010 0.000000 14 H 4.904578 5.603704 2.485001 0.000000 15 H 3.769177 1.803860 3.777030 4.960241 0.000000 16 H 4.966628 3.777108 1.800982 3.748297 2.144628 17 S 3.622299 4.740968 4.027095 2.784055 4.685826 18 O 2.285026 3.792366 4.772836 3.706381 4.270442 19 O 4.682792 5.193459 3.640915 3.103262 4.730958 16 17 18 19 16 H 0.000000 17 S 4.377977 0.000000 18 O 4.646431 1.472511 0.000000 19 O 4.053485 1.426448 2.634266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418499 0.007730 -0.387669 2 6 0 0.773201 -0.800501 0.680639 3 6 0 -0.279252 -0.101215 1.449693 4 6 0 -0.224450 1.278674 1.585755 5 6 0 0.387724 2.054531 0.581837 6 6 0 0.892715 1.392201 -0.536079 7 6 0 2.412526 -0.434598 -1.169645 8 6 0 1.117419 -2.067155 0.957044 9 1 0 -0.756554 1.775909 2.397462 10 1 0 0.324804 3.136707 0.607346 11 1 0 1.185046 1.944188 -1.431514 12 1 0 2.869111 0.159918 -1.947990 13 1 0 0.646134 -2.653960 1.731631 14 1 0 -0.832832 -0.705437 2.168839 15 1 0 2.839333 -1.425001 -1.087145 16 1 0 1.885080 -2.608789 0.425297 17 16 0 -1.616247 -0.126890 -0.439323 18 8 0 -0.791596 0.819588 -1.209009 19 8 0 -1.869711 -1.516001 -0.641518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975911 1.1054827 0.9382228 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 349.7883465216 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.004955 0.006517 -0.020487 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.950495848281E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322913 0.000135790 -0.000084856 2 6 -0.000565460 0.000341251 0.000080156 3 6 0.001179751 0.001684685 -0.000882504 4 6 -0.000400782 -0.002332809 -0.000369365 5 6 0.001125224 -0.000441899 0.001782966 6 6 0.000822260 0.001199306 -0.001677674 7 6 0.000055515 -0.000004981 0.000052715 8 6 -0.000018582 -0.000096135 -0.000033894 9 1 -0.000163145 0.000004448 0.000080685 10 1 -0.000143714 -0.000033794 0.000099236 11 1 -0.000076966 -0.000071048 -0.000051502 12 1 -0.000001265 -0.000001816 0.000002125 13 1 -0.000002627 -0.000002763 0.000006269 14 1 -0.000100544 0.000073324 0.000310386 15 1 0.000013990 0.000008217 -0.000009882 16 1 0.000024831 0.000014056 -0.000028232 17 16 0.000706336 0.000635008 0.001592465 18 8 -0.002201021 -0.001522251 -0.000805194 19 8 0.000069112 0.000411411 -0.000063899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332809 RMS 0.000755390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976144 RMS 0.000459335 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05968 0.00225 0.00975 0.01077 0.01248 Eigenvalues --- 0.01694 0.01831 0.01933 0.01971 0.02066 Eigenvalues --- 0.02431 0.02900 0.03976 0.04376 0.04465 Eigenvalues --- 0.04676 0.06736 0.07776 0.07988 0.08535 Eigenvalues --- 0.08595 0.10164 0.10415 0.10676 0.10796 Eigenvalues --- 0.10901 0.13814 0.14725 0.14837 0.15790 Eigenvalues --- 0.17976 0.19756 0.25985 0.26322 0.26843 Eigenvalues --- 0.26898 0.27135 0.27859 0.27934 0.28037 Eigenvalues --- 0.28356 0.36802 0.37328 0.39137 0.45481 Eigenvalues --- 0.50317 0.56329 0.60981 0.72285 0.75655 Eigenvalues --- 0.77211 Eigenvectors required to have negative eigenvalues: R13 D15 D23 R18 D24 1 0.75773 0.20789 -0.19952 -0.19834 -0.17797 D31 D17 R8 D5 D34 1 0.16895 0.16341 0.15317 -0.14557 0.14488 RFO step: Lambda0=1.260613565D-04 Lambda=-5.40236495D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00638183 RMS(Int)= 0.00003217 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80987 0.00003 0.00000 0.00011 0.00011 2.80998 R2 2.81261 0.00024 0.00000 -0.00133 -0.00133 2.81127 R3 2.53197 -0.00008 0.00000 0.00024 0.00024 2.53221 R4 2.79533 0.00049 0.00000 0.00029 0.00029 2.79562 R5 2.53484 -0.00009 0.00000 0.00002 0.00002 2.53486 R6 2.62230 0.00198 0.00000 -0.00125 -0.00124 2.62106 R7 2.06033 0.00019 0.00000 0.00032 0.00032 2.06065 R8 2.66214 -0.00082 0.00000 0.00285 0.00285 2.66500 R9 2.06079 -0.00002 0.00000 -0.00021 -0.00021 2.06059 R10 2.63441 0.00163 0.00000 -0.00268 -0.00268 2.63173 R11 2.04904 0.00003 0.00000 0.00027 0.00027 2.04931 R12 2.06314 0.00010 0.00000 -0.00006 -0.00006 2.06307 R13 3.59427 -0.00166 0.00000 0.03407 0.03407 3.62834 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 R15 2.04394 0.00000 0.00000 -0.00011 -0.00011 2.04383 R16 2.04093 0.00000 0.00000 0.00004 0.00004 2.04098 R17 2.04005 0.00000 0.00000 0.00012 0.00012 2.04017 R18 2.78264 0.00191 0.00000 -0.00234 -0.00234 2.78030 R19 2.69560 0.00042 0.00000 -0.00039 -0.00039 2.69520 A1 2.00860 0.00003 0.00000 0.00166 0.00163 2.01023 A2 2.16740 -0.00005 0.00000 -0.00123 -0.00122 2.16618 A3 2.10711 0.00001 0.00000 -0.00042 -0.00041 2.10670 A4 2.01014 -0.00001 0.00000 0.00162 0.00160 2.01174 A5 2.15311 -0.00004 0.00000 -0.00044 -0.00043 2.15268 A6 2.11982 0.00005 0.00000 -0.00118 -0.00117 2.11865 A7 2.08630 -0.00009 0.00000 0.00212 0.00209 2.08839 A8 2.02884 0.00001 0.00000 0.00015 0.00015 2.02899 A9 2.10187 -0.00003 0.00000 0.00039 0.00039 2.10226 A10 2.08857 -0.00005 0.00000 0.00096 0.00094 2.08950 A11 2.10263 0.00004 0.00000 0.00056 0.00057 2.10321 A12 2.08443 0.00002 0.00000 -0.00108 -0.00107 2.08336 A13 2.05694 -0.00017 0.00000 0.00209 0.00206 2.05900 A14 2.10329 0.00003 0.00000 -0.00182 -0.00182 2.10147 A15 2.11071 0.00014 0.00000 0.00059 0.00060 2.11130 A16 2.08282 0.00018 0.00000 0.00408 0.00403 2.08685 A17 2.04597 -0.00014 0.00000 -0.00028 -0.00031 2.04566 A18 1.63892 -0.00005 0.00000 -0.00732 -0.00731 1.63161 A19 2.11121 -0.00002 0.00000 0.00016 0.00014 2.11135 A20 1.67696 -0.00044 0.00000 -0.00371 -0.00370 1.67327 A21 1.67011 0.00044 0.00000 -0.00169 -0.00169 1.66841 A22 2.15581 0.00000 0.00000 -0.00024 -0.00024 2.15557 A23 2.15379 0.00000 0.00000 0.00026 0.00026 2.15406 A24 1.97358 0.00000 0.00000 -0.00002 -0.00002 1.97356 A25 2.15181 0.00000 0.00000 0.00015 0.00015 2.15195 A26 2.15886 0.00000 0.00000 -0.00005 -0.00005 2.15881 A27 1.97248 0.00000 0.00000 -0.00010 -0.00010 1.97238 A28 2.28017 -0.00006 0.00000 0.00121 0.00121 2.28138 A29 2.09961 -0.00163 0.00000 -0.00449 -0.00449 2.09512 D1 -0.01612 0.00018 0.00000 0.00262 0.00262 -0.01350 D2 3.14134 0.00005 0.00000 0.00283 0.00283 -3.13901 D3 3.11231 0.00026 0.00000 0.00299 0.00299 3.11530 D4 -0.01341 0.00013 0.00000 0.00321 0.00321 -0.01021 D5 0.52597 0.00003 0.00000 -0.01549 -0.01550 0.51047 D6 -2.92389 0.00010 0.00000 -0.00176 -0.00176 -2.92565 D7 -1.20570 0.00054 0.00000 -0.00760 -0.00759 -1.21329 D8 -2.60295 -0.00004 0.00000 -0.01584 -0.01586 -2.61881 D9 0.23037 0.00002 0.00000 -0.00212 -0.00212 0.22825 D10 1.94856 0.00047 0.00000 -0.00795 -0.00794 1.94061 D11 3.13363 -0.00004 0.00000 -0.00022 -0.00022 3.13341 D12 -0.00624 -0.00003 0.00000 0.00022 0.00022 -0.00603 D13 -0.02183 0.00005 0.00000 0.00019 0.00019 -0.02165 D14 3.12148 0.00006 0.00000 0.00063 0.00062 3.12211 D15 -0.48423 -0.00023 0.00000 0.01022 0.01023 -0.47401 D16 3.03820 0.00006 0.00000 0.00282 0.00283 3.04103 D17 2.64182 -0.00010 0.00000 0.01002 0.01002 2.65184 D18 -0.11893 0.00019 0.00000 0.00262 0.00262 -0.11631 D19 -3.13875 0.00006 0.00000 0.00001 0.00001 -3.13874 D20 -0.00739 0.00004 0.00000 -0.00009 -0.00009 -0.00749 D21 0.01968 -0.00008 0.00000 0.00021 0.00021 0.01990 D22 -3.13215 -0.00010 0.00000 0.00011 0.00011 -3.13204 D23 0.50039 0.00015 0.00000 -0.01075 -0.01076 0.48963 D24 -2.77369 0.00020 0.00000 -0.00698 -0.00698 -2.78066 D25 -3.03819 -0.00014 0.00000 -0.00307 -0.00307 -3.04126 D26 -0.02908 -0.00010 0.00000 0.00071 0.00071 -0.02837 D27 0.02500 -0.00008 0.00000 -0.00289 -0.00288 0.02211 D28 3.00058 -0.00007 0.00000 0.00293 0.00293 3.00351 D29 -2.98550 -0.00012 0.00000 -0.00675 -0.00675 -2.99225 D30 -0.00991 -0.00011 0.00000 -0.00093 -0.00093 -0.01085 D31 -0.54584 -0.00005 0.00000 0.01594 0.01595 -0.52988 D32 2.91583 -0.00009 0.00000 0.00173 0.00173 2.91756 D33 1.16382 -0.00033 0.00000 0.00604 0.00603 1.16986 D34 2.76250 -0.00005 0.00000 0.01034 0.01035 2.77285 D35 -0.05902 -0.00009 0.00000 -0.00387 -0.00388 -0.06289 D36 -1.81102 -0.00033 0.00000 0.00043 0.00043 -1.81060 D37 0.97061 0.00022 0.00000 0.00908 0.00908 0.97968 D38 -1.12510 0.00010 0.00000 0.00665 0.00665 -1.11845 D39 3.02800 0.00012 0.00000 0.00748 0.00749 3.03549 D40 -1.83655 0.00003 0.00000 -0.01012 -0.01012 -1.84667 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.021411 0.001800 NO RMS Displacement 0.006386 0.001200 NO Predicted change in Energy= 3.612382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414344 0.049346 -0.404103 2 6 0 -0.753198 0.822789 0.680228 3 6 0 0.256836 0.076721 1.462389 4 6 0 0.152637 -1.301310 1.580523 5 6 0 -0.475587 -2.044977 0.560173 6 6 0 -0.948978 -1.355731 -0.553522 7 6 0 -2.373769 0.540673 -1.200139 8 6 0 -1.049025 2.100910 0.959914 9 1 0 0.655059 -1.826740 2.393236 10 1 0 -0.451428 -3.129029 0.576804 11 1 0 -1.251922 -1.888486 -1.457002 12 1 0 -2.842611 -0.028168 -1.990295 13 1 0 -0.566571 2.662840 1.746015 14 1 0 0.820805 0.653229 2.196317 15 1 0 -2.757082 1.548729 -1.118651 16 1 0 -1.784763 2.677375 0.419601 17 16 0 1.629469 0.063087 -0.418804 18 8 0 0.778303 -0.837136 -1.212372 19 8 0 1.947827 1.441582 -0.599252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486977 0.000000 3 C 2.505470 1.479379 0.000000 4 C 2.866783 2.478481 1.387005 0.000000 5 C 2.489434 2.883672 2.419099 1.410256 0.000000 6 C 1.487660 2.511259 2.751327 2.402221 1.392651 7 C 1.339990 2.498323 3.771523 4.184222 3.658877 8 C 2.490565 1.341391 2.460710 3.661181 4.204403 9 H 3.953129 3.455082 2.155973 1.090415 2.164742 10 H 3.462868 3.964673 3.400402 2.170922 1.084449 11 H 2.211373 3.488193 3.828999 3.397664 2.167067 12 H 2.135874 3.495921 4.640969 4.831474 4.021842 13 H 3.488851 2.134601 2.728819 4.032262 4.855723 14 H 3.481774 2.191977 1.090447 2.155429 3.411439 15 H 2.135808 2.788996 4.232289 4.886177 4.575849 16 H 2.778891 2.138116 3.466833 4.575062 4.902480 17 S 3.043880 2.731689 2.328775 2.835476 3.135856 18 O 2.499370 2.946656 2.874266 2.899513 2.484560 19 O 3.644255 3.052132 2.995440 3.936697 4.401511 6 7 8 9 10 6 C 0.000000 7 C 2.458555 0.000000 8 C 3.774767 2.975754 0.000000 9 H 3.387944 5.262204 4.514946 0.000000 10 H 2.160967 4.507731 5.277893 2.493932 0.000000 11 H 1.091732 2.687998 4.668825 4.297060 2.513186 12 H 2.722607 1.080619 4.056310 5.889304 4.682211 13 H 4.645754 4.055784 1.080038 4.697617 5.909828 14 H 3.837925 4.664106 2.668470 2.493290 4.306609 15 H 3.467636 1.081548 2.746415 5.947255 5.483797 16 H 4.232192 2.745174 1.079611 5.489536 5.959599 17 S 2.946114 4.106640 3.637020 3.525407 3.938398 18 O 1.920032 3.440069 4.085348 3.740978 3.156923 19 O 4.027224 4.455210 3.441923 4.616077 5.294339 11 12 13 14 15 11 H 0.000000 12 H 2.505090 0.000000 13 H 5.607459 5.136330 0.000000 14 H 4.909507 5.604697 2.483167 0.000000 15 H 3.767551 1.803796 3.774373 4.959053 0.000000 16 H 4.965143 3.774467 1.800993 3.747381 2.141370 17 S 3.631654 4.741035 4.033331 2.800190 4.683882 18 O 2.299347 3.790859 4.776042 3.720505 4.266156 19 O 4.697179 5.200333 3.648829 3.115587 4.734704 16 17 18 19 16 H 0.000000 17 S 4.381142 0.000000 18 O 4.645905 1.471270 0.000000 19 O 4.061708 1.426240 2.633678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420222 0.003917 -0.390188 2 6 0 0.776741 -0.801011 0.681784 3 6 0 -0.268278 -0.098205 1.458033 4 6 0 -0.216245 1.281858 1.586497 5 6 0 0.394768 2.055365 0.577949 6 6 0 0.904916 1.391926 -0.535188 7 6 0 2.405415 -0.446093 -1.179149 8 6 0 1.116583 -2.069318 0.956071 9 1 0 -0.746203 1.782658 2.397268 10 1 0 0.330449 3.137647 0.601572 11 1 0 1.197447 1.941861 -1.431779 12 1 0 2.861202 0.145211 -1.960402 13 1 0 0.646982 -2.654189 1.733171 14 1 0 -0.818250 -0.700276 2.181991 15 1 0 2.824790 -1.439900 -1.100298 16 1 0 1.878714 -2.614455 0.419842 17 16 0 -1.620689 -0.121809 -0.437652 18 8 0 -0.795052 0.814749 -1.215996 19 8 0 -1.886053 -1.509780 -0.630727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953803 1.1008105 0.9360556 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 349.5152804488 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000848 -0.001735 0.001767 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953463141161E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085594 -0.000048814 0.000014386 2 6 0.000075286 -0.000018666 -0.000031050 3 6 -0.000161924 -0.000196539 0.000118771 4 6 0.000051250 0.000252891 0.000088906 5 6 -0.000165858 0.000054806 -0.000280367 6 6 -0.000245462 -0.000180632 0.000277473 7 6 -0.000006567 0.000000894 -0.000012873 8 6 -0.000001216 0.000011002 0.000000318 9 1 0.000028845 -0.000008118 -0.000013398 10 1 0.000026102 0.000003080 -0.000020341 11 1 0.000041771 0.000021966 0.000005502 12 1 -0.000000072 -0.000000026 -0.000002476 13 1 0.000000590 0.000000722 -0.000001362 14 1 0.000028587 -0.000003647 -0.000045525 15 1 -0.000002939 0.000000011 0.000003307 16 1 -0.000002181 -0.000001898 0.000004367 17 16 -0.000101388 -0.000039627 -0.000216054 18 8 0.000339869 0.000195615 0.000113538 19 8 0.000009713 -0.000043022 -0.000003121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339869 RMS 0.000109561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293186 RMS 0.000067069 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07006 0.00227 0.01019 0.01086 0.01288 Eigenvalues --- 0.01690 0.01835 0.01934 0.01970 0.02091 Eigenvalues --- 0.02444 0.02909 0.03999 0.04383 0.04465 Eigenvalues --- 0.04698 0.06749 0.07785 0.08004 0.08535 Eigenvalues --- 0.08595 0.10168 0.10418 0.10676 0.10797 Eigenvalues --- 0.10903 0.13818 0.14733 0.14837 0.15794 Eigenvalues --- 0.17976 0.19786 0.25988 0.26331 0.26843 Eigenvalues --- 0.26900 0.27151 0.27898 0.27936 0.28039 Eigenvalues --- 0.28419 0.36803 0.37331 0.39137 0.45481 Eigenvalues --- 0.50317 0.56335 0.60975 0.72289 0.75655 Eigenvalues --- 0.77212 Eigenvectors required to have negative eigenvalues: R13 R18 D15 D23 D24 1 0.75958 -0.20468 0.20003 -0.19270 -0.17260 D31 D17 R8 D5 R10 1 0.16994 0.15760 0.15700 -0.14793 -0.14788 RFO step: Lambda0=2.699972477D-06 Lambda=-1.21501785D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116156 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R2 2.81127 -0.00007 0.00000 0.00006 0.00006 2.81133 R3 2.53221 0.00001 0.00000 -0.00001 -0.00001 2.53220 R4 2.79562 -0.00004 0.00000 0.00005 0.00005 2.79567 R5 2.53486 0.00001 0.00000 -0.00002 -0.00002 2.53484 R6 2.62106 -0.00021 0.00000 0.00044 0.00044 2.62150 R7 2.06065 -0.00002 0.00000 -0.00001 -0.00001 2.06063 R8 2.66500 0.00012 0.00000 -0.00046 -0.00046 2.66454 R9 2.06059 0.00001 0.00000 0.00001 0.00001 2.06060 R10 2.63173 -0.00024 0.00000 0.00042 0.00042 2.63215 R11 2.04931 0.00000 0.00000 -0.00002 -0.00002 2.04929 R12 2.06307 -0.00003 0.00000 -0.00003 -0.00003 2.06305 R13 3.62834 0.00029 0.00000 -0.00408 -0.00408 3.62426 R14 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R15 2.04383 0.00000 0.00000 0.00002 0.00002 2.04385 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04017 0.00000 0.00000 -0.00002 -0.00002 2.04015 R18 2.78030 -0.00022 0.00000 0.00050 0.00050 2.78080 R19 2.69520 -0.00004 0.00000 0.00013 0.00013 2.69533 A1 2.01023 0.00000 0.00000 -0.00017 -0.00017 2.01006 A2 2.16618 0.00001 0.00000 0.00012 0.00012 2.16631 A3 2.10670 0.00000 0.00000 0.00005 0.00005 2.10675 A4 2.01174 -0.00001 0.00000 -0.00030 -0.00030 2.01144 A5 2.15268 0.00000 0.00000 0.00009 0.00009 2.15277 A6 2.11865 0.00000 0.00000 0.00021 0.00021 2.11886 A7 2.08839 0.00002 0.00000 -0.00039 -0.00039 2.08800 A8 2.02899 0.00000 0.00000 0.00000 -0.00001 2.02899 A9 2.10226 0.00000 0.00000 -0.00013 -0.00013 2.10213 A10 2.08950 -0.00002 0.00000 -0.00021 -0.00021 2.08929 A11 2.10321 0.00001 0.00000 -0.00007 -0.00007 2.10314 A12 2.08336 0.00001 0.00000 0.00020 0.00020 2.08356 A13 2.05900 0.00003 0.00000 -0.00027 -0.00027 2.05872 A14 2.10147 -0.00001 0.00000 0.00029 0.00029 2.10176 A15 2.11130 -0.00003 0.00000 -0.00014 -0.00014 2.11117 A16 2.08685 0.00000 0.00000 -0.00036 -0.00036 2.08649 A17 2.04566 0.00003 0.00000 0.00013 0.00013 2.04579 A18 1.63161 -0.00004 0.00000 0.00075 0.00075 1.63235 A19 2.11135 -0.00002 0.00000 -0.00002 -0.00002 2.11133 A20 1.67327 0.00008 0.00000 0.00008 0.00008 1.67334 A21 1.66841 -0.00006 0.00000 0.00005 0.00005 1.66846 A22 2.15557 0.00000 0.00000 0.00004 0.00004 2.15561 A23 2.15406 0.00000 0.00000 -0.00005 -0.00005 2.15401 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15194 A26 2.15881 0.00000 0.00000 0.00001 0.00001 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28138 0.00001 0.00000 -0.00028 -0.00028 2.28110 A29 2.09512 0.00029 0.00000 0.00070 0.00070 2.09582 D1 -0.01350 -0.00003 0.00000 0.00058 0.00058 -0.01293 D2 -3.13901 -0.00001 0.00000 0.00054 0.00054 -3.13847 D3 3.11530 -0.00003 0.00000 0.00075 0.00075 3.11605 D4 -0.01021 -0.00002 0.00000 0.00071 0.00071 -0.00950 D5 0.51047 -0.00001 0.00000 0.00143 0.00143 0.51190 D6 -2.92565 0.00001 0.00000 0.00049 0.00049 -2.92516 D7 -1.21329 -0.00008 0.00000 0.00096 0.00096 -1.21233 D8 -2.61881 0.00000 0.00000 0.00127 0.00127 -2.61755 D9 0.22825 0.00001 0.00000 0.00033 0.00033 0.22858 D10 1.94061 -0.00007 0.00000 0.00080 0.00080 1.94141 D11 3.13341 0.00000 0.00000 -0.00004 -0.00004 3.13336 D12 -0.00603 0.00000 0.00000 -0.00009 -0.00009 -0.00612 D13 -0.02165 -0.00001 0.00000 0.00014 0.00013 -0.02151 D14 3.12211 -0.00001 0.00000 0.00008 0.00008 3.12219 D15 -0.47401 0.00004 0.00000 -0.00223 -0.00223 -0.47623 D16 3.04103 -0.00002 0.00000 -0.00073 -0.00073 3.04030 D17 2.65184 0.00002 0.00000 -0.00219 -0.00219 2.64965 D18 -0.11631 -0.00003 0.00000 -0.00069 -0.00069 -0.11700 D19 -3.13874 -0.00001 0.00000 -0.00001 -0.00001 -3.13875 D20 -0.00749 -0.00001 0.00000 0.00000 0.00000 -0.00749 D21 0.01990 0.00001 0.00000 -0.00005 -0.00005 0.01985 D22 -3.13204 0.00001 0.00000 -0.00004 -0.00004 -3.13208 D23 0.48963 -0.00002 0.00000 0.00191 0.00191 0.49154 D24 -2.78066 -0.00004 0.00000 0.00119 0.00119 -2.77947 D25 -3.04126 0.00003 0.00000 0.00037 0.00037 -3.04089 D26 -0.02837 0.00001 0.00000 -0.00035 -0.00035 -0.02872 D27 0.02211 0.00000 0.00000 0.00020 0.00020 0.02231 D28 3.00351 -0.00001 0.00000 -0.00067 -0.00067 3.00284 D29 -2.99225 0.00002 0.00000 0.00092 0.00092 -2.99132 D30 -0.01085 0.00001 0.00000 0.00005 0.00005 -0.01080 D31 -0.52988 0.00002 0.00000 -0.00188 -0.00188 -0.53176 D32 2.91756 0.00000 0.00000 -0.00093 -0.00093 2.91663 D33 1.16986 0.00002 0.00000 -0.00103 -0.00103 1.16883 D34 2.77285 0.00002 0.00000 -0.00104 -0.00104 2.77181 D35 -0.06289 0.00000 0.00000 -0.00009 -0.00009 -0.06299 D36 -1.81060 0.00003 0.00000 -0.00019 -0.00019 -1.81079 D37 0.97968 -0.00006 0.00000 -0.00243 -0.00243 0.97725 D38 -1.11845 -0.00007 0.00000 -0.00219 -0.00219 -1.12064 D39 3.03549 -0.00005 0.00000 -0.00219 -0.00219 3.03330 D40 -1.84667 -0.00004 0.00000 0.00161 0.00161 -1.84506 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy= 7.425297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413902 0.049497 -0.404364 2 6 0 -0.752783 0.822846 0.680045 3 6 0 0.257889 0.076634 1.461293 4 6 0 0.152285 -1.301431 1.580544 5 6 0 -0.476238 -2.044946 0.560604 6 6 0 -0.948199 -1.355495 -0.553852 7 6 0 -2.373316 0.540743 -1.200451 8 6 0 -1.049095 2.100690 0.960427 9 1 0 0.654476 -1.826693 2.393517 10 1 0 -0.452879 -3.129004 0.577338 11 1 0 -1.250566 -1.888234 -1.457516 12 1 0 -2.842064 -0.028091 -1.990671 13 1 0 -0.566608 2.662462 1.746617 14 1 0 0.822471 0.653031 2.194828 15 1 0 -2.756745 1.548763 -1.118889 16 1 0 -1.785289 2.677070 0.420664 17 16 0 1.628591 0.063846 -0.417957 18 8 0 0.778024 -0.838396 -1.210361 19 8 0 1.945607 1.442412 -0.600754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486973 0.000000 3 C 2.505254 1.479405 0.000000 4 C 2.866671 2.478427 1.387240 0.000000 5 C 2.489390 2.883570 2.418943 1.410012 0.000000 6 C 1.487692 2.511147 2.750718 2.402006 1.392875 7 C 1.339983 2.498394 3.771408 4.184041 3.658689 8 C 2.490609 1.341380 2.460869 3.660913 4.204084 9 H 3.953026 3.454913 2.156149 1.090423 2.164652 10 H 3.462683 3.964544 3.400394 2.170868 1.084439 11 H 2.211472 3.488110 3.828261 3.397372 2.167244 12 H 2.135893 3.495985 4.640769 4.831263 4.021671 13 H 3.488870 2.134578 2.729050 4.031976 4.855356 14 H 3.481582 2.191993 1.090440 2.155555 3.411219 15 H 2.135784 2.789082 4.232319 4.886000 4.575604 16 H 2.778982 2.138105 3.466952 4.574711 4.902105 17 S 3.042558 2.729951 2.326063 2.835043 3.136063 18 O 2.498504 2.945629 2.871507 2.897429 2.482992 19 O 3.642126 3.050511 2.994291 3.937351 4.401789 6 7 8 9 10 6 C 0.000000 7 C 2.458611 0.000000 8 C 3.774710 2.975969 0.000000 9 H 3.387857 5.262023 4.514448 0.000000 10 H 2.161080 4.507290 5.277493 2.494144 0.000000 11 H 1.091717 2.688230 4.668892 4.296909 2.513254 12 H 2.722715 1.080623 4.056529 5.889132 4.681724 13 H 4.645615 4.055995 1.080035 4.697025 5.909418 14 H 3.837276 4.664074 2.668749 2.493338 4.306574 15 H 3.467683 1.081561 2.746679 5.947027 5.483292 16 H 4.232255 2.745484 1.079602 5.488942 5.959057 17 S 2.944969 4.105483 3.635749 3.525255 3.939216 18 O 1.917873 3.439922 4.085206 3.738974 3.155610 19 O 4.025492 4.452610 3.440763 4.617329 5.295137 11 12 13 14 15 11 H 0.000000 12 H 2.505445 0.000000 13 H 5.607415 5.136546 0.000000 14 H 4.908678 5.604565 2.483595 0.000000 15 H 3.767784 1.803817 3.774672 4.959218 0.000000 16 H 4.965430 3.774813 1.800985 3.747640 2.141735 17 S 3.630543 4.740110 4.032007 2.797072 4.682677 18 O 2.297481 3.790846 4.775747 3.717747 4.266320 19 O 4.694972 5.197696 3.648273 3.114456 4.732007 16 17 18 19 16 H 0.000000 17 S 4.380274 0.000000 18 O 4.646430 1.471534 0.000000 19 O 4.060451 1.426308 2.633810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419717 0.003517 -0.389992 2 6 0 0.775770 -0.800603 0.682302 3 6 0 -0.270159 -0.097120 1.456760 4 6 0 -0.216706 1.283098 1.585508 5 6 0 0.395066 2.055789 0.577134 6 6 0 0.904218 1.391366 -0.536151 7 6 0 2.405192 -0.446968 -1.178316 8 6 0 1.115891 -2.068468 0.958231 9 1 0 -0.746734 1.784281 2.396007 10 1 0 0.331599 3.138125 0.600163 11 1 0 1.196575 1.940683 -1.433160 12 1 0 2.861242 0.143807 -1.959820 13 1 0 0.645897 -2.652664 1.735595 14 1 0 -0.821075 -0.698611 2.180472 15 1 0 2.824591 -1.440710 -1.098590 16 1 0 1.878657 -2.613890 0.423213 17 16 0 -1.619854 -0.122627 -0.437506 18 8 0 -0.794527 0.815379 -1.214932 19 8 0 -1.883851 -1.510710 -0.632149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954411 1.1016766 0.9364666 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 349.5549612882 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000207 -0.000031 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953540700351E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002026 -0.000004972 0.000001606 2 6 -0.000005630 0.000004776 0.000000390 3 6 0.000004998 0.000014129 -0.000001697 4 6 0.000002296 -0.000006274 -0.000000602 5 6 -0.000006843 0.000004018 -0.000004992 6 6 -0.000000092 -0.000006545 0.000004107 7 6 -0.000000157 0.000000016 0.000000443 8 6 -0.000000726 -0.000000874 -0.000000277 9 1 -0.000000087 0.000000153 0.000000056 10 1 -0.000000098 0.000000015 -0.000000239 11 1 0.000002060 0.000001731 0.000000747 12 1 0.000000026 -0.000000060 -0.000000158 13 1 -0.000000189 -0.000000020 0.000000069 14 1 -0.000001277 0.000000231 0.000003466 15 1 0.000000008 0.000000081 0.000000150 16 1 0.000000188 0.000000015 -0.000000124 17 16 0.000007969 -0.000015765 -0.000008905 18 8 0.000002066 0.000009751 0.000000250 19 8 -0.000006536 -0.000000406 0.000005710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015765 RMS 0.000004384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016842 RMS 0.000004472 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06954 0.00194 0.01043 0.01092 0.01273 Eigenvalues --- 0.01678 0.01832 0.01932 0.01967 0.02095 Eigenvalues --- 0.02441 0.02916 0.04074 0.04354 0.04470 Eigenvalues --- 0.04663 0.06771 0.07786 0.08004 0.08535 Eigenvalues --- 0.08595 0.10172 0.10417 0.10676 0.10797 Eigenvalues --- 0.10902 0.13823 0.14737 0.14837 0.15810 Eigenvalues --- 0.17979 0.19897 0.25990 0.26330 0.26843 Eigenvalues --- 0.26900 0.27157 0.27924 0.27943 0.28040 Eigenvalues --- 0.28454 0.36805 0.37331 0.39138 0.45481 Eigenvalues --- 0.50317 0.56329 0.60998 0.72293 0.75655 Eigenvalues --- 0.77212 Eigenvectors required to have negative eigenvalues: R13 R18 D15 D23 D31 1 0.76373 -0.20142 0.19511 -0.18920 0.17341 D24 R8 D17 D5 R10 1 -0.16821 0.15491 0.15332 -0.15298 -0.14595 RFO step: Lambda0=1.446002762D-10 Lambda=-1.65020004D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013552 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R3 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.62150 0.00001 0.00000 0.00001 0.00001 2.62152 R7 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66454 0.00001 0.00000 0.00001 0.00001 2.66454 R9 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R10 2.63215 -0.00001 0.00000 -0.00001 -0.00001 2.63214 R11 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 3.62426 0.00000 0.00000 0.00001 0.00001 3.62427 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78080 -0.00001 0.00000 -0.00001 -0.00001 2.78078 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.01006 0.00001 0.00000 0.00002 0.00002 2.01007 A2 2.16631 -0.00001 0.00000 -0.00001 -0.00001 2.16630 A3 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10674 A4 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01143 A5 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A6 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A7 2.08800 -0.00001 0.00000 -0.00002 -0.00002 2.08798 A8 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A9 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A10 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A11 2.10314 0.00000 0.00000 0.00000 0.00000 2.10313 A12 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.08649 0.00000 0.00000 -0.00003 -0.00003 2.08646 A17 2.04579 0.00000 0.00000 0.00001 0.00001 2.04579 A18 1.63235 0.00001 0.00000 0.00001 0.00001 1.63236 A19 2.11133 0.00001 0.00000 0.00002 0.00002 2.11135 A20 1.67334 -0.00001 0.00000 0.00006 0.00006 1.67340 A21 1.66846 0.00000 0.00000 -0.00007 -0.00007 1.66839 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28109 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09584 D1 -0.01293 0.00000 0.00000 -0.00002 -0.00002 -0.01295 D2 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D3 3.11605 0.00000 0.00000 -0.00005 -0.00005 3.11600 D4 -0.00950 0.00000 0.00000 -0.00003 -0.00003 -0.00953 D5 0.51190 0.00000 0.00000 0.00007 0.00007 0.51196 D6 -2.92516 0.00000 0.00000 0.00008 0.00008 -2.92508 D7 -1.21233 0.00000 0.00000 0.00000 0.00000 -1.21233 D8 -2.61755 0.00000 0.00000 0.00009 0.00009 -2.61745 D9 0.22858 0.00000 0.00000 0.00010 0.00010 0.22869 D10 1.94141 0.00000 0.00000 0.00003 0.00003 1.94144 D11 3.13336 0.00000 0.00000 0.00000 0.00000 3.13337 D12 -0.00612 0.00000 0.00000 0.00001 0.00001 -0.00611 D13 -0.02151 0.00000 0.00000 -0.00003 -0.00003 -0.02154 D14 3.12219 0.00000 0.00000 -0.00002 -0.00002 3.12217 D15 -0.47623 0.00000 0.00000 -0.00001 -0.00001 -0.47624 D16 3.04030 0.00000 0.00000 0.00004 0.00004 3.04034 D17 2.64965 0.00000 0.00000 -0.00003 -0.00003 2.64963 D18 -0.11700 0.00000 0.00000 0.00003 0.00003 -0.11697 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13876 D20 -0.00749 0.00000 0.00000 -0.00002 -0.00002 -0.00751 D21 0.01985 0.00000 0.00000 0.00001 0.00001 0.01986 D22 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D23 0.49154 0.00000 0.00000 0.00001 0.00001 0.49155 D24 -2.77947 0.00000 0.00000 0.00002 0.00002 -2.77946 D25 -3.04089 0.00000 0.00000 -0.00005 -0.00005 -3.04094 D26 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02876 D27 0.02231 0.00000 0.00000 0.00003 0.00003 0.02234 D28 3.00284 0.00000 0.00000 0.00001 0.00001 3.00284 D29 -2.99132 0.00000 0.00000 0.00003 0.00003 -2.99129 D30 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D31 -0.53176 0.00000 0.00000 -0.00007 -0.00007 -0.53183 D32 2.91663 0.00000 0.00000 -0.00008 -0.00008 2.91655 D33 1.16883 0.00001 0.00000 -0.00003 -0.00003 1.16879 D34 2.77181 0.00000 0.00000 -0.00004 -0.00004 2.77177 D35 -0.06299 0.00000 0.00000 -0.00005 -0.00005 -0.06303 D36 -1.81079 0.00001 0.00000 0.00000 0.00000 -1.81079 D37 0.97725 0.00001 0.00000 0.00031 0.00031 0.97756 D38 -1.12064 0.00001 0.00000 0.00033 0.00033 -1.12031 D39 3.03330 0.00001 0.00000 0.00031 0.00031 3.03361 D40 -1.84506 0.00002 0.00000 0.00021 0.00021 -1.84484 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-8.178701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.34 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,18) 1.9179 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,13) 1.08 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1679 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1202 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2472 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3445 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6337 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.2525 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4431 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7077 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5008 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3792 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9561 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.4218 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.9611 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5472 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.215 -DE/DX = 0.0 ! ! A18 A(1,6,18) 93.5271 -DE/DX = 0.0 ! ! A19 A(5,6,11) 120.9702 -DE/DX = 0.0 ! ! A20 A(5,6,18) 95.8754 -DE/DX = 0.0 ! ! A21 A(11,6,18) 95.5959 -DE/DX = 0.0 ! ! A22 A(1,7,12) 123.5074 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.4155 -DE/DX = 0.0 ! ! A24 A(12,7,15) 113.077 -DE/DX = 0.0 ! ! A25 A(2,8,13) 123.2969 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6975 -DE/DX = 0.0 ! ! A29 A(6,18,17) 120.0818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7407 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8212 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.5362 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5443 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 29.3295 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -167.5994 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -69.4616 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -149.9743 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 13.0968 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 111.2347 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.5286 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.3506 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -1.2326 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 178.8883 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -27.2861 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 174.1962 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 151.8139 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) -6.7037 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -179.8373 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -0.4292 -DE/DX = 0.0 ! ! D21 D(3,2,8,13) 1.1371 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) -179.4548 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 28.1631 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -159.2521 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -174.2303 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -1.6455 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.2783 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 172.0499 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -171.3901 -DE/DX = 0.0 ! ! D30 D(9,4,5,10) -0.6185 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4675 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 167.1106 -DE/DX = 0.0 ! ! D33 D(4,5,6,18) 66.9688 -DE/DX = 0.0 ! ! D34 D(10,5,6,1) 158.8131 -DE/DX = 0.0 ! ! D35 D(10,5,6,11) -3.6088 -DE/DX = 0.0 ! ! D36 D(10,5,6,18) -103.7506 -DE/DX = 0.0 ! ! D37 D(1,6,18,17) 55.9926 -DE/DX = 0.0 ! ! D38 D(5,6,18,17) -64.2079 -DE/DX = 0.0 ! ! D39 D(11,6,18,17) 173.7955 -DE/DX = 0.0 ! ! D40 D(19,17,18,6) -105.714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413902 0.049497 -0.404364 2 6 0 -0.752783 0.822846 0.680045 3 6 0 0.257889 0.076634 1.461293 4 6 0 0.152285 -1.301431 1.580544 5 6 0 -0.476238 -2.044946 0.560604 6 6 0 -0.948199 -1.355495 -0.553852 7 6 0 -2.373316 0.540743 -1.200451 8 6 0 -1.049095 2.100690 0.960427 9 1 0 0.654476 -1.826693 2.393517 10 1 0 -0.452879 -3.129004 0.577338 11 1 0 -1.250566 -1.888234 -1.457516 12 1 0 -2.842064 -0.028091 -1.990671 13 1 0 -0.566608 2.662462 1.746617 14 1 0 0.822471 0.653031 2.194828 15 1 0 -2.756745 1.548763 -1.118889 16 1 0 -1.785289 2.677070 0.420664 17 16 0 1.628591 0.063846 -0.417957 18 8 0 0.778024 -0.838396 -1.210361 19 8 0 1.945607 1.442412 -0.600754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486973 0.000000 3 C 2.505254 1.479405 0.000000 4 C 2.866671 2.478427 1.387240 0.000000 5 C 2.489390 2.883570 2.418943 1.410012 0.000000 6 C 1.487692 2.511147 2.750718 2.402006 1.392875 7 C 1.339983 2.498394 3.771408 4.184041 3.658689 8 C 2.490609 1.341380 2.460869 3.660913 4.204084 9 H 3.953026 3.454913 2.156149 1.090423 2.164652 10 H 3.462683 3.964544 3.400394 2.170868 1.084439 11 H 2.211472 3.488110 3.828261 3.397372 2.167244 12 H 2.135893 3.495985 4.640769 4.831263 4.021671 13 H 3.488870 2.134578 2.729050 4.031976 4.855356 14 H 3.481582 2.191993 1.090440 2.155555 3.411219 15 H 2.135784 2.789082 4.232319 4.886000 4.575604 16 H 2.778982 2.138105 3.466952 4.574711 4.902105 17 S 3.042558 2.729951 2.326063 2.835043 3.136063 18 O 2.498504 2.945629 2.871507 2.897429 2.482992 19 O 3.642126 3.050511 2.994291 3.937351 4.401789 6 7 8 9 10 6 C 0.000000 7 C 2.458611 0.000000 8 C 3.774710 2.975969 0.000000 9 H 3.387857 5.262023 4.514448 0.000000 10 H 2.161080 4.507290 5.277493 2.494144 0.000000 11 H 1.091717 2.688230 4.668892 4.296909 2.513254 12 H 2.722715 1.080623 4.056529 5.889132 4.681724 13 H 4.645615 4.055995 1.080035 4.697025 5.909418 14 H 3.837276 4.664074 2.668749 2.493338 4.306574 15 H 3.467683 1.081561 2.746679 5.947027 5.483292 16 H 4.232255 2.745484 1.079602 5.488942 5.959057 17 S 2.944969 4.105483 3.635749 3.525255 3.939216 18 O 1.917873 3.439922 4.085206 3.738974 3.155610 19 O 4.025492 4.452610 3.440763 4.617329 5.295137 11 12 13 14 15 11 H 0.000000 12 H 2.505445 0.000000 13 H 5.607415 5.136546 0.000000 14 H 4.908678 5.604565 2.483595 0.000000 15 H 3.767784 1.803817 3.774672 4.959218 0.000000 16 H 4.965430 3.774813 1.800985 3.747640 2.141735 17 S 3.630543 4.740110 4.032007 2.797072 4.682677 18 O 2.297481 3.790846 4.775747 3.717747 4.266320 19 O 4.694972 5.197696 3.648273 3.114456 4.732007 16 17 18 19 16 H 0.000000 17 S 4.380274 0.000000 18 O 4.646430 1.471534 0.000000 19 O 4.060451 1.426308 2.633810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419717 0.003517 -0.389992 2 6 0 0.775770 -0.800603 0.682302 3 6 0 -0.270159 -0.097120 1.456760 4 6 0 -0.216706 1.283098 1.585508 5 6 0 0.395066 2.055789 0.577134 6 6 0 0.904218 1.391366 -0.536151 7 6 0 2.405192 -0.446968 -1.178316 8 6 0 1.115891 -2.068468 0.958231 9 1 0 -0.746734 1.784281 2.396007 10 1 0 0.331599 3.138125 0.600163 11 1 0 1.196575 1.940683 -1.433160 12 1 0 2.861242 0.143807 -1.959820 13 1 0 0.645897 -2.652664 1.735595 14 1 0 -0.821075 -0.698611 2.180472 15 1 0 2.824591 -1.440710 -1.098590 16 1 0 1.878657 -2.613890 0.423213 17 16 0 -1.619854 -0.122627 -0.437506 18 8 0 -0.794527 0.815379 -1.214932 19 8 0 -1.883851 -1.510710 -0.632149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954411 1.1016766 0.9364666 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09644 -0.29671 -0.24430 -0.34323 0.25809 2 1PX -0.03862 0.04825 -0.00091 -0.09981 0.08183 3 1PY 0.00442 -0.03580 0.00904 0.13131 0.13765 4 1PZ 0.01846 -0.03499 -0.02842 0.05444 -0.14815 5 2 C 1S 0.12208 -0.26234 -0.25376 -0.26368 -0.35629 6 1PX -0.03357 0.00491 -0.00989 -0.11111 0.06799 7 1PY 0.03009 -0.07158 -0.01763 0.11340 0.12596 8 1PZ -0.01255 0.01808 0.00649 0.07666 -0.13455 9 3 C 1S 0.13611 -0.25195 -0.18784 0.16745 -0.33900 10 1PX 0.00152 -0.06306 -0.05363 -0.03933 -0.04865 11 1PY 0.01137 -0.07121 -0.01113 0.16976 0.05830 12 1PZ -0.05514 0.04927 0.02276 0.03355 0.00312 13 4 C 1S 0.09748 -0.28305 -0.16292 0.39603 -0.11292 14 1PX 0.00428 -0.03993 -0.03122 0.01927 0.03167 15 1PY -0.03262 0.04341 0.03446 0.00729 0.12224 16 1PZ -0.03770 0.08730 0.03375 -0.06432 -0.04835 17 5 C 1S 0.07803 -0.28541 -0.14943 0.33857 0.18682 18 1PX -0.00907 0.00761 -0.01282 -0.05066 0.06062 19 1PY -0.04381 0.11363 0.05612 -0.06450 -0.01349 20 1PZ -0.00470 0.01952 -0.00360 0.05452 -0.11475 21 6 C 1S 0.08534 -0.30688 -0.16304 0.07352 0.37937 22 1PX -0.02478 0.03351 -0.03789 -0.08467 0.03942 23 1PY -0.03188 0.05138 0.02829 0.11768 -0.01503 24 1PZ 0.02667 -0.07936 -0.05412 0.10503 0.00062 25 7 C 1S 0.02796 -0.12918 -0.14400 -0.36939 0.27123 26 1PX -0.01888 0.05782 0.04949 0.08634 -0.05891 27 1PY 0.00559 -0.02882 -0.01941 -0.01335 0.08020 28 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 29 8 C 1S 0.04181 -0.10384 -0.14569 -0.28324 -0.36016 30 1PX -0.01340 0.01273 0.01487 -0.00354 0.05868 31 1PY 0.02798 -0.06515 -0.07022 -0.08495 -0.10816 32 1PZ -0.00764 0.01556 0.01751 0.04936 -0.00807 33 9 H 1S 0.02570 -0.08307 -0.04976 0.15432 -0.04953 34 10 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07648 35 11 H 1S 0.02076 -0.09667 -0.05225 0.00665 0.17539 36 12 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12841 37 13 H 1S 0.01454 -0.03217 -0.04943 -0.09147 -0.15500 38 14 H 1S 0.04511 -0.06919 -0.06749 0.04976 -0.16007 39 15 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 40 16 H 1S 0.01222 -0.03656 -0.05410 -0.13036 -0.11568 41 17 S 1S 0.61124 0.09343 0.11897 -0.00069 -0.01376 42 1PX 0.10418 -0.14130 0.14539 -0.02205 -0.02977 43 1PY -0.13467 -0.27097 0.30284 -0.02926 -0.03419 44 1PZ -0.12868 -0.01758 -0.14970 0.05174 -0.03985 45 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 46 1D+1 -0.02006 0.00940 -0.03637 0.00885 -0.00191 47 1D-1 -0.01504 0.02116 -0.04636 0.00978 0.00683 48 1D+2 -0.05947 -0.04307 0.01943 -0.00414 -0.00794 49 1D-2 0.05841 0.00227 0.02861 -0.00222 0.00451 50 18 O 1S 0.37401 -0.27270 0.59731 -0.10083 0.01967 51 1PX -0.09393 -0.01976 -0.13302 0.02327 0.05901 52 1PY -0.16053 0.01287 -0.12030 0.03724 0.02314 53 1PZ 0.11542 -0.08210 0.09271 0.00979 0.00276 54 19 O 1S 0.47371 0.42961 -0.33875 0.05216 0.09465 55 1PX 0.07199 0.01594 -0.00634 -0.00252 -0.00486 56 1PY 0.25712 0.15230 -0.07579 0.01190 0.02035 57 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.11451 -0.15043 -0.23552 -0.10150 0.18764 2 1PX 0.15807 0.17222 0.10653 0.04911 -0.04389 3 1PY -0.10562 -0.14111 0.17715 0.00788 0.17910 4 1PZ -0.11526 -0.08504 -0.21666 -0.03611 -0.06272 5 2 C 1S -0.14363 -0.12559 -0.21662 -0.03474 -0.20506 6 1PX -0.04411 0.13567 -0.14329 -0.08778 0.13445 7 1PY 0.15776 -0.24445 -0.14880 -0.02409 -0.07253 8 1PZ -0.02110 0.00195 0.22556 0.04798 -0.10414 9 3 C 1S 0.26474 -0.26039 0.27558 0.04580 -0.13656 10 1PX -0.06614 -0.04451 -0.12062 -0.06007 -0.12139 11 1PY 0.15826 0.10310 -0.05334 -0.10342 0.22556 12 1PZ 0.07080 0.06082 0.16307 -0.06814 0.08527 13 4 C 1S 0.29883 0.26219 -0.04299 -0.15154 0.21144 14 1PX -0.07647 0.01656 -0.08196 0.01038 -0.11088 15 1PY -0.13490 0.25072 -0.19087 -0.00722 -0.01520 16 1PZ 0.09302 -0.02097 0.09143 -0.08066 0.13661 17 5 C 1S -0.24215 0.32342 -0.10589 0.11442 -0.23693 18 1PX -0.09567 -0.09880 0.06963 0.05355 -0.02412 19 1PY -0.02689 0.08063 0.00923 0.05518 -0.13166 20 1PZ 0.19831 0.16183 -0.17872 -0.08839 0.07242 21 6 C 1S -0.33547 -0.18359 0.25069 0.03586 0.13539 22 1PX 0.05832 -0.05446 0.02306 0.03271 0.13164 23 1PY -0.12476 0.14170 0.12681 0.11892 -0.20572 24 1PZ -0.05987 0.06645 -0.16672 0.07624 -0.11321 25 7 C 1S 0.37684 0.25398 0.17506 0.10573 -0.22436 26 1PX -0.01631 0.06089 0.11028 0.06738 -0.15777 27 1PY 0.00807 -0.06979 0.04448 -0.01535 0.12665 28 1PZ 0.01199 -0.02089 -0.14254 -0.05517 0.09115 29 8 C 1S -0.31329 0.32634 0.18663 -0.00419 0.24493 30 1PX 0.01842 0.05537 -0.03906 -0.02798 0.09302 31 1PY -0.03381 -0.06702 -0.13311 -0.01889 -0.20264 32 1PZ 0.00026 -0.01789 0.10707 0.02074 0.00350 33 9 H 1S 0.15837 0.17144 -0.00712 -0.11079 0.18937 34 10 H 1S -0.11858 0.19701 -0.04710 0.08137 -0.18727 35 11 H 1S -0.14882 -0.07830 0.24036 0.01708 0.07500 36 12 H 1S 0.16670 0.11900 0.18435 0.08557 -0.14789 37 13 H 1S -0.13801 0.15017 0.18450 0.01921 0.16159 38 14 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06641 39 15 H 1S 0.16067 0.17272 0.08385 0.07089 -0.19840 40 16 H 1S -0.12192 0.20297 0.08704 -0.00998 0.20651 41 17 S 1S 0.04863 -0.00910 -0.07789 0.48627 0.16513 42 1PX 0.00663 -0.04608 -0.00325 0.00175 -0.02102 43 1PY 0.02471 0.02006 -0.01870 0.05944 0.01557 44 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00788 45 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00358 47 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05034 0.05066 0.13595 -0.46264 -0.15590 51 1PX -0.06765 -0.08122 0.09721 -0.18364 -0.01981 52 1PY -0.04200 0.00063 0.08555 -0.16083 -0.08156 53 1PZ -0.00738 -0.02127 -0.03069 0.16086 0.04601 54 19 O 1S -0.05658 0.04160 0.08320 -0.46898 -0.14909 55 1PX -0.00089 -0.01636 -0.00749 0.04845 0.00603 56 1PY 0.00396 0.00394 -0.03587 0.22337 0.09511 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.10192 0.05158 -0.19252 0.06062 0.01379 2 1PX 0.10622 0.03477 -0.17830 -0.09620 0.11207 3 1PY -0.05227 0.28938 0.06637 -0.07543 -0.03544 4 1PZ -0.09402 -0.14286 0.02798 -0.15027 -0.02897 5 2 C 1S 0.10776 -0.00370 0.20188 -0.07750 -0.01244 6 1PX 0.01855 -0.20460 -0.02361 -0.15944 0.02572 7 1PY -0.13196 0.01910 -0.13040 0.00006 0.02374 8 1PZ 0.03502 0.23203 0.02448 -0.13326 0.08840 9 3 C 1S 0.02497 -0.03181 -0.19432 0.00658 0.01793 10 1PX -0.08858 0.18960 0.13258 -0.20739 0.09515 11 1PY -0.22093 -0.18530 0.05549 -0.16330 0.04548 12 1PZ 0.17327 -0.10062 -0.16691 -0.14020 0.00418 13 4 C 1S 0.02568 -0.00258 0.16631 -0.06194 0.01403 14 1PX -0.13841 0.17874 -0.07019 -0.10982 0.13504 15 1PY 0.20493 0.20119 0.15764 0.16875 -0.05286 16 1PZ 0.27298 -0.11692 0.09407 -0.12448 -0.11954 17 5 C 1S 0.05134 0.05333 -0.17611 0.04406 0.02458 18 1PX -0.00532 -0.04692 -0.10268 -0.22718 -0.02615 19 1PY 0.37517 -0.04623 -0.13175 0.11029 -0.09777 20 1PZ 0.05531 0.27915 0.07073 0.06421 0.05878 21 6 C 1S 0.01776 -0.08535 0.12944 -0.10502 -0.04553 22 1PX 0.14268 0.14198 -0.02165 -0.21250 -0.05815 23 1PY 0.10335 -0.26808 -0.00710 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1PY 0.22120 0.01633 -0.22168 -0.05162 0.07817 44 1PZ 0.22382 0.05496 -0.19168 0.01757 -0.04101 45 1D 0 -0.02785 -0.01572 0.01900 0.00639 0.01884 46 1D+1 0.00692 0.00166 -0.01652 -0.00018 0.00072 47 1D-1 -0.03851 -0.01424 0.04613 0.00330 -0.00693 48 1D+2 -0.01762 -0.01374 0.01093 -0.00042 0.02013 49 1D-2 0.04271 0.02792 -0.04996 -0.00846 0.00590 50 18 O 1S -0.03169 0.06163 -0.01910 0.03926 -0.03518 51 1PX -0.14938 -0.02179 0.22493 0.03981 -0.08636 52 1PY 0.22480 0.11545 -0.27635 -0.01796 -0.03498 53 1PZ 0.30942 0.03268 -0.14430 -0.08264 -0.03474 54 19 O 1S 0.15563 -0.02203 -0.11522 -0.02898 0.04478 55 1PX -0.18863 -0.15496 0.36814 0.03622 -0.13907 56 1PY -0.18136 0.07418 0.10701 0.03687 -0.07083 57 1PZ 0.18301 0.09336 -0.19439 0.02581 -0.06809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.03451 -0.04450 -0.04348 0.04803 0.01399 2 1PX 0.22937 0.12086 0.19124 0.06813 -0.01515 3 1PY 0.12757 -0.22682 0.13702 -0.01651 0.26741 4 1PZ 0.12676 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612407 Mulliken charges: 1 1 C -0.021843 2 C 0.069548 3 C -0.345788 4 C -0.005683 5 C -0.339746 6 C 0.122720 7 C -0.319876 8 C -0.358010 9 H 0.136608 10 H 0.166721 11 H 0.143174 12 H 0.156598 13 H 0.161015 14 H 0.167759 15 H 0.161127 16 H 0.158952 17 S 1.169952 18 O -0.610822 19 O -0.612407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021843 2 C 0.069548 3 C -0.178029 4 C 0.130925 5 C -0.173025 6 C 0.265893 7 C -0.002151 8 C -0.038043 17 S 1.169952 18 O -0.610822 19 O -0.612407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6164 Y= 1.0774 Z= 1.4843 Tot= 1.9349 N-N= 3.495549612882D+02 E-N=-6.274437213510D+02 KE=-3.453928701548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927396 2 O -1.107201 -1.027392 3 O -1.071307 -0.931029 4 O -1.014353 -1.021956 5 O -0.990059 -1.003305 6 O -0.899026 -0.909160 7 O -0.848100 -0.862475 8 O -0.772124 -0.773506 9 O -0.748552 -0.638211 10 O -0.716587 -0.719271 11 O -0.633577 -0.629358 12 O -0.607321 -0.580559 13 O -0.601202 -0.604275 14 O -0.586705 -0.497762 15 O -0.546545 -0.405677 16 O -0.539330 -0.464963 17 O -0.525065 -0.511751 18 O -0.518669 -0.434586 19 O -0.510343 -0.528879 20 O -0.490993 -0.485150 21 O -0.471888 -0.380360 22 O -0.454004 -0.435138 23 O -0.443487 -0.394762 24 O -0.433309 -0.382291 25 O -0.426184 -0.355289 26 O -0.402674 -0.386094 27 O -0.369118 -0.361201 28 O -0.350108 -0.281338 29 O -0.307682 -0.336509 30 V -0.030768 -0.281985 31 V -0.015050 -0.177754 32 V 0.022353 -0.140783 33 V 0.028392 -0.245052 34 V 0.044692 -0.247386 35 V 0.084179 -0.212015 36 V 0.101585 -0.068009 37 V 0.133935 -0.221186 38 V 0.138732 -0.224531 39 V 0.152072 -0.239698 40 V 0.166335 -0.180798 41 V 0.173053 -0.214221 42 V 0.188412 -0.249068 43 V 0.195936 -0.212916 44 V 0.208028 -0.210054 45 V 0.209867 -0.234029 46 V 0.211690 -0.217198 47 V 0.214688 -0.225428 48 V 0.219737 -0.241870 49 V 0.222778 -0.243505 50 V 0.227004 -0.244663 51 V 0.228413 -0.232251 52 V 0.238941 -0.253142 53 V 0.275044 -0.067951 54 V 0.285029 -0.126673 55 V 0.290427 -0.107167 56 V 0.297710 -0.108781 57 V 0.326591 -0.045364 Total kinetic energy from orbitals=-3.453928701548D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.4139020636, 0.0494965663,-0.4043640293|C,-0.7527834376,0.822846267,0.6800445718|C, 0.2578887797,0.0766337052,1.4612929743|C,0.1522847469,-1.3014308173,1. 5805437999|C,-0.4762383015,-2.0449459051,0.5606035208|C,-0.9481985896, -1.3554947834,-0.5538516938|C,-2.3733161059,0.5407434362,-1.2004512842 |C,-1.0490946288,2.1006899945,0.9604266027|H,0.6544757751,-1.826693499 5,2.3935169129|H,-0.4528789711,-3.1290040725,0.5773382582|H,-1.2505656 259,-1.8882339635,-1.4575159861|H,-2.8420643721,-0.0280913438,-1.99067 13988|H,-0.5666080801,2.662461937,1.7466167697|H,0.8224706298,0.653031 0623,2.1948280119|H,-2.7567454983,1.5487631676,-1.1188888225|H,-1.7852 88857,2.6770703278,0.420663908|S,1.6285912738,0.0638464701,-0.41795671 38|O,0.7780235883,-0.8383961124,-1.2103606085|O,1.9456067379,1.4424115 637,-0.6007537932||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMS D=3.287e-009|RMSF=4.384e-006|Dipole=-0.2644079,-0.4181743,0.5785333|PG =C01 [X(C8H8O2S1)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:03:56 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4139020636,0.0494965663,-0.4043640293 C,0,-0.7527834376,0.822846267,0.6800445718 C,0,0.2578887797,0.0766337052,1.4612929743 C,0,0.1522847469,-1.3014308173,1.5805437999 C,0,-0.4762383015,-2.0449459051,0.5606035208 C,0,-0.9481985896,-1.3554947834,-0.5538516938 C,0,-2.3733161059,0.5407434362,-1.2004512842 C,0,-1.0490946288,2.1006899945,0.9604266027 H,0,0.6544757751,-1.8266934995,2.3935169129 H,0,-0.4528789711,-3.1290040725,0.5773382582 H,0,-1.2505656259,-1.8882339635,-1.4575159861 H,0,-2.8420643721,-0.0280913438,-1.9906713988 H,0,-0.5666080801,2.662461937,1.7466167697 H,0,0.8224706298,0.6530310623,2.1948280119 H,0,-2.7567454983,1.5487631676,-1.1188888225 H,0,-1.785288857,2.6770703278,0.420663908 S,0,1.6285912738,0.0638464701,-0.4179567138 O,0,0.7780235883,-0.8383961124,-1.2103606085 O,0,1.9456067379,1.4424115637,-0.6007537932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4877 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.34 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.9179 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.08 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1679 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.1202 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2472 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3445 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4018 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6337 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.2525 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.4431 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7077 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.5008 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.3792 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.9561 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.4218 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.9611 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5472 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.215 calculate D2E/DX2 analytically ! ! A18 A(1,6,18) 93.5271 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 120.9702 calculate D2E/DX2 analytically ! ! A20 A(5,6,18) 95.8754 calculate D2E/DX2 analytically ! ! A21 A(11,6,18) 95.5959 calculate D2E/DX2 analytically ! ! A22 A(1,7,12) 123.5074 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(12,7,15) 113.077 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6975 calculate D2E/DX2 analytically ! ! A29 A(6,18,17) 120.0818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8212 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.5362 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5443 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 29.3295 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -167.5994 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -69.4616 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -149.9743 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) 13.0968 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 111.2347 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.5286 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -0.3506 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -1.2326 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 178.8883 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -27.2861 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) 174.1962 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 151.8139 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) -6.7037 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -179.8373 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -0.4292 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,13) 1.1371 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) -179.4548 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 28.1631 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -159.2521 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -174.2303 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -1.6455 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.2783 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 172.0499 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -171.3901 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,10) -0.6185 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4675 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 167.1106 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,18) 66.9688 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,1) 158.8131 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,11) -3.6088 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,18) -103.7506 calculate D2E/DX2 analytically ! ! D37 D(1,6,18,17) 55.9926 calculate D2E/DX2 analytically ! ! D38 D(5,6,18,17) -64.2079 calculate D2E/DX2 analytically ! ! D39 D(11,6,18,17) 173.7955 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,6) -105.714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413902 0.049497 -0.404364 2 6 0 -0.752783 0.822846 0.680045 3 6 0 0.257889 0.076634 1.461293 4 6 0 0.152285 -1.301431 1.580544 5 6 0 -0.476238 -2.044946 0.560604 6 6 0 -0.948199 -1.355495 -0.553852 7 6 0 -2.373316 0.540743 -1.200451 8 6 0 -1.049095 2.100690 0.960427 9 1 0 0.654476 -1.826693 2.393517 10 1 0 -0.452879 -3.129004 0.577338 11 1 0 -1.250566 -1.888234 -1.457516 12 1 0 -2.842064 -0.028091 -1.990671 13 1 0 -0.566608 2.662462 1.746617 14 1 0 0.822471 0.653031 2.194828 15 1 0 -2.756745 1.548763 -1.118889 16 1 0 -1.785289 2.677070 0.420664 17 16 0 1.628591 0.063846 -0.417957 18 8 0 0.778024 -0.838396 -1.210361 19 8 0 1.945607 1.442412 -0.600754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486973 0.000000 3 C 2.505254 1.479405 0.000000 4 C 2.866671 2.478427 1.387240 0.000000 5 C 2.489390 2.883570 2.418943 1.410012 0.000000 6 C 1.487692 2.511147 2.750718 2.402006 1.392875 7 C 1.339983 2.498394 3.771408 4.184041 3.658689 8 C 2.490609 1.341380 2.460869 3.660913 4.204084 9 H 3.953026 3.454913 2.156149 1.090423 2.164652 10 H 3.462683 3.964544 3.400394 2.170868 1.084439 11 H 2.211472 3.488110 3.828261 3.397372 2.167244 12 H 2.135893 3.495985 4.640769 4.831263 4.021671 13 H 3.488870 2.134578 2.729050 4.031976 4.855356 14 H 3.481582 2.191993 1.090440 2.155555 3.411219 15 H 2.135784 2.789082 4.232319 4.886000 4.575604 16 H 2.778982 2.138105 3.466952 4.574711 4.902105 17 S 3.042558 2.729951 2.326063 2.835043 3.136063 18 O 2.498504 2.945629 2.871507 2.897429 2.482992 19 O 3.642126 3.050511 2.994291 3.937351 4.401789 6 7 8 9 10 6 C 0.000000 7 C 2.458611 0.000000 8 C 3.774710 2.975969 0.000000 9 H 3.387857 5.262023 4.514448 0.000000 10 H 2.161080 4.507290 5.277493 2.494144 0.000000 11 H 1.091717 2.688230 4.668892 4.296909 2.513254 12 H 2.722715 1.080623 4.056529 5.889132 4.681724 13 H 4.645615 4.055995 1.080035 4.697025 5.909418 14 H 3.837276 4.664074 2.668749 2.493338 4.306574 15 H 3.467683 1.081561 2.746679 5.947027 5.483292 16 H 4.232255 2.745484 1.079602 5.488942 5.959057 17 S 2.944969 4.105483 3.635749 3.525255 3.939216 18 O 1.917873 3.439922 4.085206 3.738974 3.155610 19 O 4.025492 4.452610 3.440763 4.617329 5.295137 11 12 13 14 15 11 H 0.000000 12 H 2.505445 0.000000 13 H 5.607415 5.136546 0.000000 14 H 4.908678 5.604565 2.483595 0.000000 15 H 3.767784 1.803817 3.774672 4.959218 0.000000 16 H 4.965430 3.774813 1.800985 3.747640 2.141735 17 S 3.630543 4.740110 4.032007 2.797072 4.682677 18 O 2.297481 3.790846 4.775747 3.717747 4.266320 19 O 4.694972 5.197696 3.648273 3.114456 4.732007 16 17 18 19 16 H 0.000000 17 S 4.380274 0.000000 18 O 4.646430 1.471534 0.000000 19 O 4.060451 1.426308 2.633810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419717 0.003517 -0.389992 2 6 0 0.775770 -0.800603 0.682302 3 6 0 -0.270159 -0.097120 1.456760 4 6 0 -0.216706 1.283098 1.585508 5 6 0 0.395066 2.055789 0.577134 6 6 0 0.904218 1.391366 -0.536151 7 6 0 2.405192 -0.446968 -1.178316 8 6 0 1.115891 -2.068468 0.958231 9 1 0 -0.746734 1.784281 2.396007 10 1 0 0.331599 3.138125 0.600163 11 1 0 1.196575 1.940683 -1.433160 12 1 0 2.861242 0.143807 -1.959820 13 1 0 0.645897 -2.652664 1.735595 14 1 0 -0.821075 -0.698611 2.180472 15 1 0 2.824591 -1.440710 -1.098590 16 1 0 1.878657 -2.613890 0.423213 17 16 0 -1.619854 -0.122627 -0.437506 18 8 0 -0.794527 0.815379 -1.214932 19 8 0 -1.883851 -1.510710 -0.632149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954411 1.1016766 0.9364666 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.682875419573 0.006645340153 -0.736977288342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.465992645369 -1.512921275059 1.289363754657 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.510526200675 -0.183530589250 2.752877038893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.409515627091 2.424703360657 2.996175227192 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.746566391534 3.884878769390 1.090625991172 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.708724452434 2.629300369727 -1.013179351746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 4.545154775110 -0.844647361824 -2.226693734032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 2.108728110817 -3.908837738767 1.810793363318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.411122608572 3.371801559458 4.527796303973 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.626632120222 5.930195921221 1.134142849855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 2.261198643577 3.667360319606 -2.708279117822 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 5.406963763329 0.271755739364 -3.703523202099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.220567875924 -5.012808955345 3.279799922592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.551607511904 -1.320183982094 4.120495395488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.337703077484 -2.722547518436 -2.076034748672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.550146805622 -4.939535323130 0.799757479261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.061079693197 -0.231731512317 -0.826765906963 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.501438558783 1.540843612366 -2.295888118707 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.559962300836 -2.854828464084 -1.194588178523 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5549612882 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953540700459E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09644 -0.29671 -0.24430 -0.34323 0.25809 2 1PX -0.03862 0.04825 -0.00091 -0.09981 0.08183 3 1PY 0.00442 -0.03580 0.00904 0.13131 0.13765 4 1PZ 0.01846 -0.03499 -0.02842 0.05444 -0.14815 5 2 C 1S 0.12208 -0.26234 -0.25376 -0.26368 -0.35629 6 1PX -0.03357 0.00491 -0.00989 -0.11111 0.06799 7 1PY 0.03009 -0.07158 -0.01763 0.11340 0.12596 8 1PZ -0.01255 0.01808 0.00649 0.07666 -0.13455 9 3 C 1S 0.13611 -0.25195 -0.18784 0.16745 -0.33900 10 1PX 0.00152 -0.06306 -0.05363 -0.03933 -0.04865 11 1PY 0.01137 -0.07121 -0.01113 0.16976 0.05830 12 1PZ -0.05514 0.04927 0.02276 0.03355 0.00312 13 4 C 1S 0.09748 -0.28305 -0.16292 0.39603 -0.11292 14 1PX 0.00428 -0.03993 -0.03122 0.01927 0.03167 15 1PY -0.03262 0.04341 0.03446 0.00729 0.12224 16 1PZ -0.03770 0.08730 0.03375 -0.06432 -0.04835 17 5 C 1S 0.07803 -0.28541 -0.14943 0.33857 0.18682 18 1PX -0.00907 0.00761 -0.01282 -0.05066 0.06062 19 1PY -0.04381 0.11363 0.05612 -0.06450 -0.01349 20 1PZ -0.00470 0.01952 -0.00360 0.05452 -0.11475 21 6 C 1S 0.08534 -0.30688 -0.16304 0.07352 0.37937 22 1PX -0.02478 0.03351 -0.03789 -0.08467 0.03942 23 1PY -0.03188 0.05138 0.02829 0.11768 -0.01503 24 1PZ 0.02667 -0.07936 -0.05412 0.10503 0.00062 25 7 C 1S 0.02796 -0.12918 -0.14400 -0.36939 0.27123 26 1PX -0.01888 0.05782 0.04949 0.08634 -0.05891 27 1PY 0.00559 -0.02882 -0.01941 -0.01335 0.08020 28 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 29 8 C 1S 0.04181 -0.10384 -0.14569 -0.28324 -0.36016 30 1PX -0.01340 0.01273 0.01487 -0.00354 0.05868 31 1PY 0.02798 -0.06515 -0.07022 -0.08495 -0.10816 32 1PZ -0.00764 0.01556 0.01751 0.04936 -0.00807 33 9 H 1S 0.02570 -0.08307 -0.04976 0.15432 -0.04953 34 10 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07648 35 11 H 1S 0.02076 -0.09667 -0.05225 0.00665 0.17539 36 12 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12841 37 13 H 1S 0.01454 -0.03217 -0.04943 -0.09147 -0.15500 38 14 H 1S 0.04511 -0.06919 -0.06749 0.04976 -0.16007 39 15 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 40 16 H 1S 0.01222 -0.03656 -0.05410 -0.13036 -0.11568 41 17 S 1S 0.61124 0.09343 0.11897 -0.00069 -0.01376 42 1PX 0.10418 -0.14130 0.14539 -0.02205 -0.02977 43 1PY -0.13467 -0.27097 0.30284 -0.02926 -0.03419 44 1PZ -0.12868 -0.01758 -0.14970 0.05174 -0.03985 45 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 46 1D+1 -0.02006 0.00940 -0.03637 0.00885 -0.00191 47 1D-1 -0.01504 0.02116 -0.04636 0.00978 0.00683 48 1D+2 -0.05947 -0.04307 0.01943 -0.00414 -0.00794 49 1D-2 0.05841 0.00227 0.02861 -0.00222 0.00451 50 18 O 1S 0.37401 -0.27270 0.59731 -0.10083 0.01967 51 1PX -0.09393 -0.01976 -0.13302 0.02327 0.05901 52 1PY -0.16053 0.01287 -0.12030 0.03724 0.02314 53 1PZ 0.11542 -0.08210 0.09271 0.00979 0.00276 54 19 O 1S 0.47371 0.42961 -0.33875 0.05216 0.09465 55 1PX 0.07199 0.01594 -0.00634 -0.00252 -0.00486 56 1PY 0.25712 0.15230 -0.07579 0.01190 0.02035 57 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.11451 -0.15043 -0.23552 -0.10150 0.18764 2 1PX 0.15807 0.17222 0.10653 0.04911 -0.04389 3 1PY -0.10562 -0.14111 0.17715 0.00788 0.17910 4 1PZ -0.11526 -0.08504 -0.21666 -0.03611 -0.06272 5 2 C 1S -0.14363 -0.12559 -0.21662 -0.03474 -0.20506 6 1PX -0.04411 0.13567 -0.14329 -0.08778 0.13445 7 1PY 0.15776 -0.24445 -0.14880 -0.02409 -0.07253 8 1PZ -0.02110 0.00195 0.22556 0.04798 -0.10414 9 3 C 1S 0.26474 -0.26039 0.27558 0.04580 -0.13656 10 1PX -0.06614 -0.04451 -0.12062 -0.06007 -0.12139 11 1PY 0.15826 0.10310 -0.05334 -0.10342 0.22556 12 1PZ 0.07080 0.06082 0.16307 -0.06814 0.08527 13 4 C 1S 0.29883 0.26219 -0.04299 -0.15154 0.21144 14 1PX -0.07647 0.01656 -0.08196 0.01038 -0.11088 15 1PY -0.13490 0.25072 -0.19087 -0.00722 -0.01520 16 1PZ 0.09302 -0.02097 0.09143 -0.08066 0.13661 17 5 C 1S -0.24215 0.32342 -0.10589 0.11442 -0.23693 18 1PX -0.09567 -0.09880 0.06963 0.05355 -0.02412 19 1PY -0.02689 0.08063 0.00923 0.05518 -0.13166 20 1PZ 0.19831 0.16183 -0.17872 -0.08839 0.07242 21 6 C 1S -0.33547 -0.18359 0.25069 0.03586 0.13539 22 1PX 0.05832 -0.05446 0.02306 0.03271 0.13164 23 1PY -0.12476 0.14170 0.12681 0.11892 -0.20572 24 1PZ -0.05987 0.06645 -0.16672 0.07624 -0.11321 25 7 C 1S 0.37684 0.25398 0.17506 0.10573 -0.22436 26 1PX -0.01631 0.06089 0.11028 0.06738 -0.15777 27 1PY 0.00807 -0.06979 0.04448 -0.01535 0.12665 28 1PZ 0.01199 -0.02089 -0.14254 -0.05517 0.09115 29 8 C 1S -0.31329 0.32634 0.18663 -0.00419 0.24493 30 1PX 0.01842 0.05537 -0.03906 -0.02798 0.09302 31 1PY -0.03381 -0.06702 -0.13311 -0.01889 -0.20264 32 1PZ 0.00026 -0.01789 0.10707 0.02074 0.00350 33 9 H 1S 0.15837 0.17144 -0.00712 -0.11079 0.18937 34 10 H 1S -0.11858 0.19701 -0.04710 0.08137 -0.18727 35 11 H 1S -0.14882 -0.07830 0.24036 0.01708 0.07500 36 12 H 1S 0.16670 0.11900 0.18435 0.08557 -0.14789 37 13 H 1S -0.13801 0.15017 0.18450 0.01921 0.16159 38 14 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06641 39 15 H 1S 0.16067 0.17272 0.08385 0.07089 -0.19840 40 16 H 1S -0.12192 0.20297 0.08704 -0.00998 0.20651 41 17 S 1S 0.04863 -0.00910 -0.07789 0.48627 0.16513 42 1PX 0.00663 -0.04608 -0.00325 0.00175 -0.02102 43 1PY 0.02471 0.02006 -0.01870 0.05944 0.01557 44 1PZ 0.02892 -0.06763 0.04456 0.06962 -0.00788 45 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00358 47 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05034 0.05066 0.13595 -0.46264 -0.15590 51 1PX -0.06765 -0.08122 0.09721 -0.18364 -0.01981 52 1PY -0.04200 0.00063 0.08555 -0.16083 -0.08156 53 1PZ -0.00738 -0.02127 -0.03069 0.16086 0.04601 54 19 O 1S -0.05658 0.04160 0.08320 -0.46898 -0.14909 55 1PX -0.00089 -0.01636 -0.00749 0.04845 0.00603 56 1PY 0.00396 0.00394 -0.03587 0.22337 0.09511 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.10192 0.05158 -0.19252 0.06062 0.01379 2 1PX 0.10622 0.03477 -0.17830 -0.09620 0.11207 3 1PY -0.05227 0.28938 0.06637 -0.07543 -0.03544 4 1PZ -0.09402 -0.14286 0.02798 -0.15027 -0.02897 5 2 C 1S 0.10776 -0.00370 0.20188 -0.07750 -0.01244 6 1PX 0.01855 -0.20460 -0.02361 -0.15944 0.02572 7 1PY -0.13196 0.01910 -0.13040 0.00006 0.02374 8 1PZ 0.03502 0.23203 0.02448 -0.13326 0.08840 9 3 C 1S 0.02497 -0.03181 -0.19432 0.00658 0.01793 10 1PX -0.08858 0.18960 0.13258 -0.20739 0.09515 11 1PY -0.22093 -0.18530 0.05549 -0.16330 0.04548 12 1PZ 0.17327 -0.10062 -0.16691 -0.14020 0.00418 13 4 C 1S 0.02568 -0.00258 0.16631 -0.06194 0.01403 14 1PX -0.13841 0.17874 -0.07019 -0.10982 0.13504 15 1PY 0.20493 0.20119 0.15764 0.16875 -0.05286 16 1PZ 0.27298 -0.11692 0.09407 -0.12448 -0.11954 17 5 C 1S 0.05134 0.05333 -0.17611 0.04406 0.02458 18 1PX -0.00532 -0.04692 -0.10268 -0.22718 -0.02615 19 1PY 0.37517 -0.04623 -0.13175 0.11029 -0.09777 20 1PZ 0.05531 0.27915 0.07073 0.06421 0.05878 21 6 C 1S 0.01776 -0.08535 0.12944 -0.10502 -0.04553 22 1PX 0.14268 0.14198 -0.02165 -0.21250 -0.05815 23 1PY 0.10335 -0.26808 -0.00710 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1PY 0.22120 0.01633 -0.22168 -0.05162 0.07817 44 1PZ 0.22382 0.05496 -0.19168 0.01757 -0.04101 45 1D 0 -0.02785 -0.01572 0.01900 0.00639 0.01884 46 1D+1 0.00692 0.00166 -0.01652 -0.00018 0.00072 47 1D-1 -0.03851 -0.01424 0.04613 0.00330 -0.00693 48 1D+2 -0.01762 -0.01374 0.01093 -0.00042 0.02013 49 1D-2 0.04271 0.02792 -0.04996 -0.00846 0.00590 50 18 O 1S -0.03169 0.06163 -0.01910 0.03926 -0.03518 51 1PX -0.14938 -0.02179 0.22493 0.03981 -0.08636 52 1PY 0.22480 0.11545 -0.27635 -0.01796 -0.03498 53 1PZ 0.30942 0.03268 -0.14430 -0.08264 -0.03474 54 19 O 1S 0.15563 -0.02203 -0.11522 -0.02898 0.04478 55 1PX -0.18863 -0.15496 0.36814 0.03622 -0.13907 56 1PY -0.18136 0.07418 0.10701 0.03687 -0.07083 57 1PZ 0.18301 0.09336 -0.19439 0.02581 -0.06809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.03451 -0.04450 -0.04348 0.04803 0.01399 2 1PX 0.22937 0.12086 0.19124 0.06813 -0.01515 3 1PY 0.12757 -0.22682 0.13702 -0.01651 0.26741 4 1PZ 0.12676 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612407 Mulliken charges: 1 1 C -0.021843 2 C 0.069548 3 C -0.345788 4 C -0.005683 5 C -0.339746 6 C 0.122720 7 C -0.319876 8 C -0.358010 9 H 0.136608 10 H 0.166721 11 H 0.143174 12 H 0.156598 13 H 0.161015 14 H 0.167759 15 H 0.161127 16 H 0.158952 17 S 1.169952 18 O -0.610822 19 O -0.612407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021843 2 C 0.069548 3 C -0.178029 4 C 0.130925 5 C -0.173025 6 C 0.265893 7 C -0.002151 8 C -0.038043 17 S 1.169952 18 O -0.610822 19 O -0.612407 APT charges: 1 1 C -0.021275 2 C 0.124512 3 C -0.604783 4 C 0.315983 5 C -0.749181 6 C 0.317441 7 C -0.384217 8 C -0.441872 9 H 0.156114 10 H 0.217127 11 H 0.142622 12 H 0.211956 13 H 0.213618 14 H 0.180115 15 H 0.162700 16 H 0.158400 17 S 1.197285 18 O -0.518474 19 O -0.678067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021275 2 C 0.124512 3 C -0.424668 4 C 0.472097 5 C -0.532054 6 C 0.460064 7 C -0.009562 8 C -0.069854 17 S 1.197285 18 O -0.518474 19 O -0.678067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6164 Y= 1.0774 Z= 1.4843 Tot= 1.9349 N-N= 3.495549612882D+02 E-N=-6.274437213490D+02 KE=-3.453928701595D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927396 2 O -1.107201 -1.027392 3 O -1.071307 -0.931029 4 O -1.014353 -1.021956 5 O -0.990059 -1.003305 6 O -0.899026 -0.909160 7 O -0.848100 -0.862475 8 O -0.772124 -0.773506 9 O -0.748552 -0.638211 10 O -0.716587 -0.719271 11 O -0.633577 -0.629358 12 O -0.607321 -0.580559 13 O -0.601202 -0.604275 14 O -0.586705 -0.497762 15 O -0.546545 -0.405677 16 O -0.539330 -0.464963 17 O -0.525065 -0.511751 18 O -0.518669 -0.434586 19 O -0.510343 -0.528879 20 O -0.490993 -0.485150 21 O -0.471888 -0.380360 22 O -0.454004 -0.435138 23 O -0.443487 -0.394762 24 O -0.433309 -0.382291 25 O -0.426184 -0.355289 26 O -0.402674 -0.386094 27 O -0.369118 -0.361201 28 O -0.350108 -0.281338 29 O -0.307682 -0.336509 30 V -0.030768 -0.281985 31 V -0.015050 -0.177754 32 V 0.022353 -0.140783 33 V 0.028392 -0.245052 34 V 0.044692 -0.247386 35 V 0.084179 -0.212015 36 V 0.101585 -0.068009 37 V 0.133935 -0.221186 38 V 0.138732 -0.224531 39 V 0.152072 -0.239698 40 V 0.166335 -0.180798 41 V 0.173053 -0.214221 42 V 0.188412 -0.249068 43 V 0.195936 -0.212916 44 V 0.208028 -0.210054 45 V 0.209867 -0.234029 46 V 0.211690 -0.217198 47 V 0.214688 -0.225428 48 V 0.219737 -0.241870 49 V 0.222778 -0.243505 50 V 0.227004 -0.244663 51 V 0.228413 -0.232251 52 V 0.238941 -0.253142 53 V 0.275044 -0.067951 54 V 0.285029 -0.126673 55 V 0.290427 -0.107167 56 V 0.297710 -0.108781 57 V 0.326591 -0.045364 Total kinetic energy from orbitals=-3.453928701595D+01 Exact polarizability: 93.853 11.214 130.081 -19.082 -6.220 92.209 Approx polarizability: 69.757 17.928 123.295 -17.784 -5.506 75.221 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 --- -482.7931 -1.3515 -1.0222 -0.0541 0.0530 0.4650 Low frequencies --- 2.0858 53.3951 97.6099 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9027368 14.0278524 46.6092237 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 -- -482.7931 53.3951 97.6099 Red. masses -- 9.3135 4.0845 6.4759 Frc consts -- 1.2790 0.0069 0.0364 IR Inten -- 36.8227 0.2385 1.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 3 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 5 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 6 6 0.45 0.19 0.24 -0.02 0.00 -0.06 0.02 -0.01 0.03 7 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 8 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 9 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 11 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 12 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 13 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 14 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 15 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 16 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6721 181.2127 222.1825 Red. masses -- 6.8151 10.3089 5.5528 Frc consts -- 0.0864 0.1995 0.1615 IR Inten -- 5.2148 0.3188 14.9210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 2 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 3 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 4 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 5 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 6 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 7 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 8 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 9 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 10 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 12 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 13 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 14 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 15 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 16 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 17 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 19 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8136 296.5673 327.8709 Red. masses -- 4.6259 11.4291 3.0695 Frc consts -- 0.1742 0.5923 0.1944 IR Inten -- 13.8951 40.5695 16.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 2 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 3 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 4 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 5 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 6 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 7 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 8 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 9 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 12 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 13 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 14 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 15 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 16 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 335.0107 401.4639 427.4594 Red. masses -- 7.2830 2.5835 3.0200 Frc consts -- 0.4816 0.2453 0.3251 IR Inten -- 72.0977 0.0325 2.6773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 2 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 3 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 4 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 5 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 6 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 7 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 8 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 9 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 12 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 13 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 14 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 15 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 16 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3162 490.9750 550.0976 Red. masses -- 2.7441 3.6162 3.3718 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1834 3.2471 3.2674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 2 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 3 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 4 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 5 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 6 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 7 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 8 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 9 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 12 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 13 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 14 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 15 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 16 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8162 603.7315 720.9581 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4519 5.3330 5.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 0.06 0.07 0.24 0.09 0.20 2 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 3 6 0.06 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 4 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 5 6 0.02 0.02 0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 6 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 7 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 8 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 9 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 10 1 0.13 0.02 0.04 0.03 -0.05 0.02 0.10 0.05 0.05 11 1 -0.08 -0.02 -0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 12 1 0.24 0.09 0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 13 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 0.30 0.17 0.30 14 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 15 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 16 1 0.43 0.19 0.42 -0.21 -0.07 -0.19 -0.03 0.02 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3091 823.6072 840.7435 Red. masses -- 1.4030 5.1095 2.8434 Frc consts -- 0.5020 2.0421 1.1842 IR Inten -- 112.2720 0.7733 1.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 2 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 3 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 4 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 5 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 6 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 7 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 8 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 9 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 12 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 13 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 14 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 15 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 16 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1119 916.8010 947.1505 Red. masses -- 2.6356 1.4186 1.5576 Frc consts -- 1.1381 0.7025 0.8233 IR Inten -- 6.6241 2.7861 7.9025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 2 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 3 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 4 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 5 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 6 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 7 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 8 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 9 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 10 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 12 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 13 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 14 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 15 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 16 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8989 980.5238 989.3795 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4792 2.6639 47.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 2 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 3 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 4 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 5 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 6 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 7 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 8 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 9 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 12 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 13 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 14 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 15 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 16 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5603 1039.6139 1138.6252 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0389 102.9274 7.8813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 2 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 7 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 8 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 9 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 12 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 13 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 14 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 15 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1846 1168.0635 1182.6699 Red. masses -- 1.4810 9.6149 1.0942 Frc consts -- 1.1464 7.7291 0.9017 IR Inten -- 31.9802 180.9642 7.8226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 2 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 3 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 4 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 5 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 6 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 7 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 8 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 9 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 10 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 12 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 13 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 14 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 15 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 16 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9610 1305.8671 1328.8563 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6712 15.7663 19.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.06 0.02 0.04 -0.04 0.02 -0.08 0.02 2 6 -0.08 0.00 0.08 0.03 0.02 -0.04 0.06 -0.03 -0.05 3 6 0.03 0.01 -0.02 -0.05 0.05 0.05 -0.02 -0.03 0.02 4 6 0.01 0.02 -0.01 0.02 0.04 -0.02 -0.02 0.01 0.03 5 6 0.00 0.02 -0.01 0.02 0.01 -0.05 0.01 0.04 -0.01 6 6 0.01 0.02 -0.04 0.02 -0.09 0.00 0.01 0.01 -0.04 7 6 0.01 0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 8 6 0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 0.02 9 1 0.02 0.04 -0.02 -0.13 -0.39 0.15 -0.02 0.01 0.03 10 1 -0.02 0.02 0.02 -0.19 -0.01 0.40 -0.02 0.03 0.02 11 1 -0.25 0.55 0.21 -0.07 0.14 0.10 -0.06 0.16 0.04 12 1 0.11 -0.11 -0.05 -0.24 0.30 0.09 -0.25 0.34 0.09 13 1 -0.08 0.13 0.02 0.24 -0.31 -0.09 -0.25 0.32 0.11 14 1 0.30 -0.56 -0.27 0.05 -0.17 -0.06 -0.09 0.11 0.08 15 1 -0.07 -0.02 0.08 -0.19 -0.07 0.23 -0.32 -0.12 0.40 16 1 -0.01 -0.08 0.06 -0.06 -0.26 0.19 0.10 0.41 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5228 1371.1368 1433.9809 Red. masses -- 1.3759 2.4257 4.2648 Frc consts -- 1.4655 2.6868 5.1670 IR Inten -- 4.7604 26.3519 10.1669 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 2 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 3 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 4 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 5 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 6 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 7 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 8 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 9 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 10 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 12 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 13 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 14 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 15 1 -0.28 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 16 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2243 1600.3854 1761.1567 Red. masses -- 9.7044 8.6317 9.9170 Frc consts -- 12.7147 13.0256 18.1229 IR Inten -- 233.3041 50.8325 3.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 2 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 3 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 4 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 5 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 6 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 7 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 8 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 9 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 10 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 11 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 12 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 13 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 14 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 15 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 16 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6369 2723.0419 2728.1406 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6698 37.0236 40.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 8 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 12 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 13 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 14 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 15 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 16 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1134 2743.3554 2753.0398 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1843 23.7618 127.2301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 4 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 9 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 1 -0.26 -0.48 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 12 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 14 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 15 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0396 2779.5122 2788.2656 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3826 220.5274 122.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 9 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 12 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 13 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 14 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 15 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 16 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.148041638.176911927.18167 X 0.99026 -0.11585 -0.07725 Y 0.11434 0.99316 -0.02377 Z 0.07948 0.01470 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29544 1.10168 0.93647 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.03 260.72 319.67 (Kelvin) 363.74 426.69 471.73 482.01 577.62 615.02 655.10 706.40 791.47 858.68 868.63 1037.30 1121.25 1184.99 1209.64 1231.75 1319.07 1362.74 1366.69 1410.75 1423.49 1479.87 1495.77 1638.23 1649.10 1680.58 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.18 2145.54 2302.59 2533.91 2543.23 3917.85 3925.18 3936.65 3947.07 3961.01 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115970D-43 -43.935654 -101.165583 Total V=0 0.276618D+17 16.441881 37.858830 Vib (Bot) 0.180445D-57 -57.743655 -132.959680 Vib (Bot) 1 0.387025D+01 0.587739 1.353320 Vib (Bot) 2 0.210349D+01 0.322940 0.743598 Vib (Bot) 3 0.138378D+01 0.141067 0.324818 Vib (Bot) 4 0.110791D+01 0.044503 0.102471 Vib (Bot) 5 0.889458D+00 -0.050875 -0.117143 Vib (Bot) 6 0.770965D+00 -0.112965 -0.260113 Vib (Bot) 7 0.642493D+00 -0.192131 -0.442399 Vib (Bot) 8 0.570622D+00 -0.243651 -0.561028 Vib (Bot) 9 0.556005D+00 -0.254922 -0.586979 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813080 Vib (Bot) 11 0.408421D+00 -0.388892 -0.895456 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980819 Vib (Bot) 13 0.337420D+00 -0.471829 -1.086426 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382251 Vib (Bot) 16 0.246378D+00 -0.608397 -1.400887 Vib (V=0) 0.430408D+03 2.633880 6.064733 Vib (V=0) 1 0.440242D+01 0.643691 1.482154 Vib (V=0) 2 0.266210D+01 0.425224 0.979115 Vib (V=0) 3 0.197134D+01 0.294762 0.678714 Vib (V=0) 4 0.171551D+01 0.234392 0.539708 Vib (V=0) 5 0.152036D+01 0.181947 0.418948 Vib (V=0) 6 0.141891D+01 0.151953 0.349886 Vib (V=0) 7 0.131412D+01 0.118636 0.273170 Vib (V=0) 8 0.125869D+01 0.099919 0.230071 Vib (V=0) 9 0.124776D+01 0.096130 0.221348 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059036 0.135934 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002026 -0.000004972 0.000001606 2 6 -0.000005630 0.000004775 0.000000390 3 6 0.000004996 0.000014129 -0.000001696 4 6 0.000002297 -0.000006274 -0.000000603 5 6 -0.000006842 0.000004018 -0.000004993 6 6 -0.000000093 -0.000006545 0.000004108 7 6 -0.000000157 0.000000016 0.000000443 8 6 -0.000000725 -0.000000874 -0.000000277 9 1 -0.000000087 0.000000153 0.000000056 10 1 -0.000000098 0.000000015 -0.000000239 11 1 0.000002060 0.000001731 0.000000747 12 1 0.000000026 -0.000000060 -0.000000158 13 1 -0.000000189 -0.000000020 0.000000069 14 1 -0.000001277 0.000000231 0.000003466 15 1 0.000000008 0.000000081 0.000000150 16 1 0.000000188 0.000000015 -0.000000124 17 16 0.000007970 -0.000015763 -0.000008905 18 8 0.000002066 0.000009750 0.000000251 19 8 -0.000006537 -0.000000407 0.000005709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015763 RMS 0.000004384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016842 RMS 0.000004471 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05444 0.07219 0.07903 0.08497 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22368 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27600 0.27924 0.28068 Eigenvalues --- 0.28530 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50193 0.53859 0.62493 0.75610 0.76644 Eigenvalues --- 0.81654 Eigenvectors required to have negative eigenvalues: R13 R18 D15 D23 R8 1 0.76463 -0.23249 0.18915 -0.18348 0.16935 D24 R10 R6 D31 D17 1 -0.16462 -0.16225 -0.15557 0.15020 0.14114 Angle between quadratic step and forces= 55.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010090 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R3 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.62150 0.00001 0.00000 0.00002 0.00002 2.62153 R7 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66454 0.00001 0.00000 0.00000 0.00000 2.66454 R9 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R10 2.63215 -0.00001 0.00000 -0.00001 -0.00001 2.63214 R11 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 3.62426 0.00000 0.00000 -0.00001 -0.00001 3.62425 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78080 -0.00001 0.00000 -0.00001 -0.00001 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.01006 0.00001 0.00000 0.00001 0.00001 2.01007 A2 2.16631 -0.00001 0.00000 -0.00001 -0.00001 2.16630 A3 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A4 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A5 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A6 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A7 2.08800 -0.00001 0.00000 -0.00002 -0.00002 2.08798 A8 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A9 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A10 2.08929 0.00000 0.00000 0.00000 0.00000 2.08930 A11 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A12 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.08649 0.00000 0.00000 -0.00002 -0.00002 2.08647 A17 2.04579 0.00000 0.00000 0.00001 0.00001 2.04579 A18 1.63235 0.00001 0.00000 0.00000 0.00000 1.63235 A19 2.11133 0.00001 0.00000 0.00002 0.00002 2.11134 A20 1.67334 -0.00001 0.00000 0.00005 0.00005 1.67340 A21 1.66846 0.00000 0.00000 -0.00006 -0.00006 1.66841 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A29 2.09582 0.00000 0.00000 0.00000 0.00000 2.09583 D1 -0.01293 0.00000 0.00000 -0.00001 -0.00001 -0.01294 D2 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D3 3.11605 0.00000 0.00000 -0.00003 -0.00003 3.11602 D4 -0.00950 0.00000 0.00000 -0.00002 -0.00002 -0.00952 D5 0.51190 0.00000 0.00000 0.00005 0.00005 0.51195 D6 -2.92516 0.00000 0.00000 0.00006 0.00006 -2.92510 D7 -1.21233 0.00000 0.00000 0.00000 0.00000 -1.21234 D8 -2.61755 0.00000 0.00000 0.00007 0.00007 -2.61748 D9 0.22858 0.00000 0.00000 0.00007 0.00007 0.22865 D10 1.94141 0.00000 0.00000 0.00001 0.00001 1.94142 D11 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D12 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D13 -0.02151 0.00000 0.00000 -0.00002 -0.00002 -0.02153 D14 3.12219 0.00000 0.00000 -0.00001 -0.00001 3.12218 D15 -0.47623 0.00000 0.00000 -0.00002 -0.00002 -0.47625 D16 3.04030 0.00000 0.00000 0.00006 0.00006 3.04035 D17 2.64965 0.00000 0.00000 -0.00002 -0.00002 2.64963 D18 -0.11700 0.00000 0.00000 0.00005 0.00005 -0.11695 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D21 0.01985 0.00000 0.00000 0.00001 0.00001 0.01985 D22 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D23 0.49154 0.00000 0.00000 0.00002 0.00002 0.49156 D24 -2.77947 0.00000 0.00000 0.00003 0.00003 -2.77944 D25 -3.04089 0.00000 0.00000 -0.00006 -0.00006 -3.04095 D26 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D27 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D28 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D29 -2.99132 0.00000 0.00000 0.00001 0.00001 -2.99131 D30 -0.01080 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D31 -0.53176 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D32 2.91663 0.00000 0.00000 -0.00006 -0.00006 2.91657 D33 1.16883 0.00001 0.00000 -0.00003 -0.00003 1.16880 D34 2.77181 0.00000 0.00000 -0.00004 -0.00004 2.77177 D35 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06303 D36 -1.81079 0.00001 0.00000 -0.00001 -0.00001 -1.81080 D37 0.97725 0.00001 0.00000 0.00025 0.00025 0.97750 D38 -1.12064 0.00001 0.00000 0.00027 0.00027 -1.12037 D39 3.03330 0.00001 0.00000 0.00025 0.00025 3.03355 D40 -1.84506 0.00002 0.00000 0.00011 0.00011 -1.84495 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-6.041164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.34 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,18) 1.9179 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,13) 1.08 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1679 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.1202 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2472 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3445 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6337 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.2525 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4431 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7077 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5008 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3792 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9561 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.4218 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.9611 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5472 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.215 -DE/DX = 0.0 ! ! A18 A(1,6,18) 93.5271 -DE/DX = 0.0 ! ! A19 A(5,6,11) 120.9702 -DE/DX = 0.0 ! ! A20 A(5,6,18) 95.8754 -DE/DX = 0.0 ! ! A21 A(11,6,18) 95.5959 -DE/DX = 0.0 ! ! A22 A(1,7,12) 123.5074 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.4155 -DE/DX = 0.0 ! ! A24 A(12,7,15) 113.077 -DE/DX = 0.0 ! ! A25 A(2,8,13) 123.2969 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6975 -DE/DX = 0.0 ! ! A29 A(6,18,17) 120.0818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7407 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8212 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.5362 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5443 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 29.3295 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -167.5994 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -69.4616 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -149.9743 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 13.0968 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 111.2347 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.5286 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.3506 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -1.2326 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 178.8883 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -27.2861 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 174.1962 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 151.8139 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) -6.7037 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -179.8373 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -0.4292 -DE/DX = 0.0 ! ! D21 D(3,2,8,13) 1.1371 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) -179.4548 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 28.1631 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -159.2521 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -174.2303 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -1.6455 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.2783 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 172.0499 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -171.3901 -DE/DX = 0.0 ! ! D30 D(9,4,5,10) -0.6185 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4675 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 167.1106 -DE/DX = 0.0 ! ! D33 D(4,5,6,18) 66.9688 -DE/DX = 0.0 ! ! D34 D(10,5,6,1) 158.8131 -DE/DX = 0.0 ! ! D35 D(10,5,6,11) -3.6088 -DE/DX = 0.0 ! ! D36 D(10,5,6,18) -103.7506 -DE/DX = 0.0 ! ! D37 D(1,6,18,17) 55.9926 -DE/DX = 0.0 ! ! D38 D(5,6,18,17) -64.2079 -DE/DX = 0.0 ! ! D39 D(11,6,18,17) 173.7955 -DE/DX = 0.0 ! ! D40 D(19,17,18,6) -105.714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.4139020636,0.0494965663,-0.4043640293|C,-0 .7527834376,0.822846267,0.6800445718|C,0.2578887797,0.0766337052,1.461 2929743|C,0.1522847469,-1.3014308173,1.5805437999|C,-0.4762383015,-2.0 449459051,0.5606035208|C,-0.9481985896,-1.3554947834,-0.5538516938|C,- 2.3733161059,0.5407434362,-1.2004512842|C,-1.0490946288,2.1006899945,0 .9604266027|H,0.6544757751,-1.8266934995,2.3935169129|H,-0.4528789711, -3.1290040725,0.5773382582|H,-1.2505656259,-1.8882339635,-1.4575159861 |H,-2.8420643721,-0.0280913438,-1.9906713988|H,-0.5666080801,2.6624619 37,1.7466167697|H,0.8224706298,0.6530310623,2.1948280119|H,-2.75674549 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:04:01 2017.