Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7552. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \endo\tsoptafterfreeze_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 S -1.49718 -0.28249 0. O -0.75401 0.91752 -0.40989 O -2.86482 -0.37732 0.41344 C 0.61229 1.65886 0.84031 C 1.46323 0.46347 0.60221 C 0.9343 -0.81548 1.14805 C -0.34575 -0.7042 1.88325 C -0.69374 0.49808 2.48733 C -0.21039 1.71411 1.95346 H 0.83049 2.55154 0.25213 H -0.77601 -1.63948 2.25145 H -1.43972 0.52165 3.28426 H -0.59751 2.66028 2.32024 C 2.62884 0.57407 -0.05001 H 3.00071 1.50647 -0.45088 H 3.29472 -0.25873 -0.22865 C 1.5575 -1.99428 1.00531 H 2.49525 -2.11602 0.48456 H 1.17882 -2.9204 1.41024 Add virtual bond connecting atoms C4 and O2 Dist= 3.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4698 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4319 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.9948 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4865 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.3853 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4878 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.3403 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4804 calculate D2E/DX2 analytically ! ! R10 R(6,17) 1.341 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3898 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4133 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0795 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.1354 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 118.3558 calculate D2E/DX2 analytically ! ! A3 A(2,4,5) 89.59 calculate D2E/DX2 analytically ! ! A4 A(2,4,9) 96.4118 calculate D2E/DX2 analytically ! ! A5 A(2,4,10) 95.9221 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 120.0489 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 117.2005 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 121.2868 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 115.4046 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.626 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 123.9646 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.1512 calculate D2E/DX2 analytically ! ! A13 A(5,6,17) 123.4626 calculate D2E/DX2 analytically ! ! A14 A(7,6,17) 121.3848 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 119.8286 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 116.3096 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 119.6762 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6375 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 120.464 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 119.3944 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.1868 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.1836 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.0064 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 123.4267 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 123.5377 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0355 calculate D2E/DX2 analytically ! ! A27 A(6,17,18) 123.6532 calculate D2E/DX2 analytically ! ! A28 A(6,17,19) 123.4529 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.8901 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 107.188 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,5) 68.7436 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,9) -51.4617 calculate D2E/DX2 analytically ! ! D4 D(1,2,4,10) -173.9449 calculate D2E/DX2 analytically ! ! D5 D(2,4,5,6) -68.5739 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,14) 112.1903 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 28.5998 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,14) -150.6359 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -165.0236 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,14) 15.7406 calculate D2E/DX2 analytically ! ! D11 D(2,4,9,8) 65.0115 calculate D2E/DX2 analytically ! ! D12 D(2,4,9,13) -105.9374 calculate D2E/DX2 analytically ! ! D13 D(5,4,9,8) -28.2384 calculate D2E/DX2 analytically ! ! D14 D(5,4,9,13) 160.8127 calculate D2E/DX2 analytically ! ! D15 D(10,4,9,8) 165.9518 calculate D2E/DX2 analytically ! ! D16 D(10,4,9,13) -4.9971 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -1.6614 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,17) 178.7622 calculate D2E/DX2 analytically ! ! D19 D(14,5,6,7) 177.5457 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,17) -2.0307 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,15) -1.4017 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,16) 178.5204 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,15) 179.4306 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,16) -0.6472 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -25.8682 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,11) 177.1833 calculate D2E/DX2 analytically ! ! D27 D(17,6,7,8) 153.7179 calculate D2E/DX2 analytically ! ! D28 D(17,6,7,11) -3.2306 calculate D2E/DX2 analytically ! ! D29 D(5,6,17,18) 0.1006 calculate D2E/DX2 analytically ! ! D30 D(5,6,17,19) 179.3378 calculate D2E/DX2 analytically ! ! D31 D(7,6,17,18) -179.4502 calculate D2E/DX2 analytically ! ! D32 D(7,6,17,19) -0.2131 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 28.1812 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -160.0114 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) -175.6464 calculate D2E/DX2 analytically ! ! D36 D(11,7,8,12) -3.839 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -0.5582 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 170.5009 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -172.4538 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -1.3947 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 16 0 -1.497175 -0.282486 0.000000 2 8 0 -0.754009 0.917518 -0.409893 3 8 0 -2.864820 -0.377321 0.413442 4 6 0 0.612289 1.658858 0.840311 5 6 0 1.463234 0.463469 0.602212 6 6 0 0.934305 -0.815480 1.148053 7 6 0 -0.345754 -0.704203 1.883247 8 6 0 -0.693744 0.498083 2.487331 9 6 0 -0.210387 1.714105 1.953458 10 1 0 0.830488 2.551543 0.252134 11 1 0 -0.776012 -1.639482 2.251450 12 1 0 -1.439722 0.521648 3.284257 13 1 0 -0.597510 2.660282 2.320236 14 6 0 2.628843 0.574073 -0.050012 15 1 0 3.000710 1.506469 -0.450876 16 1 0 3.294717 -0.258728 -0.228649 17 6 0 1.557501 -1.994283 1.005307 18 1 0 2.495252 -2.116022 0.484561 19 1 0 1.178823 -2.920401 1.410240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469802 0.000000 3 O 1.431915 2.609600 0.000000 4 C 2.987437 1.994835 4.051978 0.000000 5 C 3.111773 2.479251 4.413005 1.486524 0.000000 6 C 2.741205 2.877652 3.894225 2.514110 1.487756 7 C 2.247273 2.838158 2.934770 2.754926 2.505383 8 C 2.727931 2.928048 3.127446 2.401207 2.864861 9 C 3.075418 2.552548 3.713721 1.385260 2.488165 10 H 3.676045 2.370432 4.718004 1.091077 2.209745 11 H 2.725902 3.690729 3.055232 3.846783 3.486633 12 H 3.381756 3.778050 3.328758 3.387753 3.952708 13 H 3.853930 3.242734 4.243064 2.157925 3.467601 14 C 4.214287 3.419233 5.594665 2.456812 1.340251 15 H 4.861545 3.800850 6.220945 2.719364 2.135574 16 H 4.797403 4.220022 6.194049 3.466299 2.136874 17 C 3.643067 3.977996 4.745713 3.777048 2.492372 18 H 4.419969 4.534326 5.635469 4.233418 2.780769 19 H 4.013519 4.666728 4.879745 4.649236 3.490612 6 7 8 9 10 6 C 0.000000 7 C 1.480353 0.000000 8 C 2.483879 1.389786 0.000000 9 C 2.890986 2.423111 1.413281 0.000000 10 H 3.485727 3.826742 3.396482 2.163152 0.000000 11 H 2.195825 1.093363 2.152113 3.413983 4.913532 12 H 3.462266 2.159237 1.091847 2.168927 4.297452 13 H 3.975096 3.402073 2.170780 1.086113 2.515561 14 C 2.497534 3.770903 4.181324 3.657156 2.689937 15 H 3.495433 4.640477 4.826893 4.016849 2.509236 16 H 2.788696 4.232208 4.884376 4.575961 3.768448 17 C 1.341017 2.461192 3.671020 4.216226 4.664799 18 H 2.137332 3.467113 4.584139 4.914063 4.961010 19 H 2.135234 2.731228 4.043843 4.868638 5.603991 11 12 13 14 15 11 H 0.000000 12 H 2.485495 0.000000 13 H 4.304017 2.492471 0.000000 14 C 4.667932 5.260544 4.514388 0.000000 15 H 5.609207 5.885450 4.685887 1.080897 0.000000 16 H 4.962681 5.946798 5.492437 1.081137 1.803260 17 C 2.669090 4.528451 5.295100 2.976227 4.056918 18 H 3.748354 5.502692 5.978960 2.745947 3.775311 19 H 2.483902 4.713430 5.926844 4.055397 5.136166 16 17 18 19 16 H 0.000000 17 C 2.748221 0.000000 18 H 2.144144 1.079525 0.000000 19 H 3.774582 1.079381 1.799137 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.392164 0.378791 -0.779218 2 8 0 0.648998 -0.821213 -1.189111 3 8 0 2.759809 0.473626 -0.365776 4 6 0 -0.717300 -1.562553 0.061093 5 6 0 -1.568245 -0.367164 -0.177006 6 6 0 -1.039316 0.911785 0.368835 7 6 0 0.240743 0.800508 1.104029 8 6 0 0.588733 -0.401778 1.708113 9 6 0 0.105376 -1.617800 1.174240 10 1 0 -0.935499 -2.455238 -0.527084 11 1 0 0.671001 1.735787 1.472232 12 1 0 1.334711 -0.425343 2.505039 13 1 0 0.492499 -2.563977 1.541018 14 6 0 -2.733854 -0.477768 -0.829230 15 1 0 -3.105721 -1.410164 -1.230094 16 1 0 -3.399728 0.355033 -1.007867 17 6 0 -1.662512 2.090588 0.226089 18 1 0 -2.600263 2.212327 -0.294657 19 1 0 -1.283834 3.016706 0.631022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5648059 0.9440866 0.8585585 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.630808758100 0.715811346064 -1.472508682237 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 1.226428609742 -1.551867611266 -2.247094196024 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 5.215283250138 0.895023595579 -0.691216530405 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -1.355500387301 -2.952797254251 0.115448974214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -2.963553454121 -0.693839466601 -0.334492928300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.964022567433 1.723023909058 0.696997073800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.454938382337 1.512740921280 2.086312388341 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 1.112544242353 -0.759250333878 3.227865709599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 0.199131951694 -3.057198910784 2.218991949857 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.767836692969 -4.639727438626 -0.996044473448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 1.268008119785 3.280162111677 2.782115219648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 2.522238364746 -0.803781691090 4.733837597775 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 45 - 45 0.930688451041 -4.845214293723 2.912101921425 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 C14 Shell 14 SP 6 bf 46 - 49 -5.166235236349 -0.902850796913 -1.567017665595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.868961975323 -2.664823903807 -2.324540842128 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 51 - 51 -6.424554779020 0.670914981370 -1.904592672796 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 C17 Shell 17 SP 6 bf 52 - 55 -3.141692396345 3.950638711009 0.427246227236 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 H18 Shell 18 S 6 bf 56 - 56 -4.913784973567 4.180692031536 -0.556821097560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.426094732350 5.700748117598 1.192458699403 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8434337247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672606376986E-02 A.U. after 22 cycles NFock= 21 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.40D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=5.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.42D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.90D-07 Max=7.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.42D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.27D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.16D-09 Max=5.20D-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 -- -1.16960 -1.10846 -1.06769 -1.01994 -0.99646 Alpha occ. eigenvalues -- -0.90383 -0.85248 -0.77574 -0.74757 -0.72012 Alpha occ. eigenvalues -- -0.63758 -0.61292 -0.60389 -0.58549 -0.54525 Alpha occ. eigenvalues -- -0.54325 -0.52999 -0.52026 -0.51591 -0.49508 Alpha occ. eigenvalues -- -0.47177 -0.45798 -0.44292 -0.43743 -0.42550 Alpha occ. eigenvalues -- -0.40677 -0.37791 -0.34882 -0.31532 Alpha virt. eigenvalues -- -0.03566 -0.01209 0.01712 0.02351 0.04718 Alpha virt. eigenvalues -- 0.07885 0.09755 0.12969 0.13312 0.14674 Alpha virt. eigenvalues -- 0.16102 0.16753 0.18300 0.19199 0.20117 Alpha virt. eigenvalues -- 0.20637 0.20800 0.20993 0.21427 0.21813 Alpha virt. eigenvalues -- 0.22055 0.22406 0.23243 0.27252 0.28226 Alpha virt. eigenvalues -- 0.28840 0.29323 0.32474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16960 -1.10846 -1.06769 -1.01994 -0.99646 1 1 S 1S 0.60739 0.13162 0.09243 -0.04631 -0.01732 2 1PX 0.11546 0.25800 -0.28686 -0.00420 0.05517 3 1PY -0.16824 0.05345 -0.24285 0.01612 -0.02424 4 1PZ 0.05818 0.01736 -0.15510 0.04604 -0.03063 5 1D 0 -0.04371 -0.01594 -0.01014 0.00863 -0.00771 6 1D+1 0.04170 0.02680 -0.00181 -0.00794 0.00763 7 1D-1 0.02306 0.00084 0.02556 -0.00673 -0.00377 8 1D+2 0.03666 0.03993 -0.05871 -0.00216 0.00690 9 1D-2 0.04939 -0.00130 0.04314 -0.00719 0.00392 10 2 O 1S 0.38362 -0.15898 0.62911 -0.07622 0.03915 11 1PX 0.12157 0.04749 0.10345 -0.01903 -0.03102 12 1PY 0.16645 -0.01998 0.17240 -0.03639 -0.02881 13 1PZ 0.09184 -0.05078 0.04097 0.02130 0.02054 14 3 O 1S 0.44485 0.39982 -0.41180 -0.03326 0.07932 15 1PX -0.24662 -0.14375 0.10888 0.01175 -0.01057 16 1PY -0.04448 -0.00791 -0.02205 0.00232 -0.00737 17 1PZ -0.06736 -0.05475 0.02016 0.01600 -0.01532 18 4 C 1S 0.09622 -0.31276 -0.12439 0.10801 0.37341 19 1PX 0.02709 -0.01348 0.02729 0.12616 -0.04941 20 1PY 0.04069 -0.09027 -0.02409 -0.04453 0.01264 21 1PZ 0.01950 -0.04857 -0.04284 0.11584 -0.00270 22 5 C 1S 0.08534 -0.33893 -0.17877 -0.32031 0.29205 23 1PX 0.03899 -0.05797 0.00761 0.13500 -0.07242 24 1PY 0.00506 -0.00454 -0.01083 -0.09288 -0.18975 25 1PZ 0.01609 -0.03438 -0.01985 0.06714 -0.07228 26 6 C 1S 0.10717 -0.32243 -0.18301 -0.29540 -0.33067 27 1PX 0.03895 -0.02082 0.00849 0.14099 -0.06239 28 1PY -0.02874 0.06612 0.01306 -0.06503 -0.17857 29 1PZ 0.00358 -0.00084 -0.01019 0.08219 -0.06790 30 7 C 1S 0.16222 -0.26966 -0.15734 0.13820 -0.34780 31 1PX 0.01442 0.06913 0.02645 0.09196 0.05621 32 1PY -0.05204 0.08517 0.02858 -0.13544 -0.03537 33 1PZ -0.03801 0.01793 -0.00804 0.08410 0.01014 34 8 C 1S 0.14417 -0.27149 -0.15132 0.38424 -0.13186 35 1PX -0.01342 0.06963 0.03008 -0.02546 -0.00080 36 1PY 0.01665 -0.00018 -0.01170 -0.04508 -0.13191 37 1PZ -0.06100 0.08269 0.03000 -0.05370 0.00733 38 9 C 1S 0.11013 -0.27891 -0.12796 0.35284 0.16772 39 1PX 0.00166 0.03689 0.01865 0.02809 -0.07873 40 1PY 0.05203 -0.09426 -0.04189 0.08658 -0.04720 41 1PZ -0.02418 0.05588 0.00555 0.00695 -0.09631 42 10 H 1S 0.02359 -0.09803 -0.03940 0.02178 0.17207 43 11 H 1S 0.05298 -0.07590 -0.06045 0.03558 -0.16238 44 12 H 1S 0.04262 -0.07534 -0.05014 0.14660 -0.05615 45 13 H 1S 0.02848 -0.07785 -0.03833 0.13036 0.06744 46 14 C 1S 0.02107 -0.15523 -0.11078 -0.34703 0.30627 47 1PX 0.01724 -0.07972 -0.04265 -0.08906 0.08993 48 1PY 0.00211 -0.00865 -0.00791 -0.04145 -0.04655 49 1PZ 0.00865 -0.04524 -0.02957 -0.05394 0.04067 50 15 H 1S 0.00612 -0.05160 -0.03744 -0.11937 0.14007 51 16 H 1S 0.00652 -0.05358 -0.04215 -0.15108 0.08978 52 17 C 1S 0.03124 -0.14300 -0.10883 -0.31493 -0.33403 53 1PX 0.01573 -0.03718 -0.02086 -0.02092 -0.08574 54 1PY -0.02091 0.07887 0.04871 0.10436 0.07285 55 1PZ 0.00275 -0.00671 -0.00714 0.01014 -0.03545 56 18 H 1S 0.00831 -0.05063 -0.04079 -0.14045 -0.10302 57 19 H 1S 0.01115 -0.04565 -0.03755 -0.10519 -0.14707 6 7 8 9 10 O O O O O Eigenvalues -- -0.90383 -0.85248 -0.77574 -0.74757 -0.72012 1 1 S 1S 0.03357 -0.03624 0.00233 0.47441 0.20752 2 1PX -0.03831 0.04015 0.00958 -0.07717 -0.00775 3 1PY 0.00904 -0.05192 -0.02451 0.04876 0.00532 4 1PZ 0.03226 -0.05279 -0.05124 0.01201 -0.00089 5 1D 0 0.00936 -0.00317 -0.00595 0.00756 0.00343 6 1D+1 -0.00459 0.00775 0.00451 -0.00888 0.00166 7 1D-1 0.00367 0.00399 0.00100 0.00144 -0.00428 8 1D+2 -0.00655 -0.00851 0.00255 -0.01136 -0.00035 9 1D-2 -0.00135 0.00489 0.00444 -0.00321 0.00163 10 2 O 1S -0.04080 0.05754 -0.05379 -0.46429 -0.19769 11 1PX 0.02974 0.07001 0.04123 0.15147 0.02429 12 1PY 0.04116 0.00382 0.06142 0.23697 0.10409 13 1PZ -0.02538 -0.03557 -0.02064 0.06971 0.04034 14 3 O 1S -0.07853 0.01117 0.01512 -0.45409 -0.21474 15 1PX -0.00336 0.01212 0.00749 -0.21880 -0.12143 16 1PY 0.00311 -0.01359 -0.00970 -0.00351 -0.01162 17 1PZ 0.01529 -0.01172 -0.02091 -0.05376 -0.03089 18 4 C 1S -0.33072 -0.19953 -0.26104 -0.02823 0.12065 19 1PX -0.10185 0.09798 0.01302 0.04861 -0.18566 20 1PY 0.07893 -0.08455 0.18858 -0.06848 0.11575 21 1PZ -0.09317 0.09081 0.08521 0.13444 -0.13234 22 5 C 1S 0.11676 -0.14988 0.23961 -0.08549 0.18841 23 1PX -0.18500 -0.21854 0.08163 -0.05264 0.07941 24 1PY 0.01574 0.05818 0.27578 0.03874 -0.16057 25 1PZ -0.10218 -0.09358 0.11268 -0.00714 -0.00222 26 6 C 1S -0.13775 -0.13246 0.22761 0.01680 -0.20195 27 1PX 0.08991 -0.18927 -0.13351 0.07569 -0.15439 28 1PY -0.14738 0.18741 -0.25617 0.01920 -0.01490 29 1PZ 0.03191 -0.05618 -0.11943 -0.00337 -0.10285 30 7 C 1S 0.27829 -0.24363 -0.27289 0.00848 -0.14126 31 1PX 0.11106 0.08440 -0.12344 -0.00562 0.19292 32 1PY -0.09691 -0.06745 -0.14657 0.06881 -0.14706 33 1PZ 0.10109 0.09170 -0.08914 -0.15147 0.10566 34 8 C 1S 0.28436 0.28403 0.06940 -0.16118 0.19411 35 1PX 0.04374 0.05305 -0.03258 -0.02832 0.11139 36 1PY 0.18486 -0.22345 -0.21730 -0.07737 0.07907 37 1PZ 0.01853 0.06959 0.00833 -0.08401 0.07661 38 9 C 1S -0.26281 0.30768 0.08911 0.15076 -0.22286 39 1PX 0.10561 0.14345 0.09718 -0.01980 -0.00294 40 1PY 0.11863 0.02221 0.10552 -0.09299 0.14726 41 1PZ 0.14514 0.16030 0.15267 -0.02621 0.01484 42 10 H 1S -0.14454 -0.08626 -0.24138 -0.03199 0.06103 43 11 H 1S 0.12036 -0.10359 -0.24443 0.00788 -0.07235 44 12 H 1S 0.14753 0.17971 0.02413 -0.12135 0.16774 45 13 H 1S -0.12707 0.18666 0.03687 0.10615 -0.17703 46 14 C 1S 0.36390 0.26620 -0.18251 0.10783 -0.21875 47 1PX 0.02076 -0.08090 0.11508 -0.07732 0.19464 48 1PY 0.00004 0.04225 0.12275 0.00800 -0.03819 49 1PZ 0.01057 -0.03094 0.09168 -0.03488 0.09166 50 15 H 1S 0.16058 0.12451 -0.19077 0.07058 -0.14789 51 16 H 1S 0.15382 0.17909 -0.08777 0.08369 -0.19265 52 17 C 1S -0.32483 0.31642 -0.18918 -0.05983 0.23477 53 1PX -0.02368 -0.07468 -0.01523 0.03430 -0.14433 54 1PY 0.02516 0.04545 -0.18123 -0.01553 0.16517 55 1PZ -0.00701 -0.02932 -0.04085 -0.00068 -0.05737 56 18 H 1S -0.12917 0.19990 -0.08903 -0.04260 0.20513 57 19 H 1S -0.14357 0.14751 -0.19193 -0.03016 0.15625 11 12 13 14 15 O O O O O Eigenvalues -- -0.63758 -0.61292 -0.60389 -0.58549 -0.54525 1 1 S 1S -0.04569 0.01085 -0.05459 0.04453 0.00194 2 1PX -0.04094 0.01207 -0.03108 -0.14752 -0.31545 3 1PY -0.02973 0.00249 -0.00056 0.15409 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0.00000 0.84147 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83983 52 17 C 1S 0.00000 1.12094 53 1PX 0.00000 0.00000 1.11508 54 1PY 0.00000 0.00000 0.00000 1.06391 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09799 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83759 57 19 H 1S 0.00000 0.83851 Gross orbital populations: 1 1 1 S 1S 1.87058 2 1PX 0.78329 3 1PY 0.86541 4 1PZ 0.81995 5 1D 0 0.05838 6 1D+1 0.09467 7 1D-1 0.03845 8 1D+2 0.10902 9 1D-2 0.16095 10 2 O 1S 1.88983 11 1PX 1.56999 12 1PY 1.57855 13 1PZ 1.59640 14 3 O 1S 1.87641 15 1PX 1.43928 16 1PY 1.67326 17 1PZ 1.65156 18 4 C 1S 1.12833 19 1PX 0.86193 20 1PY 0.99878 21 1PZ 0.89853 22 5 C 1S 1.09890 23 1PX 0.96489 24 1PY 0.96744 25 1PZ 0.97357 26 6 C 1S 1.08572 27 1PX 0.93077 28 1PY 0.94466 29 1PZ 0.94087 30 7 C 1S 1.12271 31 1PX 1.05747 32 1PY 1.07380 33 1PZ 1.09358 34 8 C 1S 1.11253 35 1PX 0.97364 36 1PY 0.95475 37 1PZ 0.95858 38 9 C 1S 1.10489 39 1PX 1.11169 40 1PY 1.06580 41 1PZ 1.05809 42 10 H 1S 0.85383 43 11 H 1S 0.82702 44 12 H 1S 0.85192 45 13 H 1S 0.82744 46 14 C 1S 1.12379 47 1PX 1.03701 48 1PY 1.14870 49 1PZ 1.01704 50 15 H 1S 0.84147 51 16 H 1S 0.83983 52 17 C 1S 1.12094 53 1PX 1.11508 54 1PY 1.06391 55 1PZ 1.09799 56 18 H 1S 0.83759 57 19 H 1S 0.83851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.800708 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.634772 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.640523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.887583 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.004802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.902021 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.347553 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.999495 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.340467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853828 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827018 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851917 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827436 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.326535 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841475 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839831 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.397930 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837592 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838514 Mulliken charges: 1 1 S 1.199292 2 O -0.634772 3 O -0.640523 4 C 0.112417 5 C -0.004802 6 C 0.097979 7 C -0.347553 8 C 0.000505 9 C -0.340467 10 H 0.146172 11 H 0.172982 12 H 0.148083 13 H 0.172564 14 C -0.326535 15 H 0.158525 16 H 0.160169 17 C -0.397930 18 H 0.162408 19 H 0.161486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.199292 2 O -0.634772 3 O -0.640523 4 C 0.258590 5 C -0.004802 6 C 0.097979 7 C -0.174571 8 C 0.148588 9 C -0.167904 14 C -0.007841 17 C -0.074036 APT charges: 1 1 S 1.199292 2 O -0.634772 3 O -0.640523 4 C 0.112417 5 C -0.004802 6 C 0.097979 7 C -0.347553 8 C 0.000505 9 C -0.340467 10 H 0.146172 11 H 0.172982 12 H 0.148083 13 H 0.172564 14 C -0.326535 15 H 0.158525 16 H 0.160169 17 C -0.397930 18 H 0.162408 19 H 0.161486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.199292 2 O -0.634772 3 O -0.640523 4 C 0.258590 5 C -0.004802 6 C 0.097979 7 C -0.174571 8 C 0.148588 9 C -0.167904 14 C -0.007841 17 C -0.074036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6683 Y= 0.4152 Z= 0.3434 Tot= 2.7222 N-N= 3.478434337247D+02 E-N=-6.239158894052D+02 KE=-3.448563404474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169599 -0.934853 2 O -1.108458 -1.044645 3 O -1.067689 -0.899007 4 O -1.019936 -1.022680 5 O -0.996462 -1.003473 6 O -0.903834 -0.909389 7 O -0.852480 -0.862103 8 O -0.775737 -0.777783 9 O -0.747567 -0.643797 10 O -0.720120 -0.708157 11 O -0.637576 -0.628962 12 O -0.612921 -0.580232 13 O -0.603892 -0.614642 14 O -0.585494 -0.489875 15 O -0.545251 -0.424284 16 O -0.543249 -0.449122 17 O -0.529990 -0.524058 18 O -0.520265 -0.431116 19 O -0.515907 -0.517458 20 O -0.495083 -0.478186 21 O -0.471774 -0.387854 22 O -0.457985 -0.445636 23 O -0.442919 -0.398584 24 O -0.437426 -0.380902 25 O -0.425503 -0.325884 26 O -0.406773 -0.380121 27 O -0.377915 -0.360709 28 O -0.348818 -0.286285 29 O -0.315322 -0.333021 30 V -0.035662 -0.293733 31 V -0.012090 -0.172833 32 V 0.017117 -0.165907 33 V 0.023511 -0.263805 34 V 0.047180 -0.197328 35 V 0.078854 -0.212581 36 V 0.097550 -0.070390 37 V 0.129693 -0.220379 38 V 0.133124 -0.222360 39 V 0.146736 -0.240292 40 V 0.161020 -0.184283 41 V 0.167529 -0.212529 42 V 0.182999 -0.242783 43 V 0.191989 -0.213656 44 V 0.201167 -0.185104 45 V 0.206369 -0.240237 46 V 0.208004 -0.242364 47 V 0.209927 -0.228214 48 V 0.214266 -0.234702 49 V 0.218132 -0.240877 50 V 0.220554 -0.237559 51 V 0.224056 -0.246282 52 V 0.232427 -0.249150 53 V 0.272524 -0.072329 54 V 0.282264 -0.126043 55 V 0.288400 -0.105153 56 V 0.293228 -0.109546 57 V 0.324740 -0.042660 Total kinetic energy from orbitals=-3.448563404474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.615 15.966 97.057 21.905 3.358 66.033 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002405351 0.000896313 -0.003700786 2 8 0.000701586 0.000309512 0.000617117 3 8 0.000092757 -0.000019627 -0.000031759 4 6 -0.000670386 -0.000369347 -0.000616987 5 6 -0.000047538 0.000049669 -0.000044299 6 6 0.000027413 -0.000046512 0.000004736 7 6 0.002308291 -0.000831832 0.003730474 8 6 -0.000000706 -0.000011809 0.000004985 9 6 -0.000007784 0.000017948 -0.000004405 10 1 0.000013091 0.000006842 0.000009146 11 1 -0.000004466 -0.000001666 0.000002571 12 1 -0.000009151 -0.000004622 0.000000094 13 1 0.000007749 0.000001955 0.000003647 14 6 0.000010556 -0.000008340 0.000020739 15 1 -0.000001697 -0.000006266 0.000001128 16 1 -0.000003658 0.000001941 -0.000003181 17 6 -0.000003156 0.000014609 0.000015429 18 1 -0.000004142 0.000000159 -0.000005893 19 1 -0.000003406 0.000001071 -0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730474 RMS 0.000860220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012226521 RMS 0.001841721 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 --- -0.05226 0.00207 0.00952 0.01088 0.01222 Eigenvalues --- 0.01717 0.01845 0.01937 0.01968 0.02080 Eigenvalues --- 0.02469 0.02923 0.04153 0.04430 0.04635 Eigenvalues --- 0.06236 0.08109 0.08226 0.08515 0.08598 Eigenvalues --- 0.09800 0.10094 0.10429 0.10646 0.10770 Eigenvalues --- 0.10839 0.14150 0.14736 0.14935 0.16249 Eigenvalues --- 0.18855 0.24190 0.25907 0.26396 0.26829 Eigenvalues --- 0.26932 0.27323 0.27919 0.27944 0.28115 Eigenvalues --- 0.30786 0.36901 0.37686 0.39302 0.44934 Eigenvalues --- 0.49811 0.53915 0.62341 0.75700 0.76921 Eigenvalues --- 0.94781 Eigenvectors required to have negative eigenvalues: R3 R1 D33 D25 D34 1 -0.79386 0.19459 0.18786 -0.18198 0.16424 D13 D7 R13 D27 R11 1 -0.15451 0.14642 -0.14623 -0.14261 0.14154 RFO step: Lambda0=1.998005501D-04 Lambda=-7.32322772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01961272 RMS(Int)= 0.00016340 Iteration 2 RMS(Cart)= 0.00027210 RMS(Int)= 0.00006066 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77752 -0.00059 0.00000 0.00259 0.00259 2.78011 R2 2.70593 -0.00010 0.00000 -0.00395 -0.00395 2.70198 R3 3.76969 0.00262 0.00000 -0.08957 -0.08957 3.68013 R4 2.80912 0.00051 0.00000 0.00341 0.00340 2.81252 R5 2.61776 0.00066 0.00000 0.00533 0.00535 2.62311 R6 2.06184 0.00000 0.00000 0.00056 0.00056 2.06240 R7 2.81145 0.00065 0.00000 0.00037 0.00034 2.81179 R8 2.53271 -0.00001 0.00000 -0.00055 -0.00055 2.53215 R9 2.79746 0.00007 0.00000 -0.00431 -0.00433 2.79313 R10 2.53415 -0.00002 0.00000 0.00063 0.00063 2.53478 R11 2.62632 -0.00001 0.00000 -0.00334 -0.00333 2.62299 R12 2.06616 0.00000 0.00000 -0.00315 -0.00315 2.06301 R13 2.67071 0.00070 0.00000 -0.00188 -0.00185 2.66886 R14 2.06329 0.00001 0.00000 0.00022 0.00022 2.06351 R15 2.05246 0.00000 0.00000 -0.00109 -0.00109 2.05136 R16 2.04260 -0.00001 0.00000 -0.00012 -0.00012 2.04248 R17 2.04305 0.00000 0.00000 0.00006 0.00006 2.04311 R18 2.04001 0.00000 0.00000 -0.00037 -0.00037 2.03963 R19 2.03973 0.00000 0.00000 -0.00015 -0.00015 2.03959 A1 2.23638 0.00007 0.00000 0.00802 0.00802 2.24440 A2 2.06570 0.01223 0.00000 0.01480 0.01480 2.08049 A3 1.56364 0.00278 0.00000 0.01986 0.01992 1.58357 A4 1.68270 0.00304 0.00000 0.01585 0.01593 1.69864 A5 1.67416 -0.00437 0.00000 -0.00786 -0.00787 1.66629 A6 2.09525 -0.00171 0.00000 -0.00663 -0.00689 2.08836 A7 2.04554 0.00059 0.00000 0.00052 0.00042 2.04595 A8 2.11685 0.00076 0.00000 -0.00063 -0.00073 2.11612 A9 2.01419 0.00088 0.00000 -0.00103 -0.00111 2.01308 A10 2.10532 -0.00040 0.00000 0.00008 0.00012 2.10544 A11 2.16359 -0.00049 0.00000 0.00093 0.00097 2.16456 A12 2.00977 0.00026 0.00000 0.00083 0.00074 2.01050 A13 2.15483 -0.00013 0.00000 -0.00183 -0.00178 2.15304 A14 2.11856 -0.00014 0.00000 0.00101 0.00105 2.11962 A15 2.09140 -0.00045 0.00000 0.00589 0.00564 2.09704 A16 2.02999 0.00027 0.00000 0.00333 0.00313 2.03311 A17 2.08874 0.00034 0.00000 0.00426 0.00406 2.09281 A18 2.08807 0.00028 0.00000 0.00261 0.00262 2.09068 A19 2.10249 -0.00004 0.00000 -0.00085 -0.00086 2.10163 A20 2.08383 -0.00012 0.00000 -0.00102 -0.00103 2.08279 A21 2.06275 0.00095 0.00000 -0.00180 -0.00177 2.06098 A22 2.11505 -0.00064 0.00000 -0.00063 -0.00064 2.11442 A23 2.09451 -0.00014 0.00000 0.00228 0.00227 2.09677 A24 2.15420 0.00000 0.00000 0.00028 0.00028 2.15448 A25 2.15614 0.00000 0.00000 -0.00028 -0.00028 2.15586 A26 1.97284 0.00000 0.00000 0.00000 0.00000 1.97284 A27 2.15816 0.00000 0.00000 0.00039 0.00039 2.15855 A28 2.15466 0.00000 0.00000 -0.00075 -0.00075 2.15391 A29 1.97030 0.00000 0.00000 0.00036 0.00036 1.97066 D1 1.87078 0.00002 0.00000 -0.01294 -0.01294 1.85784 D2 1.19980 -0.00021 0.00000 -0.00384 -0.00369 1.19611 D3 -0.89818 0.00100 0.00000 -0.00056 -0.00070 -0.89888 D4 -3.03591 0.00050 0.00000 -0.00143 -0.00143 -3.03734 D5 -1.19684 -0.00488 0.00000 -0.00125 -0.00122 -1.19806 D6 1.95809 -0.00405 0.00000 0.00079 0.00082 1.95891 D7 0.49916 0.00015 0.00000 0.02822 0.02818 0.52734 D8 -2.62909 0.00098 0.00000 0.03026 0.03022 -2.59887 D9 -2.88021 -0.00143 0.00000 -0.00269 -0.00270 -2.88290 D10 0.27473 -0.00060 0.00000 -0.00065 -0.00066 0.27407 D11 1.13467 0.00470 0.00000 0.01432 0.01429 1.14896 D12 -1.84896 0.00349 0.00000 0.01515 0.01512 -1.83383 D13 -0.49285 -0.00007 0.00000 -0.01713 -0.01709 -0.50995 D14 2.80671 -0.00129 0.00000 -0.01630 -0.01627 2.79044 D15 2.89640 0.00161 0.00000 0.01495 0.01494 2.91135 D16 -0.08722 0.00040 0.00000 0.01578 0.01577 -0.07145 D17 -0.02900 -0.00086 0.00000 -0.03380 -0.03381 -0.06280 D18 3.11999 -0.00005 0.00000 -0.03474 -0.03475 3.08524 D19 3.09876 -0.00172 0.00000 -0.03593 -0.03593 3.06282 D20 -0.03544 -0.00091 0.00000 -0.03687 -0.03687 -0.07232 D21 -0.02447 -0.00045 0.00000 -0.00114 -0.00114 -0.02560 D22 3.11577 -0.00044 0.00000 -0.00273 -0.00273 3.11304 D23 3.13166 0.00045 0.00000 0.00110 0.00110 3.13276 D24 -0.01130 0.00045 0.00000 -0.00049 -0.00049 -0.01179 D25 -0.45148 0.00103 0.00000 0.02986 0.02987 -0.42162 D26 3.09243 0.00051 0.00000 -0.00642 -0.00643 3.08600 D27 2.68288 0.00024 0.00000 0.03076 0.03078 2.71366 D28 -0.05639 -0.00028 0.00000 -0.00551 -0.00553 -0.06191 D29 0.00176 -0.00044 0.00000 -0.00129 -0.00129 0.00046 D30 3.13003 -0.00043 0.00000 -0.00123 -0.00123 3.12880 D31 -3.13200 0.00042 0.00000 -0.00229 -0.00229 -3.13428 D32 -0.00372 0.00043 0.00000 -0.00223 -0.00223 -0.00595 D33 0.49185 -0.00095 0.00000 -0.01902 -0.01905 0.47281 D34 -2.79273 0.00003 0.00000 -0.01314 -0.01317 -2.80590 D35 -3.06561 -0.00043 0.00000 0.01828 0.01830 -3.04731 D36 -0.06700 0.00054 0.00000 0.02416 0.02418 -0.04283 D37 -0.00974 0.00069 0.00000 0.01367 0.01368 0.00393 D38 2.97580 0.00183 0.00000 0.01259 0.01259 2.98839 D39 -3.00989 -0.00029 0.00000 0.00785 0.00785 -3.00204 D40 -0.02434 0.00086 0.00000 0.00677 0.00677 -0.01758 Item Value Threshold Converged? Maximum Force 0.012227 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.057762 0.001800 NO RMS Displacement 0.019592 0.001200 NO Predicted change in Energy=-2.723430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.500962 -0.266541 -0.017935 2 8 0 -0.742201 0.933259 -0.404074 3 8 0 -2.866308 -0.363765 0.395312 4 6 0 0.592201 1.648649 0.820713 5 6 0 1.458800 0.458598 0.601876 6 6 0 0.935447 -0.820395 1.153449 7 6 0 -0.328896 -0.708392 1.910785 8 6 0 -0.685959 0.498068 2.496935 9 6 0 -0.216826 1.711326 1.946922 10 1 0 0.809168 2.539825 0.229252 11 1 0 -0.760160 -1.641227 2.279071 12 1 0 -1.426578 0.525259 3.298884 13 1 0 -0.602978 2.659115 2.308818 14 6 0 2.631182 0.575806 -0.036302 15 1 0 2.998799 1.508445 -0.440341 16 1 0 3.308244 -0.251440 -0.198083 17 6 0 1.553442 -2.000166 0.993958 18 1 0 2.480099 -2.122229 0.454186 19 1 0 1.180514 -2.926551 1.403383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471171 0.000000 3 O 1.429824 2.614024 0.000000 4 C 2.958482 1.947438 4.023937 0.000000 5 C 3.109691 2.466098 4.407438 1.488322 0.000000 6 C 2.759526 2.883693 3.903411 2.514898 1.487937 7 C 2.299768 2.867824 2.975548 2.755416 2.504189 8 C 2.751986 2.934009 3.148571 2.401509 2.862306 9 C 3.069467 2.531519 3.705840 1.388092 2.487207 10 H 3.643280 2.321400 4.686954 1.091373 2.211871 11 H 2.777550 3.718544 3.101019 3.844342 3.485115 12 H 3.410832 3.787709 3.360642 3.388039 3.950153 13 H 3.844427 3.218345 4.233435 2.159618 3.465091 14 C 4.217167 3.412146 5.593879 2.458233 1.339959 15 H 4.855600 3.785133 6.213129 2.720593 2.135414 16 H 4.812602 4.225168 6.204017 3.467733 2.136477 17 C 3.654964 3.978624 4.750828 3.777280 2.491627 18 H 4.417615 4.522812 5.628475 4.232968 2.779484 19 H 4.035605 4.675668 4.894982 4.649524 3.489856 6 7 8 9 10 6 C 0.000000 7 C 1.478061 0.000000 8 C 2.484402 1.388025 0.000000 9 C 2.892567 2.422582 1.412301 0.000000 10 H 3.487286 3.830620 3.398022 2.165516 0.000000 11 H 2.194509 1.091698 2.151640 3.412499 4.913831 12 H 3.463068 2.157225 1.091962 2.167501 4.298800 13 H 3.976005 3.402007 2.170805 1.085535 2.516542 14 C 2.498080 3.768604 4.174536 3.651539 2.692141 15 H 3.495867 4.638503 4.819324 4.010041 2.511291 16 H 2.789357 4.229056 4.876324 4.569422 3.770830 17 C 1.341348 2.460172 3.676279 4.221038 4.663714 18 H 2.137683 3.465698 4.589412 4.919127 4.957554 19 H 2.135045 2.730568 4.050629 4.874208 5.603369 11 12 13 14 15 11 H 0.000000 12 H 2.485517 0.000000 13 H 4.303316 2.492366 0.000000 14 C 4.666625 5.252756 4.505503 0.000000 15 H 5.607620 5.876430 4.674903 1.080835 0.000000 16 H 4.961825 5.937220 5.482111 1.081167 1.803231 17 C 2.670787 4.535523 5.299802 2.976339 4.056676 18 H 3.749779 5.510320 5.983834 2.746415 3.775052 19 H 2.486986 4.722801 5.932986 4.055076 5.135627 16 17 18 19 16 H 0.000000 17 C 2.749242 0.000000 18 H 2.147353 1.079327 0.000000 19 H 3.774671 1.079303 1.799119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.396798 0.369735 -0.790614 2 8 0 0.653166 -0.843355 -1.164469 3 8 0 2.758404 0.487239 -0.370355 4 6 0 -0.681351 -1.555603 0.062023 5 6 0 -1.559027 -0.378008 -0.178927 6 6 0 -1.052666 0.914087 0.357771 7 6 0 0.207970 0.826155 1.124406 8 6 0 0.573999 -0.368099 1.729710 9 6 0 0.121153 -1.593871 1.193979 10 1 0 -0.885178 -2.457247 -0.518137 11 1 0 0.627052 1.768594 1.482153 12 1 0 1.309777 -0.376164 2.536522 13 1 0 0.514964 -2.532332 1.571587 14 6 0 -2.726051 -0.516602 -0.822617 15 1 0 -3.081267 -1.458672 -1.215722 16 1 0 -3.410747 0.301058 -1.000229 17 6 0 -1.682025 2.084875 0.177841 18 1 0 -2.606483 2.189505 -0.369313 19 1 0 -1.321467 3.020824 0.576453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584887 0.9423162 0.8593933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7796980306 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\tsoptafterfreeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008224 0.002054 -0.004275 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644398152804E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000178092 -0.000011372 -0.000228241 2 8 0.000040848 0.000119324 -0.000111368 3 8 -0.000041848 -0.000006043 0.000008119 4 6 -0.000114729 -0.000214784 -0.000141767 5 6 0.000167068 -0.000005469 -0.000094342 6 6 -0.000011764 0.000015213 0.000014732 7 6 0.000213902 -0.000154166 0.000196456 8 6 -0.000033129 0.000222832 0.000022927 9 6 -0.000141385 0.000019561 0.000195751 10 1 0.000080028 0.000076257 0.000038277 11 1 0.000011283 -0.000063888 0.000077698 12 1 0.000005329 0.000004841 0.000003193 13 1 0.000008840 -0.000006628 0.000012271 14 6 0.000008083 -0.000004918 0.000038089 15 1 0.000000225 -0.000000046 0.000002206 16 1 -0.000001800 0.000000289 0.000000565 17 6 -0.000011789 0.000005828 -0.000035995 18 1 -0.000003814 0.000001209 0.000000230 19 1 0.000002744 0.000001959 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228241 RMS 0.000091414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838411 RMS 0.000147007 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 --- -0.05093 0.00238 0.00954 0.01088 0.01215 Eigenvalues --- 0.01712 0.01831 0.01936 0.01964 0.02084 Eigenvalues --- 0.02481 0.02930 0.04151 0.04429 0.04633 Eigenvalues --- 0.06235 0.08109 0.08193 0.08515 0.08597 Eigenvalues --- 0.09779 0.10087 0.10425 0.10646 0.10769 Eigenvalues --- 0.10837 0.14147 0.14736 0.14933 0.16243 Eigenvalues --- 0.18835 0.24180 0.25906 0.26396 0.26829 Eigenvalues --- 0.26932 0.27320 0.27917 0.27942 0.28115 Eigenvalues --- 0.30751 0.36901 0.37685 0.39298 0.44934 Eigenvalues --- 0.49804 0.53911 0.62340 0.75699 0.76921 Eigenvalues --- 0.94498 Eigenvectors required to have negative eigenvalues: R3 R1 D33 D25 D34 1 -0.78773 0.19481 0.19308 -0.18972 0.16957 D13 D27 R13 R11 D7 1 -0.15275 -0.15134 -0.14677 0.14238 0.14189 RFO step: Lambda0=9.363627327D-07 Lambda=-7.21517156D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641057 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78011 0.00007 0.00000 0.00064 0.00064 2.78075 R2 2.70198 0.00004 0.00000 -0.00022 -0.00022 2.70175 R3 3.68013 0.00029 0.00000 -0.00670 -0.00670 3.67343 R4 2.81252 0.00011 0.00000 0.00037 0.00037 2.81290 R5 2.62311 0.00025 0.00000 0.00082 0.00083 2.62394 R6 2.06240 0.00006 0.00000 0.00031 0.00031 2.06270 R7 2.81179 0.00006 0.00000 0.00001 0.00001 2.81180 R8 2.53215 -0.00001 0.00000 -0.00014 -0.00014 2.53201 R9 2.79313 0.00005 0.00000 -0.00037 -0.00037 2.79276 R10 2.53478 -0.00001 0.00000 0.00008 0.00008 2.53486 R11 2.62299 0.00018 0.00000 0.00008 0.00008 2.62307 R12 2.06301 0.00008 0.00000 0.00004 0.00004 2.06305 R13 2.66886 -0.00004 0.00000 -0.00046 -0.00046 2.66841 R14 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R15 2.05136 0.00000 0.00000 -0.00017 -0.00017 2.05119 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R18 2.03963 0.00000 0.00000 -0.00004 -0.00004 2.03959 R19 2.03959 0.00000 0.00000 -0.00003 -0.00003 2.03956 A1 2.24440 0.00001 0.00000 0.00039 0.00039 2.24479 A2 2.08049 0.00084 0.00000 0.00028 0.00028 2.08078 A3 1.58357 0.00024 0.00000 0.00300 0.00300 1.58657 A4 1.69864 0.00026 0.00000 0.00158 0.00158 1.70021 A5 1.66629 -0.00033 0.00000 0.00076 0.00076 1.66704 A6 2.08836 -0.00009 0.00000 -0.00065 -0.00066 2.08770 A7 2.04595 0.00002 0.00000 -0.00026 -0.00027 2.04569 A8 2.11612 0.00002 0.00000 -0.00053 -0.00054 2.11558 A9 2.01308 0.00001 0.00000 -0.00063 -0.00064 2.01244 A10 2.10544 0.00001 0.00000 0.00027 0.00027 2.10571 A11 2.16456 -0.00002 0.00000 0.00034 0.00034 2.16490 A12 2.01050 0.00006 0.00000 0.00014 0.00012 2.01063 A13 2.15304 -0.00005 0.00000 -0.00040 -0.00039 2.15265 A14 2.11962 -0.00001 0.00000 0.00027 0.00027 2.11989 A15 2.09704 -0.00003 0.00000 0.00125 0.00124 2.09828 A16 2.03311 0.00001 0.00000 -0.00004 -0.00004 2.03307 A17 2.09281 0.00002 0.00000 -0.00016 -0.00016 2.09265 A18 2.09068 0.00001 0.00000 0.00029 0.00028 2.09097 A19 2.10163 0.00001 0.00000 -0.00022 -0.00022 2.10141 A20 2.08279 -0.00001 0.00000 0.00005 0.00005 2.08285 A21 2.06098 0.00005 0.00000 -0.00048 -0.00048 2.06049 A22 2.11442 -0.00003 0.00000 0.00009 0.00009 2.11450 A23 2.09677 -0.00001 0.00000 0.00049 0.00049 2.09726 A24 2.15448 0.00000 0.00000 0.00005 0.00005 2.15454 A25 2.15586 0.00000 0.00000 -0.00008 -0.00008 2.15578 A26 1.97284 0.00000 0.00000 0.00002 0.00002 1.97286 A27 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15854 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97066 0.00000 0.00000 0.00001 0.00001 1.97067 D1 1.85784 0.00001 0.00000 -0.00223 -0.00223 1.85561 D2 1.19611 0.00002 0.00000 0.00097 0.00097 1.19708 D3 -0.89888 0.00005 0.00000 0.00102 0.00102 -0.89786 D4 -3.03734 0.00005 0.00000 0.00110 0.00110 -3.03625 D5 -1.19806 -0.00040 0.00000 0.00366 0.00366 -1.19439 D6 1.95891 -0.00032 0.00000 0.00537 0.00537 1.96428 D7 0.52734 0.00004 0.00000 0.00715 0.00715 0.53449 D8 -2.59887 0.00011 0.00000 0.00886 0.00886 -2.59002 D9 -2.88290 -0.00016 0.00000 0.00127 0.00127 -2.88163 D10 0.27407 -0.00008 0.00000 0.00298 0.00298 0.27705 D11 1.14896 0.00040 0.00000 0.00231 0.00231 1.15127 D12 -1.83383 0.00028 0.00000 0.00160 0.00160 -1.83224 D13 -0.50995 -0.00002 0.00000 -0.00199 -0.00198 -0.51193 D14 2.79044 -0.00014 0.00000 -0.00270 -0.00270 2.78775 D15 2.91135 0.00018 0.00000 0.00409 0.00409 2.91544 D16 -0.07145 0.00006 0.00000 0.00338 0.00338 -0.06807 D17 -0.06280 -0.00009 0.00000 -0.00972 -0.00972 -0.07253 D18 3.08524 -0.00002 0.00000 -0.01109 -0.01108 3.07416 D19 3.06282 -0.00017 0.00000 -0.01149 -0.01149 3.05133 D20 -0.07232 -0.00010 0.00000 -0.01286 -0.01285 -0.08517 D21 -0.02560 -0.00004 0.00000 -0.00138 -0.00138 -0.02698 D22 3.11304 -0.00004 0.00000 -0.00155 -0.00155 3.11149 D23 3.13276 0.00004 0.00000 0.00049 0.00049 3.13325 D24 -0.01179 0.00004 0.00000 0.00032 0.00032 -0.01147 D25 -0.42162 0.00010 0.00000 0.00814 0.00814 -0.41348 D26 3.08600 0.00008 0.00000 0.00514 0.00514 3.09113 D27 2.71366 0.00003 0.00000 0.00947 0.00947 2.72313 D28 -0.06191 0.00001 0.00000 0.00646 0.00646 -0.05545 D29 0.00046 -0.00004 0.00000 0.00007 0.00007 0.00053 D30 3.12880 -0.00004 0.00000 0.00004 0.00004 3.12884 D31 -3.13428 0.00004 0.00000 -0.00138 -0.00138 -3.13566 D32 -0.00595 0.00004 0.00000 -0.00141 -0.00141 -0.00735 D33 0.47281 -0.00009 0.00000 -0.00306 -0.00306 0.46974 D34 -2.80590 0.00001 0.00000 -0.00209 -0.00209 -2.80798 D35 -3.04731 -0.00007 0.00000 0.00008 0.00008 -3.04723 D36 -0.04283 0.00003 0.00000 0.00106 0.00106 -0.04177 D37 0.00393 0.00005 0.00000 0.00002 0.00002 0.00395 D38 2.98839 0.00017 0.00000 0.00069 0.00069 2.98908 D39 -3.00204 -0.00004 0.00000 -0.00092 -0.00092 -3.00296 D40 -0.01758 0.00007 0.00000 -0.00025 -0.00025 -0.01783 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.022967 0.001800 NO RMS Displacement 0.006411 0.001200 NO Predicted change in Energy=-3.139450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.502426 -0.268575 -0.016795 2 8 0 -0.742808 0.930326 -0.405323 3 8 0 -2.867162 -0.364540 0.398352 4 6 0 0.588934 1.647021 0.815962 5 6 0 1.459059 0.458405 0.602028 6 6 0 0.935207 -0.820684 1.152922 7 6 0 -0.325755 -0.707878 1.915370 8 6 0 -0.684286 0.499884 2.498034 9 6 0 -0.218673 1.712198 1.943586 10 1 0 0.806095 2.537656 0.223460 11 1 0 -0.754770 -1.640232 2.287545 12 1 0 -1.423063 0.527980 3.301656 13 1 0 -0.605473 2.660493 2.303183 14 6 0 2.634827 0.577402 -0.029393 15 1 0 3.002757 1.510301 -0.432534 16 1 0 3.314701 -0.248558 -0.185929 17 6 0 1.549729 -2.001423 0.986932 18 1 0 2.473331 -2.124022 0.442118 19 1 0 1.176804 -2.928110 1.395635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471509 0.000000 3 O 1.429706 2.614469 0.000000 4 C 2.955805 1.943895 4.020618 0.000000 5 C 3.111565 2.466917 4.408503 1.488520 0.000000 6 C 2.759550 2.882689 3.903261 2.514560 1.487942 7 C 2.304518 2.871108 2.979593 2.755159 2.504125 8 C 2.753951 2.935674 3.149736 2.401328 2.861902 9 C 3.068319 2.530497 3.703387 1.388530 2.487280 10 H 3.641693 2.319048 4.684671 1.091536 2.212004 11 H 2.783956 3.722828 3.107835 3.844102 3.485151 12 H 3.413637 3.790294 3.363211 3.388076 3.949615 13 H 3.842690 3.216884 4.230182 2.159991 3.464883 14 C 4.222878 3.416767 5.598401 2.458533 1.339882 15 H 4.861473 3.790299 6.217825 2.721025 2.135371 16 H 4.820137 4.230990 6.210496 3.467969 2.136371 17 C 3.650463 3.973569 4.747076 3.776704 2.491410 18 H 4.411341 4.515612 5.623038 4.232195 2.779073 19 H 4.030677 4.670748 4.890821 4.649025 3.489693 6 7 8 9 10 6 C 0.000000 7 C 1.477862 0.000000 8 C 2.485153 1.388068 0.000000 9 C 2.893455 2.422608 1.412059 0.000000 10 H 3.486979 3.831076 3.398152 2.165726 0.000000 11 H 2.194322 1.091719 2.151597 3.412402 4.914417 12 H 3.463726 2.157133 1.091966 2.167321 4.299214 13 H 3.976857 3.402142 2.170808 1.085443 2.516518 14 C 2.498243 3.768168 4.172578 3.650051 2.692729 15 H 3.495987 4.638099 4.816997 4.008032 2.512192 16 H 2.789595 4.228398 4.873984 4.567727 3.771431 17 C 1.341392 2.460222 3.678422 4.222962 4.662523 18 H 2.137699 3.465663 4.591539 4.921167 4.955677 19 H 2.135070 2.730794 4.053404 4.876481 5.602323 11 12 13 14 15 11 H 0.000000 12 H 2.485192 0.000000 13 H 4.303344 2.492592 0.000000 14 C 4.666418 5.250219 4.503301 0.000000 15 H 5.607467 5.873416 4.671874 1.080832 0.000000 16 H 4.961393 5.934027 5.479600 1.081176 1.803249 17 C 2.670723 4.537986 5.301968 2.976691 4.056893 18 H 3.749705 5.512891 5.986166 2.747016 3.775396 19 H 2.486988 4.726181 5.935709 4.055261 5.135738 16 17 18 19 16 H 0.000000 17 C 2.750140 0.000000 18 H 2.149352 1.079303 0.000000 19 H 3.775175 1.079287 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.398022 0.371984 -0.789012 2 8 0 0.652416 -0.838666 -1.168137 3 8 0 2.759201 0.486021 -0.366820 4 6 0 -0.679784 -1.554123 0.053374 5 6 0 -1.560030 -0.376586 -0.179578 6 6 0 -1.051943 0.913825 0.359552 7 6 0 0.205362 0.822121 1.130817 8 6 0 0.571978 -0.375278 1.729618 9 6 0 0.121502 -1.598395 1.186509 10 1 0 -0.884700 -2.453621 -0.530033 11 1 0 0.623062 1.762846 1.494703 12 1 0 1.306062 -0.386889 2.537935 13 1 0 0.515241 -2.538660 1.559416 14 6 0 -2.730708 -0.514314 -0.816622 15 1 0 -3.087133 -1.455349 -1.211098 16 1 0 -3.417563 0.303124 -0.986825 17 6 0 -1.676819 2.086528 0.176167 18 1 0 -2.598214 2.193825 -0.375572 19 1 0 -1.315375 3.021464 0.576306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589541 0.9422135 0.8589834 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7646989076 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\tsoptafterfreeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001449 0.000055 0.000338 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063885198E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001684 -0.000005893 -0.000007298 2 8 0.000018375 0.000024973 0.000010240 3 8 -0.000000464 0.000000328 -0.000000014 4 6 -0.000012542 -0.000014189 -0.000011948 5 6 0.000021636 0.000005051 -0.000023368 6 6 -0.000021233 -0.000000438 0.000006104 7 6 0.000005675 -0.000017208 0.000014703 8 6 -0.000002892 0.000013608 -0.000002321 9 6 -0.000006317 -0.000008304 0.000007107 10 1 -0.000004457 -0.000001063 -0.000001861 11 1 0.000003049 -0.000002831 0.000006147 12 1 0.000000308 0.000000721 -0.000000867 13 1 0.000001232 -0.000000302 -0.000000502 14 6 -0.000002395 -0.000003183 0.000006000 15 1 -0.000000237 0.000000114 0.000000039 16 1 -0.000001414 0.000000189 0.000000501 17 6 0.000001067 0.000006599 -0.000003374 18 1 -0.000001007 0.000001304 0.000000768 19 1 -0.000000070 0.000000524 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024973 RMS 0.000008672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022420 RMS 0.000007097 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 --- -0.05107 0.00249 0.00950 0.01088 0.01211 Eigenvalues --- 0.01710 0.01829 0.01935 0.01963 0.02080 Eigenvalues --- 0.02481 0.02930 0.04142 0.04429 0.04629 Eigenvalues --- 0.06234 0.08109 0.08184 0.08515 0.08597 Eigenvalues --- 0.09778 0.10087 0.10424 0.10646 0.10769 Eigenvalues --- 0.10837 0.14147 0.14734 0.14931 0.16243 Eigenvalues --- 0.18820 0.24167 0.25904 0.26396 0.26829 Eigenvalues --- 0.26932 0.27318 0.27917 0.27942 0.28115 Eigenvalues --- 0.30750 0.36900 0.37684 0.39294 0.44934 Eigenvalues --- 0.49803 0.53910 0.62339 0.75699 0.76920 Eigenvalues --- 0.94478 Eigenvectors required to have negative eigenvalues: R3 R1 D33 D25 D34 1 -0.78945 0.19481 0.19167 -0.18729 0.16852 D13 D27 R13 D7 R11 1 -0.15260 -0.14885 -0.14677 0.14276 0.14221 RFO step: Lambda0=3.609602010D-09 Lambda=-5.04428453D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041611 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78075 0.00000 0.00000 -0.00003 -0.00003 2.78072 R2 2.70175 0.00000 0.00000 -0.00005 -0.00005 2.70171 R3 3.67343 -0.00002 0.00000 -0.00031 -0.00031 3.67311 R4 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R5 2.62394 0.00001 0.00000 -0.00002 -0.00002 2.62392 R6 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R7 2.81180 0.00001 0.00000 0.00004 0.00004 2.81185 R8 2.53201 -0.00001 0.00000 -0.00002 -0.00002 2.53199 R9 2.79276 0.00000 0.00000 -0.00006 -0.00006 2.79270 R10 2.53486 -0.00001 0.00000 0.00001 0.00001 2.53487 R11 2.62307 0.00001 0.00000 -0.00008 -0.00008 2.62299 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 2.66841 0.00000 0.00000 0.00004 0.00004 2.66844 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05119 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R19 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.24479 0.00000 0.00000 0.00008 0.00008 2.24487 A2 2.08078 0.00002 0.00000 -0.00001 -0.00001 2.08077 A3 1.58657 0.00000 0.00000 0.00017 0.00017 1.58674 A4 1.70021 0.00002 0.00000 0.00000 0.00000 1.70022 A5 1.66704 -0.00002 0.00000 -0.00015 -0.00015 1.66689 A6 2.08770 -0.00001 0.00000 0.00000 0.00000 2.08771 A7 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A8 2.11558 0.00000 0.00000 -0.00001 -0.00001 2.11557 A9 2.01244 -0.00001 0.00000 -0.00006 -0.00006 2.01238 A10 2.10571 0.00001 0.00000 0.00005 0.00005 2.10577 A11 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A12 2.01063 0.00002 0.00000 0.00009 0.00009 2.01072 A13 2.15265 -0.00002 0.00000 -0.00011 -0.00011 2.15254 A14 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A15 2.09828 -0.00001 0.00000 0.00010 0.00010 2.09839 A16 2.03307 0.00000 0.00000 0.00002 0.00002 2.03310 A17 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A18 2.09097 0.00000 0.00000 0.00004 0.00004 2.09101 A19 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A20 2.08285 0.00000 0.00000 -0.00004 -0.00004 2.08281 A21 2.06049 0.00001 0.00000 0.00003 0.00003 2.06052 A22 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11449 A23 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A27 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 D1 1.85561 0.00000 0.00000 0.00033 0.00033 1.85594 D2 1.19708 -0.00001 0.00000 -0.00031 -0.00031 1.19677 D3 -0.89786 0.00000 0.00000 -0.00034 -0.00034 -0.89820 D4 -3.03625 0.00000 0.00000 -0.00030 -0.00030 -3.03654 D5 -1.19439 -0.00002 0.00000 0.00009 0.00009 -1.19430 D6 1.96428 -0.00002 0.00000 0.00027 0.00027 1.96455 D7 0.53449 0.00000 0.00000 0.00020 0.00020 0.53469 D8 -2.59002 0.00000 0.00000 0.00037 0.00037 -2.58964 D9 -2.88163 0.00000 0.00000 0.00017 0.00017 -2.88146 D10 0.27705 0.00000 0.00000 0.00034 0.00034 0.27739 D11 1.15127 0.00001 0.00000 0.00025 0.00025 1.15152 D12 -1.83224 0.00001 0.00000 0.00025 0.00025 -1.83199 D13 -0.51193 0.00000 0.00000 0.00004 0.00004 -0.51189 D14 2.78775 0.00000 0.00000 0.00004 0.00004 2.78779 D15 2.91544 0.00000 0.00000 0.00007 0.00007 2.91551 D16 -0.06807 0.00000 0.00000 0.00007 0.00007 -0.06800 D17 -0.07253 -0.00001 0.00000 -0.00058 -0.00058 -0.07311 D18 3.07416 0.00000 0.00000 -0.00062 -0.00062 3.07354 D19 3.05133 -0.00001 0.00000 -0.00076 -0.00076 3.05057 D20 -0.08517 0.00000 0.00000 -0.00080 -0.00080 -0.08597 D21 -0.02698 0.00000 0.00000 -0.00012 -0.00012 -0.02711 D22 3.11149 0.00000 0.00000 -0.00012 -0.00012 3.11137 D23 3.13325 0.00000 0.00000 0.00007 0.00007 3.13331 D24 -0.01147 0.00000 0.00000 0.00007 0.00007 -0.01140 D25 -0.41348 0.00001 0.00000 0.00076 0.00076 -0.41272 D26 3.09113 0.00001 0.00000 0.00025 0.00025 3.09138 D27 2.72313 0.00000 0.00000 0.00080 0.00080 2.72393 D28 -0.05545 0.00000 0.00000 0.00029 0.00029 -0.05516 D29 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D30 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D31 -3.13566 0.00000 0.00000 -0.00006 -0.00006 -3.13572 D32 -0.00735 0.00000 0.00000 -0.00006 -0.00006 -0.00741 D33 0.46974 -0.00001 0.00000 -0.00053 -0.00053 0.46921 D34 -2.80798 0.00000 0.00000 -0.00043 -0.00043 -2.80842 D35 -3.04723 -0.00001 0.00000 0.00000 0.00000 -3.04723 D36 -0.04177 0.00000 0.00000 0.00009 0.00009 -0.04168 D37 0.00395 0.00000 0.00000 0.00011 0.00011 0.00406 D38 2.98908 0.00000 0.00000 0.00011 0.00011 2.98919 D39 -3.00296 0.00000 0.00000 0.00001 0.00001 -3.00295 D40 -0.01783 0.00000 0.00000 0.00001 0.00001 -0.01782 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-2.341665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,4) 1.9439 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3885 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4879 -DE/DX = 0.0 ! ! R8 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4779 -DE/DX = 0.0 ! ! R10 R(6,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4121 -DE/DX = 0.0 ! ! R14 R(8,12) 1.092 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6172 -DE/DX = 0.0 ! ! A2 A(1,2,4) 119.2197 -DE/DX = 0.0 ! ! A3 A(2,4,5) 90.9036 -DE/DX = 0.0 ! ! A4 A(2,4,9) 97.415 -DE/DX = 0.0 ! ! A5 A(2,4,10) 95.5145 -DE/DX = 0.0 ! ! A6 A(5,4,9) 119.6166 -DE/DX = 0.0 ! ! A7 A(5,4,10) 117.2091 -DE/DX = 0.0 ! ! A8 A(9,4,10) 121.2139 -DE/DX = 0.0 ! ! A9 A(4,5,6) 115.3043 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.6485 -DE/DX = 0.0 ! ! A11 A(6,5,14) 124.0394 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2005 -DE/DX = 0.0 ! ! A13 A(5,6,17) 123.338 -DE/DX = 0.0 ! ! A14 A(7,6,17) 121.4608 -DE/DX = 0.0 ! ! A15 A(6,7,8) 120.2228 -DE/DX = 0.0 ! ! A16 A(6,7,11) 116.4865 -DE/DX = 0.0 ! ! A17 A(8,7,11) 119.8998 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.8036 -DE/DX = 0.0 ! ! A19 A(7,8,12) 120.4019 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.3384 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.0576 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.1522 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.1642 -DE/DX = 0.0 ! ! A24 A(5,14,15) 123.4458 -DE/DX = 0.0 ! ! A25 A(5,14,16) 123.5173 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0367 -DE/DX = 0.0 ! ! A27 A(6,17,18) 123.6752 -DE/DX = 0.0 ! ! A28 A(6,17,19) 123.4099 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9111 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 106.3189 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 68.5877 -DE/DX = 0.0 ! ! D3 D(1,2,4,9) -51.4438 -DE/DX = 0.0 ! ! D4 D(1,2,4,10) -173.9641 -DE/DX = 0.0 ! ! D5 D(2,4,5,6) -68.4337 -DE/DX = 0.0 ! ! D6 D(2,4,5,14) 112.545 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 30.6242 -DE/DX = 0.0 ! ! D8 D(9,4,5,14) -148.397 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -165.1052 -DE/DX = 0.0 ! ! D10 D(10,4,5,14) 15.8735 -DE/DX = 0.0 ! ! D11 D(2,4,9,8) 65.963 -DE/DX = 0.0 ! ! D12 D(2,4,9,13) -104.9794 -DE/DX = 0.0 ! ! D13 D(5,4,9,8) -29.3315 -DE/DX = 0.0 ! ! D14 D(5,4,9,13) 159.7261 -DE/DX = 0.0 ! ! D15 D(10,4,9,8) 167.0425 -DE/DX = 0.0 ! ! D16 D(10,4,9,13) -3.8999 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -4.1556 -DE/DX = 0.0 ! ! D18 D(4,5,6,17) 176.1362 -DE/DX = 0.0 ! ! D19 D(14,5,6,7) 174.8283 -DE/DX = 0.0 ! ! D20 D(14,5,6,17) -4.8799 -DE/DX = 0.0 ! ! D21 D(4,5,14,15) -1.5461 -DE/DX = 0.0 ! ! D22 D(4,5,14,16) 178.275 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 179.5217 -DE/DX = 0.0 ! ! D24 D(6,5,14,16) -0.6571 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -23.6905 -DE/DX = 0.0 ! ! D26 D(5,6,7,11) 177.109 -DE/DX = 0.0 ! ! D27 D(17,6,7,8) 156.0237 -DE/DX = 0.0 ! ! D28 D(17,6,7,11) -3.1769 -DE/DX = 0.0 ! ! D29 D(5,6,17,18) 0.0304 -DE/DX = 0.0 ! ! D30 D(5,6,17,19) 179.2693 -DE/DX = 0.0 ! ! D31 D(7,6,17,18) -179.6601 -DE/DX = 0.0 ! ! D32 D(7,6,17,19) -0.4212 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 26.9143 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -160.8856 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) -174.5934 -DE/DX = 0.0 ! ! D36 D(11,7,8,12) -2.3932 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.2266 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 171.2618 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -172.0568 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -1.0215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.502426 -0.268575 -0.016795 2 8 0 -0.742808 0.930326 -0.405323 3 8 0 -2.867162 -0.364540 0.398352 4 6 0 0.588934 1.647021 0.815962 5 6 0 1.459059 0.458405 0.602028 6 6 0 0.935207 -0.820684 1.152922 7 6 0 -0.325755 -0.707878 1.915370 8 6 0 -0.684286 0.499884 2.498034 9 6 0 -0.218673 1.712198 1.943586 10 1 0 0.806095 2.537656 0.223460 11 1 0 -0.754770 -1.640232 2.287545 12 1 0 -1.423063 0.527980 3.301656 13 1 0 -0.605473 2.660493 2.303183 14 6 0 2.634827 0.577402 -0.029393 15 1 0 3.002757 1.510301 -0.432534 16 1 0 3.314701 -0.248558 -0.185929 17 6 0 1.549729 -2.001423 0.986932 18 1 0 2.473331 -2.124022 0.442118 19 1 0 1.176804 -2.928110 1.395635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471509 0.000000 3 O 1.429706 2.614469 0.000000 4 C 2.955805 1.943895 4.020618 0.000000 5 C 3.111565 2.466917 4.408503 1.488520 0.000000 6 C 2.759550 2.882689 3.903261 2.514560 1.487942 7 C 2.304518 2.871108 2.979593 2.755159 2.504125 8 C 2.753951 2.935674 3.149736 2.401328 2.861902 9 C 3.068319 2.530497 3.703387 1.388530 2.487280 10 H 3.641693 2.319048 4.684671 1.091536 2.212004 11 H 2.783956 3.722828 3.107835 3.844102 3.485151 12 H 3.413637 3.790294 3.363211 3.388076 3.949615 13 H 3.842690 3.216884 4.230182 2.159991 3.464883 14 C 4.222878 3.416767 5.598401 2.458533 1.339882 15 H 4.861473 3.790299 6.217825 2.721025 2.135371 16 H 4.820137 4.230990 6.210496 3.467969 2.136371 17 C 3.650463 3.973569 4.747076 3.776704 2.491410 18 H 4.411341 4.515612 5.623038 4.232195 2.779073 19 H 4.030677 4.670748 4.890821 4.649025 3.489693 6 7 8 9 10 6 C 0.000000 7 C 1.477862 0.000000 8 C 2.485153 1.388068 0.000000 9 C 2.893455 2.422608 1.412059 0.000000 10 H 3.486979 3.831076 3.398152 2.165726 0.000000 11 H 2.194322 1.091719 2.151597 3.412402 4.914417 12 H 3.463726 2.157133 1.091966 2.167321 4.299214 13 H 3.976857 3.402142 2.170808 1.085443 2.516518 14 C 2.498243 3.768168 4.172578 3.650051 2.692729 15 H 3.495987 4.638099 4.816997 4.008032 2.512192 16 H 2.789595 4.228398 4.873984 4.567727 3.771431 17 C 1.341392 2.460222 3.678422 4.222962 4.662523 18 H 2.137699 3.465663 4.591539 4.921167 4.955677 19 H 2.135070 2.730794 4.053404 4.876481 5.602323 11 12 13 14 15 11 H 0.000000 12 H 2.485192 0.000000 13 H 4.303344 2.492592 0.000000 14 C 4.666418 5.250219 4.503301 0.000000 15 H 5.607467 5.873416 4.671874 1.080832 0.000000 16 H 4.961393 5.934027 5.479600 1.081176 1.803249 17 C 2.670723 4.537986 5.301968 2.976691 4.056893 18 H 3.749705 5.512891 5.986166 2.747016 3.775396 19 H 2.486988 4.726181 5.935709 4.055261 5.135738 16 17 18 19 16 H 0.000000 17 C 2.750140 0.000000 18 H 2.149352 1.079303 0.000000 19 H 3.775175 1.079287 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.398022 0.371984 -0.789012 2 8 0 0.652416 -0.838666 -1.168137 3 8 0 2.759201 0.486021 -0.366820 4 6 0 -0.679784 -1.554123 0.053374 5 6 0 -1.560030 -0.376586 -0.179578 6 6 0 -1.051943 0.913825 0.359552 7 6 0 0.205362 0.822121 1.130817 8 6 0 0.571978 -0.375278 1.729618 9 6 0 0.121502 -1.598395 1.186509 10 1 0 -0.884700 -2.453621 -0.530033 11 1 0 0.623062 1.762846 1.494703 12 1 0 1.306062 -0.386889 2.537935 13 1 0 0.515241 -2.538660 1.559416 14 6 0 -2.730708 -0.514314 -0.816622 15 1 0 -3.087133 -1.455349 -1.211098 16 1 0 -3.417563 0.303124 -0.986825 17 6 0 -1.676819 2.086528 0.176167 18 1 0 -2.598214 2.193825 -0.375572 19 1 0 -1.315375 3.021464 0.576306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589541 0.9422135 0.8589834 ********************************************************************** 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 -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22621 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 1 1 S 1S 0.60940 0.10642 0.10001 -0.04460 -0.02016 2 1PX 0.12706 0.26896 -0.26955 -0.00181 0.05264 3 1PY -0.16399 0.07746 -0.24167 0.01689 -0.02021 4 1PZ 0.06225 0.02613 -0.14681 0.04499 -0.02514 5 1D 0 -0.04557 -0.01301 -0.01207 0.00825 -0.00666 6 1D+1 0.04294 0.02582 -0.00207 -0.00744 0.00662 7 1D-1 0.02212 -0.00051 0.02332 -0.00652 -0.00421 8 1D+2 0.03778 0.04196 -0.05628 -0.00152 0.00712 9 1D-2 0.05140 -0.00475 0.04215 -0.00734 0.00321 10 2 O 1S 0.38058 -0.21588 0.61744 -0.07587 0.03558 11 1PX 0.12129 0.03947 0.10595 -0.01916 -0.03746 12 1PY 0.16581 -0.03548 0.17027 -0.03688 -0.03337 13 1PZ 0.08653 -0.05810 0.03300 0.02403 0.02381 14 3 O 1S 0.46259 0.40680 -0.38606 -0.02779 0.07633 15 1PX -0.25079 -0.14057 0.09909 0.01004 -0.00911 16 1PY -0.04845 -0.00709 -0.02097 0.00250 -0.00685 17 1PZ -0.07108 -0.05444 0.01870 0.01522 -0.01371 18 4 C 1S 0.08932 -0.31026 -0.14141 0.10933 0.37108 19 1PX 0.02673 -0.01366 0.03190 0.12450 -0.05112 20 1PY 0.03930 -0.09047 -0.02801 -0.04167 0.01023 21 1PZ 0.01723 -0.04570 -0.04837 0.11699 -0.00385 22 5 C 1S 0.07725 -0.33131 -0.20257 -0.31860 0.28879 23 1PX 0.03661 -0.05966 0.00523 0.13756 -0.07030 24 1PY 0.00484 -0.00400 -0.01203 -0.08997 -0.19274 25 1PZ 0.01455 -0.03319 -0.02211 0.06776 -0.07195 26 6 C 1S 0.09598 -0.31225 -0.20551 -0.29258 -0.33515 27 1PX 0.03575 -0.02283 0.00695 0.14015 -0.05899 28 1PY -0.02634 0.06634 0.01794 -0.06303 -0.17931 29 1PZ 0.00354 -0.00081 -0.00964 0.08620 -0.06565 30 7 C 1S 0.14418 -0.26346 -0.17407 0.14102 -0.34806 31 1PX 0.01458 0.06254 0.03111 0.09306 0.05652 32 1PY -0.04767 0.08563 0.03543 -0.13499 -0.03349 33 1PZ -0.03497 0.02205 -0.00347 0.08533 0.01376 34 8 C 1S 0.13060 -0.26553 -0.16731 0.38707 -0.13407 35 1PX -0.01135 0.06623 0.03447 -0.02425 0.00240 36 1PY 0.01379 0.00098 -0.01108 -0.04458 -0.13033 37 1PZ -0.05639 0.08340 0.03581 -0.05443 0.00748 38 9 C 1S 0.10131 -0.27320 -0.14387 0.35314 0.16289 39 1PX 0.00171 0.03623 0.02178 0.02676 -0.07561 40 1PY 0.04801 -0.09256 -0.04749 0.08848 -0.04918 41 1PZ -0.02358 0.05762 0.00837 0.00734 -0.09752 42 10 H 1S 0.02159 -0.09747 -0.04469 0.02226 0.17206 43 11 H 1S 0.04684 -0.07391 -0.06395 0.03666 -0.16197 44 12 H 1S 0.03847 -0.07349 -0.05421 0.14773 -0.05682 45 13 H 1S 0.02618 -0.07597 -0.04265 0.13015 0.06584 46 14 C 1S 0.01834 -0.14991 -0.12282 -0.34720 0.30610 47 1PX 0.01552 -0.07824 -0.04863 -0.08863 0.09071 48 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04504 49 1PZ 0.00752 -0.04286 -0.03230 -0.05187 0.03916 50 15 H 1S 0.00531 -0.04995 -0.04143 -0.11961 0.14042 51 16 H 1S 0.00558 -0.05137 -0.04639 -0.15121 0.08968 52 17 C 1S 0.02727 -0.13594 -0.11826 -0.31356 -0.33671 53 1PX 0.01407 -0.03618 -0.02339 -0.02111 -0.08536 54 1PY -0.01847 0.07562 0.05397 0.10385 0.07288 55 1PZ 0.00299 -0.00848 -0.00910 0.00722 -0.03914 56 18 H 1S 0.00721 -0.04806 -0.04419 -0.14004 -0.10425 57 19 H 1S 0.00969 -0.04321 -0.04040 -0.10477 -0.14794 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02968 -0.05009 0.48302 0.18353 2 1PX -0.03575 0.03719 0.00144 -0.07599 -0.00604 3 1PY 0.00530 -0.05087 0.02058 0.04414 0.00630 4 1PZ 0.02399 -0.05018 0.04854 0.00853 -0.00186 5 1D 0 0.00807 -0.00297 0.00465 0.00742 0.00293 6 1D+1 -0.00348 0.00693 -0.00345 -0.00859 0.00190 7 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 8 1D+2 -0.00693 -0.00902 -0.00032 -0.01230 0.00126 9 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 10 2 O 1S -0.03831 0.04955 0.10068 -0.46685 -0.17072 11 1PX 0.03844 0.07465 -0.06035 0.15654 0.00906 12 1PY 0.04796 0.00617 -0.09022 0.24148 0.09273 13 1PZ -0.03248 -0.03577 0.01858 0.06520 0.03341 14 3 O 1S -0.07650 0.00486 0.03255 -0.46370 -0.18811 15 1PX -0.00414 0.01111 0.01133 -0.22386 -0.10932 16 1PY 0.00241 -0.01338 0.00991 -0.00801 -0.01131 17 1PZ 0.01260 -0.01124 0.02393 -0.05706 -0.02905 18 4 C 1S -0.33716 -0.19087 0.25704 0.01035 0.12444 19 1PX -0.09979 0.10034 -0.00882 0.02745 -0.19029 20 1PY 0.07610 -0.08584 -0.18254 -0.07801 0.11417 21 1PZ -0.08858 0.09585 -0.09854 0.12724 -0.14075 22 5 C 1S 0.11433 -0.15248 -0.23525 -0.09434 0.19072 23 1PX -0.19102 -0.21740 -0.07344 -0.05181 0.08647 24 1PY 0.01447 0.05178 -0.27505 -0.00452 -0.16357 25 1PZ -0.09955 -0.09091 -0.11058 -0.01133 -0.00694 26 6 C 1S -0.13668 -0.13256 -0.22265 -0.01138 -0.20526 27 1PX 0.08556 -0.19028 0.12509 0.08281 -0.15210 28 1PY -0.14358 0.18819 0.25560 0.04200 -0.01524 29 1PZ 0.03760 -0.06491 0.12038 0.01181 -0.10734 30 7 C 1S 0.27444 -0.24970 0.27637 0.03104 -0.13717 31 1PX 0.11087 0.08294 0.11758 0.00697 0.19288 32 1PY -0.09730 -0.06288 0.14271 0.07551 -0.14517 33 1PZ 0.10493 0.08885 0.10129 -0.12696 0.12185 34 8 C 1S 0.29097 0.27485 -0.05402 -0.15733 0.20190 35 1PX 0.03892 0.05561 0.02954 -0.02270 0.10865 36 1PY 0.18130 -0.22782 0.22436 -0.04610 0.08961 37 1PZ 0.02145 0.06798 -0.00068 -0.07959 0.08431 38 9 C 1S -0.25406 0.31609 -0.10312 0.12737 -0.23281 39 1PX 0.10200 0.13686 -0.08784 -0.03472 -0.00719 40 1PY 0.12116 0.02048 -0.09796 -0.09385 0.15080 41 1PZ 0.15128 0.15804 -0.14987 -0.04447 0.01534 42 10 H 1S -0.14886 -0.08235 0.24119 -0.00380 0.06482 43 11 H 1S 0.11845 -0.10620 0.24489 0.03010 -0.06853 44 12 H 1S 0.15101 0.17474 -0.01385 -0.11613 0.17397 45 13 H 1S -0.12289 0.19086 -0.04567 0.08869 -0.18383 46 14 C 1S 0.36799 0.26033 0.17633 0.10769 -0.22133 47 1PX 0.01916 -0.08248 -0.11022 -0.07719 0.20029 48 1PY 0.00186 0.03997 -0.12436 -0.01248 -0.03570 49 1PZ 0.01033 -0.03103 -0.08885 -0.03640 0.08857 50 15 H 1S 0.16218 0.12235 0.18652 0.08041 -0.14876 51 16 H 1S 0.15698 0.17646 0.08392 0.07624 -0.19597 52 17 C 1S -0.31832 0.32228 0.18890 -0.03297 0.23909 53 1PX -0.02455 -0.07424 0.01265 0.03135 -0.14374 54 1PY 0.02426 0.04527 0.17898 0.01036 0.16590 55 1PZ -0.00797 -0.03193 0.03869 0.00522 -0.06502 56 18 H 1S -0.12582 0.20261 0.08859 -0.02822 0.20766 57 19 H 1S -0.14104 0.15066 0.19038 -0.00373 0.15953 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 1 1 S 1S -0.04482 0.02678 -0.06435 0.04711 -0.02756 2 1PX -0.04497 0.01619 -0.01340 -0.13920 -0.32979 3 1PY -0.02536 0.01390 -0.03409 0.16482 -0.18595 4 1PZ 0.08924 0.11880 -0.03133 0.37489 0.03874 5 1D 0 -0.00048 0.00587 0.00424 0.01051 0.00125 6 1D+1 -0.00698 -0.00234 0.00041 0.00452 -0.00198 7 1D-1 -0.01288 -0.01427 0.01515 -0.03004 0.01072 8 1D+2 0.00107 0.00133 -0.01895 0.02442 -0.05887 9 1D-2 0.00368 -0.00881 0.00339 0.00576 0.03266 10 2 O 1S -0.02231 0.02100 0.01672 0.08216 -0.25915 11 1PX -0.04838 -0.04874 0.10722 -0.35984 0.10627 12 1PY 0.00073 -0.11712 0.04647 -0.12876 0.44974 13 1PZ 0.12380 0.10708 -0.06705 0.28541 0.21312 14 3 O 1S 0.05702 -0.07669 0.07432 -0.02914 0.33220 15 1PX 0.03922 -0.09257 0.09416 -0.14362 0.45364 16 1PY -0.01049 -0.00730 0.00009 0.10524 -0.06807 17 1PZ 0.05963 0.04840 0.02230 0.24992 0.28048 18 4 C 1S -0.01959 0.09418 -0.12961 -0.10184 0.04283 19 1PX 0.13305 0.20466 0.04230 0.13306 -0.05172 20 1PY 0.20440 -0.23603 0.06885 0.13829 0.00167 21 1PZ 0.13771 -0.01687 0.23024 -0.21508 0.02385 22 5 C 1S -0.10334 -0.06976 0.18706 0.04969 -0.00993 23 1PX 0.12874 -0.01832 -0.19201 0.06273 0.10259 24 1PY 0.02652 0.31616 0.04816 0.01706 -0.00381 25 1PZ 0.08540 0.01133 -0.01189 -0.18024 0.00408 26 6 C 1S -0.09976 0.02616 -0.20394 -0.05250 0.00967 27 1PX 0.05170 -0.22617 0.00408 0.13458 0.01262 28 1PY -0.13608 -0.09902 -0.15455 -0.00268 0.00205 29 1PZ 0.01244 -0.17693 0.01693 -0.14181 -0.10035 30 7 C 1S -0.02100 0.01775 0.19869 -0.00623 -0.02192 31 1PX -0.04028 0.23096 0.13747 0.13680 0.08545 32 1PY -0.28382 -0.08680 0.15158 0.12881 0.05495 33 1PZ -0.06873 0.11496 0.11161 -0.24853 -0.05056 34 8 C 1S -0.03605 0.01079 -0.17105 -0.06847 -0.00835 35 1PX -0.21685 0.13290 -0.10653 0.15208 0.15646 36 1PY 0.05250 0.25675 0.09988 -0.18483 0.02354 37 1PZ -0.29300 0.01487 -0.11524 -0.09926 0.09077 38 9 C 1S -0.05226 -0.06447 0.17660 0.04259 -0.02844 39 1PX -0.12415 -0.04558 -0.05873 0.27189 0.00271 40 1PY 0.30008 -0.15709 -0.19111 -0.01438 -0.09631 41 1PZ -0.18103 -0.22288 -0.01373 0.05140 -0.02284 42 10 H 1S -0.18366 0.15475 -0.20201 -0.06565 0.01305 43 11 H 1S -0.18850 0.03511 0.24729 0.05767 0.02992 44 12 H 1S -0.25735 0.07048 -0.19352 -0.01325 0.12142 45 13 H 1S -0.25814 -0.00492 0.17995 0.10753 0.03753 46 14 C 1S 0.08661 -0.01821 -0.04829 0.00251 -0.00427 47 1PX -0.24740 -0.10935 0.25794 0.10728 -0.07024 48 1PY 0.03870 0.31748 0.16756 0.01292 -0.04032 49 1PZ -0.11411 -0.00903 0.20687 -0.04965 -0.07100 50 15 H 1S 0.09852 -0.15655 -0.23339 -0.02009 0.05798 51 16 H 1S 0.18335 0.20037 -0.06832 -0.03342 0.01885 52 17 C 1S 0.09137 -0.04688 0.03388 0.00579 0.00103 53 1PX -0.17101 -0.19065 -0.18118 0.03878 -0.00475 54 1PY 0.19105 -0.22775 0.26220 0.11600 -0.03569 55 1PZ -0.06942 -0.16653 -0.04581 -0.06555 -0.06949 56 18 H 1S 0.18205 0.13005 0.15260 0.01075 0.02476 57 19 H 1S 0.09572 -0.22933 0.12394 0.06439 -0.03866 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 1 1 S 1S 0.08380 0.00287 0.10274 0.04556 0.01765 2 1PX -0.05108 0.02254 -0.18416 -0.07610 -0.04473 3 1PY 0.26128 0.09146 0.29537 0.06955 0.12626 4 1PZ -0.22074 -0.02560 -0.15129 -0.07995 0.05238 5 1D 0 -0.00459 -0.00824 0.00582 -0.00754 0.00091 6 1D+1 0.00502 0.01033 0.00524 -0.00599 0.02154 7 1D-1 0.02484 0.00605 0.03030 0.00417 0.00905 8 1D+2 0.04153 0.01002 0.01768 0.00298 0.00737 9 1D-2 0.03834 0.02298 0.06941 0.02538 0.04159 10 2 O 1S 0.06391 0.05251 0.02833 -0.03300 0.05501 11 1PX -0.22410 -0.07816 -0.23850 -0.07250 -0.09827 12 1PY 0.13470 0.00714 0.23940 0.11106 0.02677 13 1PZ -0.27266 -0.00748 -0.20885 0.00288 -0.00493 14 3 O 1S 0.02620 -0.03031 0.11474 0.05552 -0.00249 15 1PX 0.01949 -0.06188 0.13249 0.08941 -0.07634 16 1PY 0.26582 0.11160 0.40082 0.11186 0.21158 17 1PZ -0.18421 -0.03824 -0.05301 -0.04795 0.08914 18 4 C 1S 0.02770 0.05375 -0.02172 0.08925 -0.05843 19 1PX -0.11915 0.07935 0.02043 0.07234 0.14884 20 1PY 0.04977 0.35227 -0.11316 -0.08450 0.02907 21 1PZ -0.06487 0.27595 -0.00861 -0.00064 0.21457 22 5 C 1S 0.02464 0.02876 -0.07791 -0.00657 0.04389 23 1PX 0.28651 0.10860 -0.15742 -0.12179 -0.02607 24 1PY 0.06495 -0.10046 -0.03864 0.05877 0.11789 25 1PZ 0.11788 0.08720 -0.18268 -0.08107 0.07465 26 6 C 1S 0.01062 -0.04797 -0.03309 -0.04110 0.04608 27 1PX 0.12808 -0.17914 -0.06590 0.10308 -0.08191 28 1PY -0.27230 0.16221 0.21228 0.05934 -0.08438 29 1PZ -0.01737 -0.09125 -0.10238 0.04484 -0.01966 30 7 C 1S 0.03438 -0.06155 0.02835 -0.07222 -0.08708 31 1PX -0.07764 0.21610 0.10956 -0.07334 0.03753 32 1PY 0.09727 0.37093 -0.15688 0.03654 -0.28057 33 1PZ -0.03841 0.14254 0.00401 -0.05824 0.05397 34 8 C 1S -0.01956 -0.02960 0.03577 0.06214 0.00078 35 1PX 0.05693 0.10395 -0.16387 0.04336 0.13689 36 1PY -0.02879 -0.10244 0.04070 -0.09809 0.33611 37 1PZ 0.18686 0.13985 -0.23061 0.07246 0.11141 38 9 C 1S -0.00165 0.04561 0.04401 -0.04622 -0.00803 39 1PX 0.01795 -0.18595 -0.02092 -0.06424 -0.13066 40 1PY -0.16135 0.18981 0.10870 0.18238 -0.31298 41 1PZ 0.15023 -0.16340 -0.00449 -0.10082 -0.19556 42 10 H 1S 0.03000 -0.30706 0.05821 0.08034 -0.16101 43 11 H 1S 0.05101 0.28634 -0.05461 -0.04173 -0.19693 44 12 H 1S 0.11862 0.11315 -0.19423 0.09803 0.13390 45 13 H 1S 0.13699 -0.17901 -0.05149 -0.18181 0.11092 46 14 C 1S -0.00956 0.01145 -0.00639 0.03470 0.03105 47 1PX -0.26273 -0.11236 0.19375 0.02294 0.02254 48 1PY 0.07606 -0.02655 -0.07429 0.50514 -0.22499 49 1PZ -0.14354 -0.03234 0.02699 0.10708 0.00592 50 15 H 1S 0.05176 0.04943 -0.01117 -0.33563 0.15496 51 16 H 1S 0.18074 0.04715 -0.13331 0.25350 -0.13951 52 17 C 1S -0.00806 -0.01150 0.02048 -0.03595 0.02599 53 1PX -0.20083 0.08104 0.00423 0.29594 0.23062 54 1PY 0.20186 -0.20164 -0.24709 0.21320 0.16060 55 1PZ -0.11655 0.00755 -0.10519 0.20562 0.20212 56 18 H 1S 0.18196 -0.07455 0.02008 -0.23972 -0.20814 57 19 H 1S 0.04646 -0.10211 -0.17310 0.23799 0.22667 21 22 23 24 25 O O O O O Eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 1 1 S 1S -0.00034 -0.02414 -0.00770 0.01852 0.01470 2 1PX -0.08399 0.00690 -0.01346 -0.00774 0.05703 3 1PY 0.08783 -0.05938 -0.01146 0.02805 0.05117 4 1PZ 0.26142 0.01879 -0.00828 -0.01243 0.00137 5 1D 0 0.03518 0.00550 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838670 Mulliken charges: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.122893 5 C -0.008095 6 C 0.099460 7 C -0.349745 8 C 0.003180 9 C -0.353725 10 H 0.145135 11 H 0.171418 12 H 0.146570 13 H 0.172588 14 C -0.327562 15 H 0.158191 16 H 0.160328 17 C -0.400757 18 H 0.161898 19 H 0.161330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.268028 5 C -0.008095 6 C 0.099460 7 C -0.178327 8 C 0.149750 9 C -0.181137 14 C -0.009043 17 C -0.077529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4744 Y= 0.3392 Z= 0.0825 Tot= 2.4989 N-N= 3.477646989076D+02 E-N=-6.237571810007D+02 KE=-3.449006272074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170716 -0.928076 2 O -1.109351 -1.039702 3 O -1.070060 -0.910451 4 O -1.018437 -1.022797 5 O -0.994996 -1.003379 6 O -0.902398 -0.909149 7 O -0.850868 -0.862410 8 O -0.774930 -0.775816 9 O -0.749826 -0.639457 10 O -0.719562 -0.713578 11 O -0.636361 -0.628323 12 O -0.612127 -0.580055 13 O -0.603503 -0.608386 14 O -0.586171 -0.493893 15 O -0.547622 -0.401904 16 O -0.543857 -0.468406 17 O -0.528233 -0.520684 18 O -0.521164 -0.435052 19 O -0.514944 -0.520525 20 O -0.494122 -0.478161 21 O -0.473574 -0.384969 22 O -0.457192 -0.441334 23 O -0.444283 -0.383797 24 O -0.437597 -0.394210 25 O -0.426611 -0.333321 26 O -0.405894 -0.387204 27 O -0.375560 -0.363641 28 O -0.350525 -0.278947 29 O -0.314151 -0.337405 30 V -0.032878 -0.297157 31 V -0.015000 -0.161584 32 V 0.014991 -0.156458 33 V 0.024350 -0.268594 34 V 0.047544 -0.207627 35 V 0.079099 -0.202522 36 V 0.097068 -0.079947 37 V 0.130773 -0.220404 38 V 0.134642 -0.223520 39 V 0.148238 -0.239214 40 V 0.163227 -0.183412 41 V 0.169315 -0.213333 42 V 0.184606 -0.243110 43 V 0.193198 -0.210266 44 V 0.202714 -0.185512 45 V 0.207490 -0.241331 46 V 0.209033 -0.240914 47 V 0.211122 -0.227789 48 V 0.215961 -0.239440 49 V 0.219389 -0.240668 50 V 0.221907 -0.234883 51 V 0.226215 -0.247091 52 V 0.233672 -0.249053 53 V 0.269970 -0.070496 54 V 0.280098 -0.125984 55 V 0.285788 -0.105894 56 V 0.291391 -0.109248 57 V 0.322457 -0.042687 Total kinetic energy from orbitals=-3.449006272074D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|S,-1.5024262065,-0.2685 752581,-0.0167951457|O,-0.7428078099,0.930325737,-0.4053231458|O,-2.86 71616187,-0.3645396749,0.3983521496|C,0.5889341342,1.6470206199,0.8159 62134|C,1.4590585568,0.458404565,0.6020282503|C,0.9352070133,-0.820684 3683,1.1529215893|C,-0.3257548871,-0.7078783422,1.9153697134|C,-0.6842 864475,0.4998844186,2.4980335795|C,-0.2186734015,1.7121978591,1.943586 4716|H,0.8060954079,2.5376564644,0.223460028|H,-0.7547695395,-1.640231 5532,2.287544682|H,-1.4230634821,0.5279801548,3.3016562694|H,-0.605472 978,2.660493179,2.3031829787|C,2.6348267562,0.5774017524,-0.029392727| H,3.0027569618,1.5103014745,-0.4325337682|H,3.3147011597,-0.2485576195 ,-0.185929035|C,1.5497286913,-2.0014226234,0.9869323552|H,2.4733314086 ,-2.1240223106,0.442117754|H,1.1768043311,-2.9281100044,1.3956348667|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.786e-009|RMSF=8 .672e-006|Dipole=0.97196,-0.142466,0.0399611|PG=C01 [X(C8H8O2S1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:16:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\tsoptafterfreeze_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.5024262065,-0.2685752581,-0.0167951457 O,0,-0.7428078099,0.930325737,-0.4053231458 O,0,-2.8671616187,-0.3645396749,0.3983521496 C,0,0.5889341342,1.6470206199,0.815962134 C,0,1.4590585568,0.458404565,0.6020282503 C,0,0.9352070133,-0.8206843683,1.1529215893 C,0,-0.3257548871,-0.7078783422,1.9153697134 C,0,-0.6842864475,0.4998844186,2.4980335795 C,0,-0.2186734015,1.7121978591,1.9435864716 H,0,0.8060954079,2.5376564644,0.223460028 H,0,-0.7547695395,-1.6402315532,2.287544682 H,0,-1.4230634821,0.5279801548,3.3016562694 H,0,-0.605472978,2.660493179,2.3031829787 C,0,2.6348267562,0.5774017524,-0.029392727 H,0,3.0027569618,1.5103014745,-0.4325337682 H,0,3.3147011597,-0.2485576195,-0.185929035 C,0,1.5497286913,-2.0014226234,0.9869323552 H,0,2.4733314086,-2.1240223106,0.442117754 H,0,1.1768043311,-2.9281100044,1.3956348667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4297 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.9439 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4779 calculate D2E/DX2 analytically ! ! R10 R(6,17) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3881 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4121 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.092 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6172 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 119.2197 calculate D2E/DX2 analytically ! ! A3 A(2,4,5) 90.9036 calculate D2E/DX2 analytically ! ! A4 A(2,4,9) 97.415 calculate D2E/DX2 analytically ! ! A5 A(2,4,10) 95.5145 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 119.6166 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 117.2091 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 121.2139 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 115.3043 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.6485 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 124.0394 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.2005 calculate D2E/DX2 analytically ! ! A13 A(5,6,17) 123.338 calculate D2E/DX2 analytically ! ! A14 A(7,6,17) 121.4608 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 120.2228 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 116.4865 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 119.8998 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.8036 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 120.4019 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 119.3384 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.0576 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.1522 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.1642 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 123.4458 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 123.5173 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0367 calculate D2E/DX2 analytically ! ! A27 A(6,17,18) 123.6752 calculate D2E/DX2 analytically ! ! A28 A(6,17,19) 123.4099 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9111 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 106.3189 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,5) 68.5877 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,9) -51.4438 calculate D2E/DX2 analytically ! ! D4 D(1,2,4,10) -173.9641 calculate D2E/DX2 analytically ! ! D5 D(2,4,5,6) -68.4337 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,14) 112.545 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 30.6242 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,14) -148.397 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -165.1052 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,14) 15.8735 calculate D2E/DX2 analytically ! ! D11 D(2,4,9,8) 65.963 calculate D2E/DX2 analytically ! ! D12 D(2,4,9,13) -104.9794 calculate D2E/DX2 analytically ! ! D13 D(5,4,9,8) -29.3315 calculate D2E/DX2 analytically ! ! D14 D(5,4,9,13) 159.7261 calculate D2E/DX2 analytically ! ! D15 D(10,4,9,8) 167.0425 calculate D2E/DX2 analytically ! ! D16 D(10,4,9,13) -3.8999 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -4.1556 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,17) 176.1362 calculate D2E/DX2 analytically ! ! D19 D(14,5,6,7) 174.8283 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,17) -4.8799 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,15) -1.5461 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,16) 178.275 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,15) 179.5217 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,16) -0.6571 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -23.6905 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,11) 177.109 calculate D2E/DX2 analytically ! ! D27 D(17,6,7,8) 156.0237 calculate D2E/DX2 analytically ! ! D28 D(17,6,7,11) -3.1769 calculate D2E/DX2 analytically ! ! D29 D(5,6,17,18) 0.0304 calculate D2E/DX2 analytically ! ! D30 D(5,6,17,19) 179.2693 calculate D2E/DX2 analytically ! ! D31 D(7,6,17,18) -179.6601 calculate D2E/DX2 analytically ! ! D32 D(7,6,17,19) -0.4212 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 26.9143 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -160.8856 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) -174.5934 calculate D2E/DX2 analytically ! ! D36 D(11,7,8,12) -2.3932 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.2266 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 171.2618 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -172.0568 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -1.0215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.502426 -0.268575 -0.016795 2 8 0 -0.742808 0.930326 -0.405323 3 8 0 -2.867162 -0.364540 0.398352 4 6 0 0.588934 1.647021 0.815962 5 6 0 1.459059 0.458405 0.602028 6 6 0 0.935207 -0.820684 1.152922 7 6 0 -0.325755 -0.707878 1.915370 8 6 0 -0.684286 0.499884 2.498034 9 6 0 -0.218673 1.712198 1.943586 10 1 0 0.806095 2.537656 0.223460 11 1 0 -0.754770 -1.640232 2.287545 12 1 0 -1.423063 0.527980 3.301656 13 1 0 -0.605473 2.660493 2.303183 14 6 0 2.634827 0.577402 -0.029393 15 1 0 3.002757 1.510301 -0.432534 16 1 0 3.314701 -0.248558 -0.185929 17 6 0 1.549729 -2.001423 0.986932 18 1 0 2.473331 -2.124022 0.442118 19 1 0 1.176804 -2.928110 1.395635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471509 0.000000 3 O 1.429706 2.614469 0.000000 4 C 2.955805 1.943895 4.020618 0.000000 5 C 3.111565 2.466917 4.408503 1.488520 0.000000 6 C 2.759550 2.882689 3.903261 2.514560 1.487942 7 C 2.304518 2.871108 2.979593 2.755159 2.504125 8 C 2.753951 2.935674 3.149736 2.401328 2.861902 9 C 3.068319 2.530497 3.703387 1.388530 2.487280 10 H 3.641693 2.319048 4.684671 1.091536 2.212004 11 H 2.783956 3.722828 3.107835 3.844102 3.485151 12 H 3.413637 3.790294 3.363211 3.388076 3.949615 13 H 3.842690 3.216884 4.230182 2.159991 3.464883 14 C 4.222878 3.416767 5.598401 2.458533 1.339882 15 H 4.861473 3.790299 6.217825 2.721025 2.135371 16 H 4.820137 4.230990 6.210496 3.467969 2.136371 17 C 3.650463 3.973569 4.747076 3.776704 2.491410 18 H 4.411341 4.515612 5.623038 4.232195 2.779073 19 H 4.030677 4.670748 4.890821 4.649025 3.489693 6 7 8 9 10 6 C 0.000000 7 C 1.477862 0.000000 8 C 2.485153 1.388068 0.000000 9 C 2.893455 2.422608 1.412059 0.000000 10 H 3.486979 3.831076 3.398152 2.165726 0.000000 11 H 2.194322 1.091719 2.151597 3.412402 4.914417 12 H 3.463726 2.157133 1.091966 2.167321 4.299214 13 H 3.976857 3.402142 2.170808 1.085443 2.516518 14 C 2.498243 3.768168 4.172578 3.650051 2.692729 15 H 3.495987 4.638099 4.816997 4.008032 2.512192 16 H 2.789595 4.228398 4.873984 4.567727 3.771431 17 C 1.341392 2.460222 3.678422 4.222962 4.662523 18 H 2.137699 3.465663 4.591539 4.921167 4.955677 19 H 2.135070 2.730794 4.053404 4.876481 5.602323 11 12 13 14 15 11 H 0.000000 12 H 2.485192 0.000000 13 H 4.303344 2.492592 0.000000 14 C 4.666418 5.250219 4.503301 0.000000 15 H 5.607467 5.873416 4.671874 1.080832 0.000000 16 H 4.961393 5.934027 5.479600 1.081176 1.803249 17 C 2.670723 4.537986 5.301968 2.976691 4.056893 18 H 3.749705 5.512891 5.986166 2.747016 3.775396 19 H 2.486988 4.726181 5.935709 4.055261 5.135738 16 17 18 19 16 H 0.000000 17 C 2.750140 0.000000 18 H 2.149352 1.079303 0.000000 19 H 3.775175 1.079287 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.398022 0.371984 -0.789012 2 8 0 0.652416 -0.838666 -1.168137 3 8 0 2.759201 0.486021 -0.366820 4 6 0 -0.679784 -1.554123 0.053374 5 6 0 -1.560030 -0.376586 -0.179578 6 6 0 -1.051943 0.913825 0.359552 7 6 0 0.205362 0.822121 1.130817 8 6 0 0.571978 -0.375278 1.729618 9 6 0 0.121502 -1.598395 1.186509 10 1 0 -0.884700 -2.453621 -0.530033 11 1 0 0.623062 1.762846 1.494703 12 1 0 1.306062 -0.386889 2.537935 13 1 0 0.515241 -2.538660 1.559416 14 6 0 -2.730708 -0.514314 -0.816622 15 1 0 -3.087133 -1.455349 -1.211098 16 1 0 -3.417563 0.303124 -0.986825 17 6 0 -1.676819 2.086528 0.176167 18 1 0 -2.598214 2.193825 -0.375572 19 1 0 -1.315375 3.021464 0.576306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589541 0.9422135 0.8589834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.641878061844 0.702948119579 -1.491016492259 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 1.232886668016 -1.584848542976 -2.207459852647 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 5.214133938818 0.918447122617 -0.693189551160 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -1.284606327625 -2.936866611648 0.100862354001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -2.948028764636 -0.711643586771 -0.339352761212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.987884341829 1.726879341200 0.679454229808 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.388078534607 1.553582953040 2.136935037380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 1.080880908755 -0.709172940659 3.268504281113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 0.229605742498 -3.020529255488 2.242176841263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.671840874945 -4.636671017358 -1.001616449423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 1.177416929365 3.331296272571 2.824579520762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 2.468099000644 -0.731114172759 4.796001469898 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 45 - 45 0.973663776267 -4.797372052833 2.946869367360 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 C14 Shell 14 SP 6 bf 46 - 49 -5.160290958158 -0.971912153055 -1.543192690547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.833836077118 -2.750210998529 -2.288644400577 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 51 - 51 -6.458257249647 0.572820834558 -1.864829355172 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 C17 Shell 17 SP 6 bf 52 - 55 -3.168729566751 3.942966303864 0.332907088031 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 H18 Shell 18 S 6 bf 56 - 56 -4.909912386534 4.145728049514 -0.709727961289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.485698323374 5.709740231556 1.089060636024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7646989076 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\tsoptafterfreeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063885505E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22621 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10935 -1.07006 -1.01844 -0.99500 1 1 S 1S 0.60940 0.10642 0.10001 -0.04460 -0.02016 2 1PX 0.12706 0.26896 -0.26955 -0.00181 0.05264 3 1PY -0.16399 0.07746 -0.24167 0.01689 -0.02021 4 1PZ 0.06225 0.02613 -0.14681 0.04499 -0.02514 5 1D 0 -0.04557 -0.01301 -0.01207 0.00825 -0.00666 6 1D+1 0.04294 0.02582 -0.00207 -0.00744 0.00662 7 1D-1 0.02212 -0.00051 0.02332 -0.00652 -0.00421 8 1D+2 0.03778 0.04196 -0.05628 -0.00152 0.00712 9 1D-2 0.05140 -0.00475 0.04215 -0.00734 0.00321 10 2 O 1S 0.38058 -0.21588 0.61744 -0.07587 0.03558 11 1PX 0.12129 0.03947 0.10595 -0.01916 -0.03746 12 1PY 0.16581 -0.03548 0.17027 -0.03688 -0.03337 13 1PZ 0.08653 -0.05810 0.03300 0.02403 0.02381 14 3 O 1S 0.46259 0.40680 -0.38606 -0.02779 0.07633 15 1PX -0.25079 -0.14057 0.09909 0.01004 -0.00911 16 1PY -0.04845 -0.00709 -0.02097 0.00250 -0.00685 17 1PZ -0.07108 -0.05444 0.01870 0.01522 -0.01371 18 4 C 1S 0.08932 -0.31026 -0.14141 0.10933 0.37108 19 1PX 0.02673 -0.01366 0.03190 0.12450 -0.05112 20 1PY 0.03930 -0.09047 -0.02801 -0.04167 0.01023 21 1PZ 0.01723 -0.04570 -0.04837 0.11699 -0.00385 22 5 C 1S 0.07725 -0.33131 -0.20257 -0.31860 0.28879 23 1PX 0.03661 -0.05966 0.00523 0.13756 -0.07030 24 1PY 0.00484 -0.00400 -0.01203 -0.08997 -0.19274 25 1PZ 0.01455 -0.03319 -0.02211 0.06776 -0.07195 26 6 C 1S 0.09598 -0.31225 -0.20551 -0.29258 -0.33515 27 1PX 0.03575 -0.02283 0.00695 0.14015 -0.05899 28 1PY -0.02634 0.06634 0.01794 -0.06303 -0.17931 29 1PZ 0.00354 -0.00081 -0.00964 0.08620 -0.06565 30 7 C 1S 0.14418 -0.26346 -0.17407 0.14102 -0.34806 31 1PX 0.01458 0.06254 0.03111 0.09306 0.05652 32 1PY -0.04767 0.08563 0.03543 -0.13499 -0.03349 33 1PZ -0.03497 0.02205 -0.00347 0.08533 0.01376 34 8 C 1S 0.13060 -0.26553 -0.16731 0.38707 -0.13407 35 1PX -0.01135 0.06623 0.03447 -0.02425 0.00240 36 1PY 0.01379 0.00098 -0.01108 -0.04458 -0.13033 37 1PZ -0.05639 0.08340 0.03581 -0.05443 0.00748 38 9 C 1S 0.10131 -0.27320 -0.14387 0.35314 0.16289 39 1PX 0.00171 0.03623 0.02178 0.02676 -0.07561 40 1PY 0.04801 -0.09256 -0.04749 0.08848 -0.04918 41 1PZ -0.02358 0.05762 0.00837 0.00734 -0.09752 42 10 H 1S 0.02159 -0.09747 -0.04469 0.02226 0.17206 43 11 H 1S 0.04684 -0.07391 -0.06395 0.03666 -0.16197 44 12 H 1S 0.03847 -0.07349 -0.05421 0.14773 -0.05682 45 13 H 1S 0.02618 -0.07597 -0.04265 0.13015 0.06584 46 14 C 1S 0.01834 -0.14991 -0.12282 -0.34720 0.30610 47 1PX 0.01552 -0.07824 -0.04863 -0.08863 0.09071 48 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04504 49 1PZ 0.00752 -0.04286 -0.03230 -0.05187 0.03916 50 15 H 1S 0.00531 -0.04995 -0.04143 -0.11961 0.14042 51 16 H 1S 0.00558 -0.05137 -0.04639 -0.15121 0.08968 52 17 C 1S 0.02727 -0.13594 -0.11826 -0.31356 -0.33671 53 1PX 0.01407 -0.03618 -0.02339 -0.02111 -0.08536 54 1PY -0.01847 0.07562 0.05397 0.10385 0.07288 55 1PZ 0.00299 -0.00848 -0.00910 0.00722 -0.03914 56 18 H 1S 0.00721 -0.04806 -0.04419 -0.14004 -0.10425 57 19 H 1S 0.00969 -0.04321 -0.04040 -0.10477 -0.14794 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02968 -0.05009 0.48302 0.18353 2 1PX -0.03575 0.03719 0.00144 -0.07599 -0.00604 3 1PY 0.00530 -0.05087 0.02058 0.04414 0.00630 4 1PZ 0.02399 -0.05018 0.04854 0.00853 -0.00186 5 1D 0 0.00807 -0.00297 0.00465 0.00742 0.00293 6 1D+1 -0.00348 0.00693 -0.00345 -0.00859 0.00190 7 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 8 1D+2 -0.00693 -0.00902 -0.00032 -0.01230 0.00126 9 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 10 2 O 1S -0.03831 0.04955 0.10068 -0.46685 -0.17072 11 1PX 0.03844 0.07465 -0.06035 0.15654 0.00906 12 1PY 0.04796 0.00617 -0.09022 0.24148 0.09273 13 1PZ -0.03248 -0.03577 0.01858 0.06520 0.03341 14 3 O 1S -0.07650 0.00486 0.03255 -0.46370 -0.18811 15 1PX -0.00414 0.01111 0.01133 -0.22386 -0.10932 16 1PY 0.00241 -0.01338 0.00991 -0.00801 -0.01131 17 1PZ 0.01260 -0.01124 0.02393 -0.05706 -0.02905 18 4 C 1S -0.33716 -0.19087 0.25704 0.01035 0.12444 19 1PX -0.09979 0.10034 -0.00882 0.02745 -0.19029 20 1PY 0.07610 -0.08584 -0.18254 -0.07801 0.11417 21 1PZ -0.08858 0.09585 -0.09854 0.12724 -0.14075 22 5 C 1S 0.11433 -0.15248 -0.23525 -0.09434 0.19072 23 1PX -0.19102 -0.21740 -0.07344 -0.05181 0.08647 24 1PY 0.01447 0.05178 -0.27505 -0.00452 -0.16357 25 1PZ -0.09955 -0.09091 -0.11058 -0.01133 -0.00694 26 6 C 1S -0.13668 -0.13256 -0.22265 -0.01138 -0.20526 27 1PX 0.08556 -0.19028 0.12509 0.08281 -0.15210 28 1PY -0.14358 0.18819 0.25560 0.04200 -0.01524 29 1PZ 0.03760 -0.06491 0.12038 0.01181 -0.10734 30 7 C 1S 0.27444 -0.24970 0.27637 0.03104 -0.13717 31 1PX 0.11087 0.08294 0.11758 0.00697 0.19288 32 1PY -0.09730 -0.06288 0.14271 0.07551 -0.14517 33 1PZ 0.10493 0.08885 0.10129 -0.12696 0.12185 34 8 C 1S 0.29097 0.27485 -0.05402 -0.15733 0.20190 35 1PX 0.03892 0.05561 0.02954 -0.02270 0.10865 36 1PY 0.18130 -0.22782 0.22436 -0.04610 0.08961 37 1PZ 0.02145 0.06798 -0.00068 -0.07959 0.08431 38 9 C 1S -0.25406 0.31609 -0.10312 0.12737 -0.23281 39 1PX 0.10200 0.13686 -0.08784 -0.03472 -0.00719 40 1PY 0.12116 0.02048 -0.09796 -0.09385 0.15080 41 1PZ 0.15128 0.15804 -0.14987 -0.04447 0.01534 42 10 H 1S -0.14886 -0.08235 0.24119 -0.00380 0.06482 43 11 H 1S 0.11845 -0.10620 0.24489 0.03010 -0.06853 44 12 H 1S 0.15101 0.17474 -0.01385 -0.11613 0.17397 45 13 H 1S -0.12289 0.19086 -0.04567 0.08869 -0.18383 46 14 C 1S 0.36799 0.26033 0.17633 0.10769 -0.22133 47 1PX 0.01916 -0.08248 -0.11022 -0.07719 0.20029 48 1PY 0.00186 0.03997 -0.12436 -0.01248 -0.03570 49 1PZ 0.01033 -0.03103 -0.08885 -0.03640 0.08857 50 15 H 1S 0.16218 0.12235 0.18652 0.08041 -0.14876 51 16 H 1S 0.15698 0.17646 0.08392 0.07624 -0.19597 52 17 C 1S -0.31832 0.32228 0.18890 -0.03297 0.23909 53 1PX -0.02455 -0.07424 0.01265 0.03135 -0.14374 54 1PY 0.02426 0.04527 0.17898 0.01036 0.16590 55 1PZ -0.00797 -0.03193 0.03869 0.00522 -0.06502 56 18 H 1S -0.12582 0.20261 0.08859 -0.02822 0.20766 57 19 H 1S -0.14104 0.15066 0.19038 -0.00373 0.15953 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54762 1 1 S 1S -0.04482 0.02678 -0.06435 0.04711 -0.02756 2 1PX -0.04497 0.01619 -0.01340 -0.13920 -0.32979 3 1PY -0.02536 0.01390 -0.03409 0.16482 -0.18595 4 1PZ 0.08924 0.11880 -0.03133 0.37489 0.03874 5 1D 0 -0.00048 0.00587 0.00424 0.01051 0.00125 6 1D+1 -0.00698 -0.00234 0.00041 0.00452 -0.00198 7 1D-1 -0.01288 -0.01427 0.01515 -0.03004 0.01072 8 1D+2 0.00107 0.00133 -0.01895 0.02442 -0.05887 9 1D-2 0.00368 -0.00881 0.00339 0.00576 0.03266 10 2 O 1S -0.02231 0.02100 0.01672 0.08216 -0.25915 11 1PX -0.04838 -0.04874 0.10722 -0.35984 0.10627 12 1PY 0.00073 -0.11712 0.04647 -0.12876 0.44974 13 1PZ 0.12380 0.10708 -0.06705 0.28541 0.21312 14 3 O 1S 0.05702 -0.07669 0.07432 -0.02914 0.33220 15 1PX 0.03922 -0.09257 0.09416 -0.14362 0.45364 16 1PY -0.01049 -0.00730 0.00009 0.10524 -0.06807 17 1PZ 0.05963 0.04840 0.02230 0.24992 0.28048 18 4 C 1S -0.01959 0.09418 -0.12961 -0.10184 0.04283 19 1PX 0.13305 0.20466 0.04230 0.13306 -0.05172 20 1PY 0.20440 -0.23603 0.06885 0.13829 0.00167 21 1PZ 0.13771 -0.01687 0.23024 -0.21508 0.02385 22 5 C 1S -0.10334 -0.06976 0.18706 0.04969 -0.00993 23 1PX 0.12874 -0.01832 -0.19201 0.06273 0.10259 24 1PY 0.02652 0.31616 0.04816 0.01706 -0.00381 25 1PZ 0.08540 0.01133 -0.01189 -0.18024 0.00408 26 6 C 1S -0.09976 0.02616 -0.20394 -0.05250 0.00967 27 1PX 0.05170 -0.22617 0.00408 0.13458 0.01262 28 1PY -0.13608 -0.09902 -0.15455 -0.00268 0.00205 29 1PZ 0.01244 -0.17693 0.01693 -0.14181 -0.10035 30 7 C 1S -0.02100 0.01775 0.19869 -0.00623 -0.02192 31 1PX -0.04028 0.23096 0.13747 0.13680 0.08545 32 1PY -0.28382 -0.08680 0.15158 0.12881 0.05495 33 1PZ -0.06873 0.11496 0.11161 -0.24853 -0.05056 34 8 C 1S -0.03605 0.01079 -0.17105 -0.06847 -0.00835 35 1PX -0.21685 0.13290 -0.10653 0.15208 0.15646 36 1PY 0.05250 0.25675 0.09988 -0.18483 0.02354 37 1PZ -0.29300 0.01487 -0.11524 -0.09926 0.09077 38 9 C 1S -0.05226 -0.06447 0.17660 0.04259 -0.02844 39 1PX -0.12415 -0.04558 -0.05873 0.27189 0.00271 40 1PY 0.30008 -0.15709 -0.19111 -0.01438 -0.09631 41 1PZ -0.18103 -0.22288 -0.01373 0.05140 -0.02284 42 10 H 1S -0.18366 0.15475 -0.20201 -0.06565 0.01305 43 11 H 1S -0.18850 0.03511 0.24729 0.05767 0.02992 44 12 H 1S -0.25735 0.07048 -0.19352 -0.01325 0.12142 45 13 H 1S -0.25814 -0.00492 0.17995 0.10753 0.03753 46 14 C 1S 0.08661 -0.01821 -0.04829 0.00251 -0.00427 47 1PX -0.24740 -0.10935 0.25794 0.10728 -0.07024 48 1PY 0.03870 0.31748 0.16756 0.01292 -0.04032 49 1PZ -0.11411 -0.00903 0.20687 -0.04965 -0.07100 50 15 H 1S 0.09852 -0.15655 -0.23339 -0.02009 0.05798 51 16 H 1S 0.18335 0.20037 -0.06832 -0.03342 0.01885 52 17 C 1S 0.09137 -0.04688 0.03388 0.00579 0.00103 53 1PX -0.17101 -0.19065 -0.18118 0.03878 -0.00475 54 1PY 0.19105 -0.22775 0.26220 0.11600 -0.03569 55 1PZ -0.06942 -0.16653 -0.04581 -0.06555 -0.06949 56 18 H 1S 0.18205 0.13005 0.15260 0.01075 0.02476 57 19 H 1S 0.09572 -0.22933 0.12394 0.06439 -0.03866 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52116 -0.51494 -0.49412 1 1 S 1S 0.08380 0.00287 0.10274 0.04556 0.01765 2 1PX -0.05108 0.02254 -0.18416 -0.07610 -0.04473 3 1PY 0.26128 0.09146 0.29537 0.06955 0.12626 4 1PZ -0.22074 -0.02560 -0.15129 -0.07995 0.05238 5 1D 0 -0.00459 -0.00824 0.00582 -0.00754 0.00091 6 1D+1 0.00502 0.01033 0.00524 -0.00599 0.02154 7 1D-1 0.02484 0.00605 0.03030 0.00417 0.00905 8 1D+2 0.04153 0.01002 0.01768 0.00298 0.00737 9 1D-2 0.03834 0.02298 0.06941 0.02538 0.04159 10 2 O 1S 0.06391 0.05251 0.02833 -0.03300 0.05501 11 1PX -0.22410 -0.07816 -0.23850 -0.07250 -0.09827 12 1PY 0.13470 0.00714 0.23940 0.11106 0.02677 13 1PZ -0.27266 -0.00748 -0.20885 0.00288 -0.00493 14 3 O 1S 0.02620 -0.03031 0.11474 0.05552 -0.00249 15 1PX 0.01949 -0.06188 0.13249 0.08941 -0.07634 16 1PY 0.26582 0.11160 0.40082 0.11186 0.21158 17 1PZ -0.18421 -0.03824 -0.05301 -0.04795 0.08914 18 4 C 1S 0.02770 0.05375 -0.02172 0.08925 -0.05843 19 1PX -0.11915 0.07935 0.02043 0.07234 0.14884 20 1PY 0.04977 0.35227 -0.11316 -0.08450 0.02907 21 1PZ -0.06487 0.27595 -0.00861 -0.00064 0.21457 22 5 C 1S 0.02464 0.02876 -0.07791 -0.00657 0.04389 23 1PX 0.28651 0.10860 -0.15742 -0.12179 -0.02607 24 1PY 0.06495 -0.10046 -0.03864 0.05877 0.11789 25 1PZ 0.11788 0.08720 -0.18268 -0.08107 0.07465 26 6 C 1S 0.01062 -0.04797 -0.03309 -0.04110 0.04608 27 1PX 0.12808 -0.17914 -0.06590 0.10308 -0.08191 28 1PY -0.27230 0.16221 0.21228 0.05934 -0.08438 29 1PZ -0.01737 -0.09125 -0.10238 0.04484 -0.01966 30 7 C 1S 0.03438 -0.06155 0.02835 -0.07222 -0.08708 31 1PX -0.07764 0.21610 0.10956 -0.07334 0.03753 32 1PY 0.09727 0.37093 -0.15688 0.03654 -0.28057 33 1PZ -0.03841 0.14254 0.00401 -0.05824 0.05397 34 8 C 1S -0.01956 -0.02960 0.03577 0.06214 0.00078 35 1PX 0.05693 0.10395 -0.16387 0.04336 0.13689 36 1PY -0.02879 -0.10244 0.04070 -0.09809 0.33611 37 1PZ 0.18686 0.13985 -0.23061 0.07246 0.11141 38 9 C 1S -0.00165 0.04561 0.04401 -0.04622 -0.00803 39 1PX 0.01795 -0.18595 -0.02092 -0.06424 -0.13066 40 1PY -0.16135 0.18981 0.10870 0.18238 -0.31298 41 1PZ 0.15023 -0.16340 -0.00449 -0.10082 -0.19556 42 10 H 1S 0.03000 -0.30706 0.05821 0.08034 -0.16101 43 11 H 1S 0.05101 0.28634 -0.05461 -0.04173 -0.19693 44 12 H 1S 0.11862 0.11315 -0.19423 0.09803 0.13390 45 13 H 1S 0.13699 -0.17901 -0.05149 -0.18181 0.11092 46 14 C 1S -0.00956 0.01145 -0.00639 0.03470 0.03105 47 1PX -0.26273 -0.11236 0.19375 0.02294 0.02254 48 1PY 0.07606 -0.02655 -0.07429 0.50514 -0.22499 49 1PZ -0.14354 -0.03234 0.02699 0.10708 0.00592 50 15 H 1S 0.05176 0.04943 -0.01117 -0.33563 0.15496 51 16 H 1S 0.18074 0.04715 -0.13331 0.25350 -0.13951 52 17 C 1S -0.00806 -0.01150 0.02048 -0.03595 0.02599 53 1PX -0.20083 0.08104 0.00423 0.29594 0.23062 54 1PY 0.20186 -0.20164 -0.24709 0.21320 0.16060 55 1PZ -0.11655 0.00755 -0.10519 0.20562 0.20212 56 18 H 1S 0.18196 -0.07455 0.02008 -0.23972 -0.20814 57 19 H 1S 0.04646 -0.10211 -0.17310 0.23799 0.22667 21 22 23 24 25 O O O O O Eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42661 1 1 S 1S -0.00034 -0.02414 -0.00770 0.01852 0.01470 2 1PX -0.08399 0.00690 -0.01346 -0.00774 0.05703 3 1PY 0.08783 -0.05938 -0.01146 0.02805 0.05117 4 1PZ 0.26142 0.01879 -0.00828 -0.01243 0.00137 5 1D 0 0.03518 0.00550 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838670 Mulliken charges: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.122893 5 C -0.008095 6 C 0.099460 7 C -0.349745 8 C 0.003180 9 C -0.353725 10 H 0.145135 11 H 0.171418 12 H 0.146570 13 H 0.172588 14 C -0.327562 15 H 0.158191 16 H 0.160328 17 C -0.400757 18 H 0.161898 19 H 0.161330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189921 2 O -0.624231 3 O -0.628796 4 C 0.268028 5 C -0.008095 6 C 0.099460 7 C -0.178327 8 C 0.149750 9 C -0.181137 14 C -0.009043 17 C -0.077529 APT charges: 1 1 S 1.275761 2 O -0.566412 3 O -0.762095 4 C 0.339046 5 C -0.023582 6 C 0.219186 7 C -0.612458 8 C 0.309536 9 C -0.744506 10 H 0.145188 11 H 0.185970 12 H 0.163271 13 H 0.217059 14 C -0.397890 15 H 0.215833 16 H 0.166716 17 C -0.519267 18 H 0.170380 19 H 0.218237 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275761 2 O -0.566412 3 O -0.762095 4 C 0.484235 5 C -0.023582 6 C 0.219186 7 C -0.426488 8 C 0.472807 9 C -0.527447 14 C -0.015341 17 C -0.130650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4744 Y= 0.3392 Z= 0.0825 Tot= 2.4989 N-N= 3.477646989076D+02 E-N=-6.237571810263D+02 KE=-3.449006272155D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170716 -0.928076 2 O -1.109351 -1.039702 3 O -1.070060 -0.910451 4 O -1.018437 -1.022797 5 O -0.994996 -1.003379 6 O -0.902398 -0.909149 7 O -0.850868 -0.862410 8 O -0.774930 -0.775816 9 O -0.749826 -0.639457 10 O -0.719562 -0.713578 11 O -0.636361 -0.628323 12 O -0.612127 -0.580055 13 O -0.603503 -0.608386 14 O -0.586171 -0.493893 15 O -0.547622 -0.401904 16 O -0.543857 -0.468406 17 O -0.528233 -0.520684 18 O -0.521164 -0.435052 19 O -0.514944 -0.520525 20 O -0.494122 -0.478161 21 O -0.473574 -0.384969 22 O -0.457192 -0.441334 23 O -0.444283 -0.383797 24 O -0.437597 -0.394210 25 O -0.426611 -0.333321 26 O -0.405894 -0.387204 27 O -0.375560 -0.363641 28 O -0.350525 -0.278947 29 O -0.314151 -0.337405 30 V -0.032878 -0.297157 31 V -0.015000 -0.161584 32 V 0.014991 -0.156458 33 V 0.024350 -0.268594 34 V 0.047544 -0.207627 35 V 0.079099 -0.202522 36 V 0.097068 -0.079947 37 V 0.130773 -0.220404 38 V 0.134642 -0.223520 39 V 0.148238 -0.239214 40 V 0.163227 -0.183412 41 V 0.169315 -0.213333 42 V 0.184606 -0.243110 43 V 0.193198 -0.210266 44 V 0.202714 -0.185512 45 V 0.207490 -0.241331 46 V 0.209033 -0.240914 47 V 0.211122 -0.227789 48 V 0.215961 -0.239440 49 V 0.219389 -0.240668 50 V 0.221907 -0.234883 51 V 0.226215 -0.247091 52 V 0.233672 -0.249053 53 V 0.269970 -0.070496 54 V 0.280098 -0.125984 55 V 0.285788 -0.105894 56 V 0.291391 -0.109248 57 V 0.322457 -0.042687 Total kinetic energy from orbitals=-3.449006272155D+01 Exact polarizability: 120.751 11.421 119.321 18.425 3.485 76.851 Approx polarizability: 95.255 15.582 98.087 20.913 3.371 65.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.6750 -0.8111 -0.6339 -0.2106 0.3378 0.8748 Low frequencies --- 1.5488 57.4154 91.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2610052 41.3609311 34.4020146 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.6750 57.4154 91.9301 Red. masses -- 9.1973 3.7857 7.4132 Frc consts -- 1.1153 0.0074 0.0369 IR Inten -- 35.5845 0.1063 6.8358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 2 8 -0.27 -0.16 0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 3 8 -0.02 -0.04 0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 6 0.35 0.17 -0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 5 6 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 6 6 0.01 0.02 -0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 7 6 0.20 -0.01 -0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 8 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 9 6 0.07 0.05 0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 10 1 0.28 0.10 -0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 11 1 0.11 -0.04 -0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 12 1 -0.19 0.05 0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 13 1 -0.24 -0.03 0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 14 6 0.00 -0.02 0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 15 1 0.04 -0.02 -0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 16 1 -0.08 -0.05 0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 6 -0.01 0.01 0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 18 1 -0.05 0.00 0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 0.01 0.01 -0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.8162 175.9373 223.1091 Red. masses -- 6.3138 10.7355 5.6732 Frc consts -- 0.0791 0.1958 0.1664 IR Inten -- 4.2304 6.3304 16.4843 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 0.04 0.11 0.05 2 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 -0.06 0.16 0.08 3 8 0.09 0.22 0.04 -0.34 0.12 0.55 0.06 0.06 0.05 4 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 -0.11 0.16 5 6 -0.06 0.04 -0.05 0.04 0.02 0.03 -0.10 -0.08 0.03 6 6 -0.04 0.03 -0.05 0.06 0.03 0.00 0.04 -0.09 -0.09 7 6 0.01 0.01 -0.14 0.11 0.02 -0.10 0.19 -0.08 -0.29 8 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 0.10 -0.05 -0.13 9 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 -0.12 -0.06 0.10 10 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 -0.21 -0.13 0.20 11 1 0.07 0.01 -0.19 0.16 0.02 -0.15 0.23 -0.07 -0.35 12 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 0.19 -0.02 -0.21 13 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 -0.21 -0.07 0.20 14 6 -0.19 0.03 0.18 0.05 0.07 0.01 -0.06 -0.01 -0.06 15 1 -0.26 0.03 0.25 0.00 0.08 0.02 -0.14 -0.01 0.01 16 1 -0.24 0.02 0.33 0.09 0.10 -0.01 0.06 0.06 -0.22 17 6 -0.15 0.01 0.17 0.10 0.05 0.01 0.05 -0.07 0.00 18 1 -0.23 0.01 0.30 0.08 0.08 0.05 -0.06 -0.05 0.19 19 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 0.18 -0.07 -0.11 7 8 9 A A A Frequencies -- 261.7880 307.3779 329.3016 Red. masses -- 4.4649 12.7329 2.6946 Frc consts -- 0.1803 0.7088 0.1722 IR Inten -- 0.1895 57.4976 7.4978 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 2 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 3 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 4 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 5 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 6 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.07 -0.04 0.01 7 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 8 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 9 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 10 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 11 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 12 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 14 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 15 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 19 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 10 11 12 A A A Frequencies -- 340.2419 402.0586 429.1378 Red. masses -- 11.7654 2.5726 3.0363 Frc consts -- 0.8025 0.2450 0.3295 IR Inten -- 82.0175 0.1833 7.8939 Atom AN X Y Z X Y Z X Y Z 1 16 -0.19 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 2 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 3 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 4 6 -0.01 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 5 6 0.16 -0.01 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 6 6 0.15 0.03 -0.21 0.04 0.12 0.08 -0.11 -0.04 0.19 7 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 8 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 9 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 10 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 11 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 12 1 -0.17 0.11 0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 13 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.01 0.02 -0.05 15 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 16 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 13 14 15 A A A Frequencies -- 454.9306 492.4431 550.1918 Red. masses -- 2.7996 3.6308 3.5548 Frc consts -- 0.3414 0.5188 0.6340 IR Inten -- 7.2985 3.6499 2.4920 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 2 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 3 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 4 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 5 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 6 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 7 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 8 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 9 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 10 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 11 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 12 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 17 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 16 17 18 A A A Frequencies -- 599.2613 604.6253 721.5905 Red. masses -- 1.1492 1.4055 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5380 3.9922 4.1431 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.04 -0.02 0.03 0.00 0.03 0.06 0.05 0.05 -0.01 5 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 6 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 7 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 8 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 9 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 10 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 11 1 0.12 0.00 -0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 12 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 13 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 14 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 15 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 16 1 -0.16 -0.08 0.30 -0.31 -0.12 0.54 -0.07 -0.03 0.03 17 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 18 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 19 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7372 824.2745 840.9677 Red. masses -- 1.3369 5.2217 3.0403 Frc consts -- 0.4838 2.0903 1.2669 IR Inten -- 115.6590 0.1226 1.2011 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 8 0.03 0.07 0.06 0.00 -0.01 -0.02 -0.01 -0.01 0.00 3 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.02 0.01 0.01 0.09 0.10 0.14 -0.04 0.18 0.03 5 6 0.01 -0.01 -0.02 -0.04 0.08 -0.15 0.09 0.11 0.05 6 6 0.01 0.01 -0.02 0.04 -0.04 0.15 -0.02 -0.15 -0.03 7 6 0.00 -0.02 0.01 0.06 0.21 0.02 -0.12 -0.06 -0.09 8 6 -0.03 0.01 0.04 -0.19 0.01 -0.24 -0.06 0.02 -0.04 9 6 -0.06 -0.02 0.03 0.11 -0.27 0.13 -0.05 0.02 0.01 10 1 0.40 0.14 -0.34 0.16 0.19 -0.04 -0.21 0.22 0.02 11 1 0.31 -0.01 -0.36 0.03 0.12 0.25 -0.31 0.02 -0.04 12 1 0.32 -0.04 -0.28 -0.27 0.14 -0.14 0.07 0.14 -0.16 13 1 0.41 0.04 -0.31 0.25 -0.16 0.19 0.14 -0.01 -0.29 14 6 0.00 0.00 -0.01 -0.14 0.02 -0.06 0.13 0.07 0.09 15 1 -0.01 0.01 -0.02 -0.08 -0.07 0.06 0.40 -0.10 0.21 16 1 -0.02 0.00 0.06 -0.29 -0.12 -0.08 -0.01 -0.10 -0.02 17 6 0.00 0.01 0.00 0.09 -0.08 0.04 0.04 -0.18 -0.01 18 1 -0.04 -0.01 0.05 0.11 -0.30 -0.06 0.06 0.08 0.05 19 1 -0.01 0.02 -0.02 -0.02 0.02 -0.13 0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5440 920.2810 945.9466 Red. masses -- 2.6207 1.4087 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6602 4.4328 7.6756 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 2 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 3 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 4 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 5 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 6 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 7 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 8 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 9 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 10 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 11 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 12 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 14 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 18 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 19 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 25 26 27 A A A Frequencies -- 950.0778 981.8031 988.0850 Red. masses -- 1.5576 1.6261 1.5645 Frc consts -- 0.8284 0.9235 0.8999 IR Inten -- 3.4824 13.5717 44.0022 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 2 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 3 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 4 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 5 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 6 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 7 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 8 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 9 6 0.00 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 10 1 -0.14 -0.03 0.13 -0.35 -0.21 0.41 -0.36 -0.20 0.41 11 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.29 12 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.36 0.03 0.31 13 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 14 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 16 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 18 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0117 1039.1652 1137.3182 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1697 115.9233 13.2647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 5 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 6 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.08 0.00 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 10 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 11 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 12 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 18 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 19 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 31 32 33 A A A Frequencies -- 1146.7124 1160.5124 1182.5608 Red. masses -- 1.4849 11.1738 1.0783 Frc consts -- 1.1504 8.8665 0.8885 IR Inten -- 40.9762 200.8728 2.6799 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 3 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 4 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 5 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 6 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 7 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 8 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 9 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 10 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 11 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 12 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 15 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5063 1305.5554 1328.9092 Red. masses -- 1.3882 1.3338 1.2450 Frc consts -- 1.2667 1.3394 1.2954 IR Inten -- 0.3014 15.3404 17.5390 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 5 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 6 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 7 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 8 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 9 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 10 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 11 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 12 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 13 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 14 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 15 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 16 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 17 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 18 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 19 1 -0.11 0.09 -0.05 0.33 -0.20 0.16 0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2582 1371.2823 1435.2377 Red. masses -- 1.3858 2.4111 4.2113 Frc consts -- 1.4754 2.6713 5.1111 IR Inten -- 5.1700 31.9557 6.5312 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 -0.16 0.13 -0.15 5 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 0.03 -0.13 -0.01 6 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 0.11 0.06 0.07 7 6 -0.06 0.00 -0.04 0.03 0.06 0.01 -0.19 0.13 -0.17 8 6 0.00 0.04 -0.01 0.03 0.02 0.04 0.13 0.12 0.16 9 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 10 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 0.19 -0.21 0.19 11 1 0.09 -0.10 0.07 0.33 -0.18 0.24 0.26 -0.19 0.27 12 1 -0.02 -0.29 0.00 0.03 0.03 0.03 0.08 -0.44 0.14 13 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 0.24 0.04 0.32 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 0.01 0.01 0.01 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 -0.05 -0.08 -0.05 17 6 0.02 -0.06 0.00 0.06 -0.05 0.03 0.01 -0.03 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 0.03 0.12 0.04 19 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.9027 1604.8021 1763.8654 Red. masses -- 10.2183 8.7233 9.9429 Frc consts -- 13.5443 13.2365 18.2261 IR Inten -- 258.7024 48.8593 7.6617 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 5 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 6 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 7 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 8 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 9 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 10 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 11 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 12 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 13 1 -0.10 0.00 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 14 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 15 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.09 0.06 16 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.08 -0.10 0.02 17 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 18 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 19 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.1582 2723.4118 2729.5660 Red. masses -- 9.8048 1.0945 1.0945 Frc consts -- 18.0606 4.7830 4.8045 IR Inten -- 7.0830 37.1331 41.5700 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 0.01 0.00 11 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 0.06 0.14 0.05 12 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.05 13 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 14 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 -0.01 0.00 15 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 0.03 0.06 0.03 16 1 -0.16 0.21 -0.04 -0.48 0.51 -0.13 -0.05 0.05 -0.01 17 6 0.12 -0.22 0.04 -0.01 0.00 0.00 0.06 0.04 0.05 18 1 0.12 -0.01 0.07 0.06 -0.01 0.04 -0.61 0.12 -0.35 19 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 -0.19 -0.60 -0.23 46 47 48 A A A Frequencies -- 2736.1527 2739.2692 2750.0730 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7330 4.7823 IR Inten -- 101.5906 34.8273 135.0673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 8 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 9 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 11 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 12 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2355 2780.2935 2790.1313 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5099 217.5459 151.8272 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 11 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 12 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 14 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 18 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 19 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.661521915.427082101.01995 X 0.99861 -0.02359 0.04718 Y 0.02257 0.99950 0.02197 Z -0.04767 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55895 0.94221 0.85898 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.9 (Joules/Mol) 82.43306 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.61 132.27 209.80 253.13 321.00 (Kelvin) 376.65 442.25 473.79 489.53 578.47 617.43 654.54 708.51 791.60 862.20 869.92 1038.21 1127.62 1185.95 1209.96 1242.45 1324.08 1361.00 1366.95 1412.59 1421.63 1476.20 1495.13 1636.35 1649.86 1669.72 1701.44 1790.56 1878.40 1912.00 1934.09 1972.97 2064.98 2158.02 2308.95 2537.81 2543.98 3918.38 3927.23 3936.71 3941.19 3956.74 3984.31 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095632 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.775 27.526 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.102946D-43 -43.987390 -101.284708 Total V=0 0.273143D+17 16.436391 37.846188 Vib (Bot) 0.155636D-57 -57.807889 -133.107583 Vib (Bot) 1 0.359770D+01 0.556025 1.280295 Vib (Bot) 2 0.223578D+01 0.349429 0.804589 Vib (Bot) 3 0.139224D+01 0.143713 0.330912 Vib (Bot) 4 0.114319D+01 0.058118 0.133821 Vib (Bot) 5 0.885416D+00 -0.052852 -0.121697 Vib (Bot) 6 0.741289D+00 -0.130013 -0.299365 Vib (Bot) 7 0.616114D+00 -0.210339 -0.484324 Vib (Bot) 8 0.567645D+00 -0.245923 -0.566259 Vib (Bot) 9 0.545661D+00 -0.263077 -0.605758 Vib (Bot) 10 0.442641D+00 -0.353949 -0.814997 Vib (Bot) 11 0.406294D+00 -0.391160 -0.900679 Vib (Bot) 12 0.375440D+00 -0.425459 -0.979656 Vib (Bot) 13 0.335982D+00 -0.473684 -1.090697 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254635 Vib (Bot) 15 0.249362D+00 -0.603169 -1.388848 Vib (Bot) 16 0.245787D+00 -0.609441 -1.403290 Vib (V=0) 0.412944D+03 2.615891 6.023312 Vib (V=0) 1 0.413228D+01 0.616190 1.418829 Vib (V=0) 2 0.279100D+01 0.445761 1.026402 Vib (V=0) 3 0.197930D+01 0.296511 0.682742 Vib (V=0) 4 0.174775D+01 0.242479 0.558329 Vib (V=0) 5 0.151684D+01 0.180940 0.416629 Vib (V=0) 6 0.139415D+01 0.144310 0.332287 Vib (V=0) 7 0.129347D+01 0.111757 0.257329 Vib (V=0) 8 0.125645D+01 0.099146 0.228293 Vib (V=0) 9 0.124010D+01 0.093456 0.215191 Vib (V=0) 10 0.116778D+01 0.067361 0.155105 Vib (V=0) 11 0.114426D+01 0.058526 0.134760 Vib (V=0) 12 0.112526D+01 0.051255 0.118018 Vib (V=0) 13 0.110240D+01 0.042339 0.097488 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105873D+01 0.024786 0.057072 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772654D+06 5.887985 13.557587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001683 -0.000005888 -0.000007303 2 8 0.000018367 0.000024966 0.000010237 3 8 -0.000000462 0.000000329 -0.000000015 4 6 -0.000012541 -0.000014185 -0.000011938 5 6 0.000021634 0.000005050 -0.000023370 6 6 -0.000021232 -0.000000439 0.000006104 7 6 0.000005677 -0.000017204 0.000014713 8 6 -0.000002894 0.000013595 -0.000002322 9 6 -0.000006309 -0.000008297 0.000007097 10 1 -0.000004457 -0.000001064 -0.000001860 11 1 0.000003049 -0.000002831 0.000006146 12 1 0.000000308 0.000000722 -0.000000867 13 1 0.000001232 -0.000000302 -0.000000502 14 6 -0.000002395 -0.000003183 0.000006000 15 1 -0.000000238 0.000000114 0.000000038 16 1 -0.000001414 0.000000189 0.000000502 17 6 0.000001066 0.000006599 -0.000003374 18 1 -0.000001007 0.000001304 0.000000768 19 1 -0.000000069 0.000000524 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024966 RMS 0.000008670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022409 RMS 0.000007098 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 --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06079 0.07780 0.07991 0.08516 0.08589 Eigenvalues --- 0.09252 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14121 0.14727 0.14867 0.16122 Eigenvalues --- 0.18476 0.22917 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27651 0.27936 0.28115 Eigenvalues --- 0.28718 0.36840 0.37730 0.39068 0.45013 Eigenvalues --- 0.49932 0.53980 0.61822 0.75672 0.76879 Eigenvalues --- 0.83827 Eigenvectors required to have negative eigenvalues: R3 R1 D33 D25 D34 1 -0.77746 0.21980 0.18897 -0.18251 0.16067 R13 R11 D13 R5 D7 1 -0.15878 0.15199 -0.14966 0.14620 0.14242 Angle between quadratic step and forces= 69.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039366 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78075 0.00000 0.00000 -0.00002 -0.00002 2.78073 R2 2.70175 0.00000 0.00000 -0.00004 -0.00004 2.70171 R3 3.67343 -0.00002 0.00000 -0.00038 -0.00038 3.67305 R4 2.81290 0.00000 0.00000 0.00002 0.00002 2.81291 R5 2.62394 0.00001 0.00000 -0.00001 -0.00001 2.62393 R6 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R7 2.81180 0.00001 0.00000 0.00004 0.00004 2.81185 R8 2.53201 -0.00001 0.00000 -0.00002 -0.00002 2.53199 R9 2.79276 0.00000 0.00000 -0.00006 -0.00006 2.79270 R10 2.53486 -0.00001 0.00000 0.00001 0.00001 2.53487 R11 2.62307 0.00001 0.00000 -0.00007 -0.00007 2.62300 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 2.66841 0.00000 0.00000 0.00002 0.00002 2.66843 R14 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R15 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05119 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R19 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.24479 0.00000 0.00000 0.00007 0.00007 2.24486 A2 2.08078 0.00002 0.00000 0.00000 0.00000 2.08077 A3 1.58657 0.00000 0.00000 0.00015 0.00015 1.58672 A4 1.70021 0.00002 0.00000 0.00003 0.00003 1.70025 A5 1.66704 -0.00002 0.00000 -0.00014 -0.00014 1.66690 A6 2.08770 -0.00001 0.00000 0.00000 0.00000 2.08770 A7 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A8 2.11558 0.00000 0.00000 -0.00002 -0.00002 2.11557 A9 2.01244 -0.00001 0.00000 -0.00006 -0.00006 2.01237 A10 2.10571 0.00001 0.00000 0.00005 0.00005 2.10577 A11 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A12 2.01063 0.00002 0.00000 0.00010 0.00010 2.01072 A13 2.15265 -0.00002 0.00000 -0.00011 -0.00011 2.15254 A14 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A15 2.09828 -0.00001 0.00000 0.00009 0.00009 2.09838 A16 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A17 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A18 2.09097 0.00000 0.00000 0.00004 0.00004 2.09101 A19 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A20 2.08285 0.00000 0.00000 -0.00004 -0.00004 2.08281 A21 2.06049 0.00001 0.00000 0.00003 0.00003 2.06052 A22 2.11450 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A23 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A27 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 D1 1.85561 0.00000 0.00000 0.00026 0.00026 1.85587 D2 1.19708 -0.00001 0.00000 -0.00025 -0.00025 1.19683 D3 -0.89786 0.00000 0.00000 -0.00027 -0.00027 -0.89814 D4 -3.03625 0.00000 0.00000 -0.00023 -0.00023 -3.03648 D5 -1.19439 -0.00002 0.00000 0.00007 0.00007 -1.19432 D6 1.96428 -0.00002 0.00000 0.00022 0.00022 1.96450 D7 0.53449 0.00000 0.00000 0.00020 0.00020 0.53469 D8 -2.59002 0.00000 0.00000 0.00035 0.00035 -2.58967 D9 -2.88163 0.00000 0.00000 0.00014 0.00014 -2.88149 D10 0.27705 0.00000 0.00000 0.00030 0.00030 0.27734 D11 1.15127 0.00001 0.00000 0.00024 0.00024 1.15151 D12 -1.83224 0.00001 0.00000 0.00023 0.00023 -1.83201 D13 -0.51193 0.00000 0.00000 0.00004 0.00004 -0.51189 D14 2.78775 0.00000 0.00000 0.00003 0.00003 2.78777 D15 2.91544 0.00000 0.00000 0.00009 0.00009 2.91553 D16 -0.06807 0.00000 0.00000 0.00008 0.00008 -0.06798 D17 -0.07253 -0.00001 0.00000 -0.00056 -0.00056 -0.07309 D18 3.07416 0.00000 0.00000 -0.00059 -0.00059 3.07357 D19 3.05133 -0.00001 0.00000 -0.00072 -0.00072 3.05061 D20 -0.08517 0.00000 0.00000 -0.00075 -0.00075 -0.08592 D21 -0.02698 0.00000 0.00000 -0.00011 -0.00011 -0.02709 D22 3.11149 0.00000 0.00000 -0.00010 -0.00010 3.11138 D23 3.13325 0.00000 0.00000 0.00006 0.00006 3.13331 D24 -0.01147 0.00000 0.00000 0.00006 0.00006 -0.01140 D25 -0.41348 0.00001 0.00000 0.00073 0.00073 -0.41275 D26 3.09113 0.00001 0.00000 0.00027 0.00027 3.09140 D27 2.72313 0.00000 0.00000 0.00076 0.00076 2.72388 D28 -0.05545 0.00000 0.00000 0.00030 0.00030 -0.05515 D29 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D30 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D31 -3.13566 0.00000 0.00000 -0.00005 -0.00005 -3.13571 D32 -0.00735 0.00000 0.00000 -0.00005 -0.00005 -0.00740 D33 0.46974 -0.00001 0.00000 -0.00051 -0.00051 0.46924 D34 -2.80798 0.00000 0.00000 -0.00041 -0.00041 -2.80839 D35 -3.04723 -0.00001 0.00000 -0.00003 -0.00003 -3.04726 D36 -0.04177 0.00000 0.00000 0.00007 0.00007 -0.04170 D37 0.00395 0.00000 0.00000 0.00010 0.00010 0.00406 D38 2.98908 0.00000 0.00000 0.00011 0.00011 2.98920 D39 -3.00296 0.00000 0.00000 0.00000 0.00000 -3.00296 D40 -0.01783 0.00000 0.00000 0.00001 0.00001 -0.01782 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.407336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,4) 1.9439 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3885 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4879 -DE/DX = 0.0 ! ! R8 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4779 -DE/DX = 0.0 ! ! R10 R(6,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4121 -DE/DX = 0.0 ! ! R14 R(8,12) 1.092 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6172 -DE/DX = 0.0 ! ! A2 A(1,2,4) 119.2197 -DE/DX = 0.0 ! ! A3 A(2,4,5) 90.9036 -DE/DX = 0.0 ! ! A4 A(2,4,9) 97.415 -DE/DX = 0.0 ! ! A5 A(2,4,10) 95.5145 -DE/DX = 0.0 ! ! A6 A(5,4,9) 119.6166 -DE/DX = 0.0 ! ! A7 A(5,4,10) 117.2091 -DE/DX = 0.0 ! ! A8 A(9,4,10) 121.2139 -DE/DX = 0.0 ! ! A9 A(4,5,6) 115.3043 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.6485 -DE/DX = 0.0 ! ! A11 A(6,5,14) 124.0394 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2005 -DE/DX = 0.0 ! ! A13 A(5,6,17) 123.338 -DE/DX = 0.0 ! ! A14 A(7,6,17) 121.4608 -DE/DX = 0.0 ! ! A15 A(6,7,8) 120.2228 -DE/DX = 0.0 ! ! A16 A(6,7,11) 116.4865 -DE/DX = 0.0 ! ! A17 A(8,7,11) 119.8998 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.8036 -DE/DX = 0.0 ! ! A19 A(7,8,12) 120.4019 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.3384 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.0576 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.1522 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.1642 -DE/DX = 0.0 ! ! A24 A(5,14,15) 123.4458 -DE/DX = 0.0 ! ! A25 A(5,14,16) 123.5173 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0367 -DE/DX = 0.0 ! ! A27 A(6,17,18) 123.6752 -DE/DX = 0.0 ! ! A28 A(6,17,19) 123.4099 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9111 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 106.3189 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 68.5877 -DE/DX = 0.0 ! ! D3 D(1,2,4,9) -51.4438 -DE/DX = 0.0 ! ! D4 D(1,2,4,10) -173.9641 -DE/DX = 0.0 ! ! D5 D(2,4,5,6) -68.4337 -DE/DX = 0.0 ! ! D6 D(2,4,5,14) 112.545 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 30.6242 -DE/DX = 0.0 ! ! D8 D(9,4,5,14) -148.397 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -165.1052 -DE/DX = 0.0 ! ! D10 D(10,4,5,14) 15.8735 -DE/DX = 0.0 ! ! D11 D(2,4,9,8) 65.963 -DE/DX = 0.0 ! ! D12 D(2,4,9,13) -104.9794 -DE/DX = 0.0 ! ! D13 D(5,4,9,8) -29.3315 -DE/DX = 0.0 ! ! D14 D(5,4,9,13) 159.7261 -DE/DX = 0.0 ! ! D15 D(10,4,9,8) 167.0425 -DE/DX = 0.0 ! ! D16 D(10,4,9,13) -3.8999 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -4.1556 -DE/DX = 0.0 ! ! D18 D(4,5,6,17) 176.1362 -DE/DX = 0.0 ! ! D19 D(14,5,6,7) 174.8283 -DE/DX = 0.0 ! ! D20 D(14,5,6,17) -4.8799 -DE/DX = 0.0 ! ! D21 D(4,5,14,15) -1.5461 -DE/DX = 0.0 ! ! D22 D(4,5,14,16) 178.275 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 179.5217 -DE/DX = 0.0 ! ! D24 D(6,5,14,16) -0.6571 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -23.6905 -DE/DX = 0.0 ! ! D26 D(5,6,7,11) 177.109 -DE/DX = 0.0 ! ! D27 D(17,6,7,8) 156.0237 -DE/DX = 0.0 ! ! D28 D(17,6,7,11) -3.1769 -DE/DX = 0.0 ! ! D29 D(5,6,17,18) 0.0304 -DE/DX = 0.0 ! ! D30 D(5,6,17,19) 179.2693 -DE/DX = 0.0 ! ! D31 D(7,6,17,18) -179.6601 -DE/DX = 0.0 ! ! D32 D(7,6,17,19) -0.4212 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 26.9143 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -160.8856 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) -174.5934 -DE/DX = 0.0 ! ! D36 D(11,7,8,12) -2.3932 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.2266 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 171.2618 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -172.0568 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -1.0215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-1.5024262065,-0.2685752581,-0.0167951457|O, -0.7428078099,0.930325737,-0.4053231458|O,-2.8671616187,-0.3645396749, 0.3983521496|C,0.5889341342,1.6470206199,0.815962134|C,1.4590585568,0. 458404565,0.6020282503|C,0.9352070133,-0.8206843683,1.1529215893|C,-0. 3257548871,-0.7078783422,1.9153697134|C,-0.6842864475,0.4998844186,2.4 980335795|C,-0.2186734015,1.7121978591,1.9435864716|H,0.8060954079,2.5 376564644,0.223460028|H,-0.7547695395,-1.6402315532,2.287544682|H,-1.4 230634821,0.5279801548,3.3016562694|H,-0.605472978,2.660493179,2.30318 29787|C,2.6348267562,0.5774017524,-0.029392727|H,3.0027569618,1.510301 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:16:14 2018.