Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1496. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\IRC calcs\E3_cheIRCTSE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71207 1.16099 0. C -0.7121 2.62089 -0.00003 C -1.85777 3.3045 0.58644 C -2.90894 2.61491 1.09166 C -2.90892 1.16691 1.09168 C -1.85772 0.47735 0.58648 C 0.42893 0.47756 -0.34575 C 0.42885 3.30437 -0.34582 H -1.84006 4.39425 0.58625 H -3.77571 3.12273 1.51346 H -3.77567 0.65908 1.51349 H -1.83997 -0.6124 0.58632 S 1.7549 1.89092 1.0158 O 1.36622 1.89109 2.38563 O 3.06957 1.8909 0.46422 H 1.12144 2.98336 -1.11809 H 0.54501 4.3568 -0.11351 H 1.12142 0.79857 -1.11813 H 0.54514 -0.57487 -0.11344 Add virtual bond connecting atoms S13 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S13 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S13 and H16 Dist= 4.69D+00. Add virtual bond connecting atoms S13 and H18 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 estimate D2E/DX2 ! ! R2 R(1,6) 1.4573 estimate D2E/DX2 ! ! R3 R(1,7) 1.3742 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,8) 1.3742 estimate D2E/DX2 ! ! R6 R(3,4) 1.3549 estimate D2E/DX2 ! ! R7 R(3,9) 1.0899 estimate D2E/DX2 ! ! R8 R(4,5) 1.448 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0899 estimate D2E/DX2 ! ! R13 R(7,13) 2.3685 estimate D2E/DX2 ! ! R14 R(7,18) 1.0859 estimate D2E/DX2 ! ! R15 R(7,19) 1.084 estimate D2E/DX2 ! ! R16 R(8,13) 2.3686 estimate D2E/DX2 ! ! R17 R(8,16) 1.0859 estimate D2E/DX2 ! ! R18 R(8,17) 1.084 estimate D2E/DX2 ! ! R19 R(13,14) 1.4239 estimate D2E/DX2 ! ! R20 R(13,15) 1.4257 estimate D2E/DX2 ! ! R21 R(13,16) 2.4796 estimate D2E/DX2 ! ! R22 R(13,18) 2.4795 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9758 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8234 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3767 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.975 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8251 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.3759 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4146 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.1407 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4372 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5941 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.6242 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.7811 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5939 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.7812 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.6243 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4144 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.141 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4371 estimate D2E/DX2 ! ! A19 A(1,7,13) 91.3422 estimate D2E/DX2 ! ! A20 A(1,7,18) 124.1543 estimate D2E/DX2 ! ! A21 A(1,7,19) 121.1928 estimate D2E/DX2 ! ! A22 A(13,7,19) 113.3372 estimate D2E/DX2 ! ! A23 A(18,7,19) 111.7821 estimate D2E/DX2 ! ! A24 A(2,8,13) 91.3387 estimate D2E/DX2 ! ! A25 A(2,8,16) 124.1571 estimate D2E/DX2 ! ! A26 A(2,8,17) 121.1931 estimate D2E/DX2 ! ! A27 A(13,8,17) 113.3393 estimate D2E/DX2 ! ! A28 A(16,8,17) 111.782 estimate D2E/DX2 ! ! A29 A(7,13,8) 73.2743 estimate D2E/DX2 ! ! A30 A(7,13,14) 113.5964 estimate D2E/DX2 ! ! A31 A(7,13,15) 107.0875 estimate D2E/DX2 ! ! A32 A(7,13,16) 67.9855 estimate D2E/DX2 ! ! A33 A(8,13,14) 113.5868 estimate D2E/DX2 ! ! A34 A(8,13,15) 107.0886 estimate D2E/DX2 ! ! A35 A(8,13,18) 67.9839 estimate D2E/DX2 ! ! A36 A(14,13,15) 128.6017 estimate D2E/DX2 ! ! A37 A(14,13,16) 139.299 estimate D2E/DX2 ! ! A38 A(14,13,18) 139.3097 estimate D2E/DX2 ! ! A39 A(15,13,16) 84.4124 estimate D2E/DX2 ! ! A40 A(15,13,18) 84.4118 estimate D2E/DX2 ! ! A41 A(16,13,18) 52.2794 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0004 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.7518 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.7502 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0013 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.4511 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.5319 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 171.0342 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -9.9488 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 45.4575 estimate D2E/DX2 ! ! D10 D(2,1,7,18) -36.8048 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 163.9736 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -123.9363 estimate D2E/DX2 ! ! D13 D(6,1,7,18) 153.8014 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -5.4202 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -1.4515 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.5315 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -171.0357 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 9.9472 estimate D2E/DX2 ! ! D19 D(1,2,8,13) -45.4555 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 36.796 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -163.9718 estimate D2E/DX2 ! ! D22 D(3,2,8,13) 123.9392 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -153.8092 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 5.423 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 1.4889 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -178.8024 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.5364 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.1723 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0003 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.72 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.7194 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0003 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.4891 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.5362 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 178.8022 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.1726 estimate D2E/DX2 ! ! D37 D(1,7,13,8) -50.4043 estimate D2E/DX2 ! ! D38 D(1,7,13,14) 58.5414 estimate D2E/DX2 ! ! D39 D(1,7,13,15) -153.6205 estimate D2E/DX2 ! ! D40 D(1,7,13,16) -77.1628 estimate D2E/DX2 ! ! D41 D(19,7,13,8) -175.457 estimate D2E/DX2 ! ! D42 D(19,7,13,14) -66.5114 estimate D2E/DX2 ! ! D43 D(19,7,13,15) 81.3268 estimate D2E/DX2 ! ! D44 D(19,7,13,16) 157.7845 estimate D2E/DX2 ! ! D45 D(2,8,13,7) 50.4045 estimate D2E/DX2 ! ! D46 D(2,8,13,14) -58.5534 estimate D2E/DX2 ! ! D47 D(2,8,13,15) 153.6192 estimate D2E/DX2 ! ! D48 D(2,8,13,18) 77.1635 estimate D2E/DX2 ! ! D49 D(17,8,13,7) 175.4564 estimate D2E/DX2 ! ! D50 D(17,8,13,14) 66.4985 estimate D2E/DX2 ! ! D51 D(17,8,13,15) -81.3289 estimate D2E/DX2 ! ! D52 D(17,8,13,18) -157.7846 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712074 1.160991 0.000000 2 6 0 -0.712097 2.620891 -0.000027 3 6 0 -1.857772 3.304501 0.586438 4 6 0 -2.908941 2.614912 1.091657 5 6 0 -2.908916 1.166914 1.091675 6 6 0 -1.857717 0.477352 0.586476 7 6 0 0.428934 0.477556 -0.345749 8 6 0 0.428848 3.304375 -0.345816 9 1 0 -1.840063 4.394250 0.586253 10 1 0 -3.775711 3.122728 1.513460 11 1 0 -3.775669 0.659077 1.513485 12 1 0 -1.839968 -0.612397 0.586320 13 16 0 1.754900 1.890919 1.015800 14 8 0 1.366224 1.891094 2.385627 15 8 0 3.069569 1.890903 0.464219 16 1 0 1.121436 2.983357 -1.118090 17 1 0 0.545015 4.356804 -0.113513 18 1 0 1.121424 0.798567 -1.118126 19 1 0 0.545141 -0.574869 -0.113436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500234 1.457338 0.000000 4 C 2.851636 2.453148 1.354893 0.000000 5 C 2.453142 2.851644 2.435045 1.447998 0.000000 6 C 1.457331 2.500238 2.827149 2.435045 1.354895 7 C 1.374236 2.452623 3.753614 4.216140 3.699006 8 C 2.452629 1.374218 2.469358 3.698989 4.216134 9 H 3.474193 2.181933 1.089893 2.136347 3.437091 10 H 3.940158 3.453725 2.137967 1.089534 2.180469 11 H 3.453718 3.940166 3.396471 2.180469 1.089533 12 H 2.181931 3.474197 3.916938 3.437091 2.136348 13 S 2.765973 2.766015 3.903071 4.720311 4.720288 14 O 3.247089 3.247055 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127561 6.054787 6.054762 16 H 2.816541 2.177909 3.447351 4.611147 4.942293 17 H 3.436041 2.146300 2.714896 4.051720 4.853609 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436043 4.616636 4.853621 4.051742 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684127 0.000000 10 H 3.396471 5.304020 4.600893 2.494637 0.000000 11 H 2.137969 4.600912 5.304014 4.307882 2.463651 12 H 1.089894 2.684151 4.621418 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687941 14 O 3.953404 3.215123 3.215092 4.447900 5.358833 15 O 5.127497 3.102668 3.102816 5.512361 7.033929 16 H 4.249819 2.712030 1.085881 3.696739 5.561163 17 H 4.616628 3.887927 1.084005 2.485895 4.778981 18 H 3.447336 1.085890 2.712047 4.960267 6.025687 19 H 2.714917 1.084007 3.887938 5.556159 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687910 4.401604 0.000000 14 O 5.358877 4.447993 1.423901 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025703 4.960280 2.479553 3.678178 2.737221 17 H 5.915118 5.556156 2.969808 3.605525 3.576005 18 H 5.561147 3.696728 2.479549 3.678291 2.737203 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741997 0.000000 19 H 3.741980 4.931673 1.796616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656028 0.729954 -0.645180 2 6 0 0.656051 -0.729946 -0.645207 3 6 0 1.801726 -1.413556 -0.058742 4 6 0 2.852895 -0.723967 0.446477 5 6 0 2.852870 0.724031 0.446495 6 6 0 1.801671 1.413593 -0.058704 7 6 0 -0.484980 1.413389 -0.990929 8 6 0 -0.484894 -1.413430 -0.990996 9 1 0 1.784017 -2.503305 -0.058927 10 1 0 3.719665 -1.231783 0.868280 11 1 0 3.719623 1.231868 0.868305 12 1 0 1.783922 2.503342 -0.058860 13 16 0 -1.810946 0.000026 0.370620 14 8 0 -1.422270 -0.000149 1.740447 15 8 0 -3.125615 0.000042 -0.180961 16 1 0 -1.177482 -1.092412 -1.763270 17 1 0 -0.601061 -2.465859 -0.758693 18 1 0 -1.177470 1.092378 -1.763306 19 1 0 -0.601187 2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049592 0.7010678 0.6545951 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239712947643 1.379412939180 -1.219213613786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239756468739 -1.379398242219 -1.219264636392 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404768482908 -2.671233878880 -0.111006399869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391189985177 -1.368099483304 0.843719147262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391142685097 1.368220177661 0.843753162332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404664436824 2.671303467979 -0.110934590276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916479714657 2.670917873951 -1.872584534505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916317087076 -2.670995863283 -1.872711146156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371303365663 -4.730561043162 -0.111355999203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029147925342 -2.327732615126 1.640811299291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029068459989 2.327893061883 1.640858542444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371123644849 4.730630630867 -0.111229387552 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.422192260610 0.000048825468 0.700370191999 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 O14 Shell 14 SP 6 bf 46 - 49 -2.687701066177 -0.000281861325 3.288968071432 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 O15 Shell 15 SP 6 bf 50 - 53 -5.906556626005 0.000079009402 -0.341966838104 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 H16 Shell 16 S 6 bf 54 - 54 -2.225118742620 -2.064359786785 -3.332097505704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -1.135840861380 -4.659798452157 -1.433722096308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225096151799 2.064294971083 -3.332165535845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.136079160756 4.659712894785 -1.433576587396 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 337.7042919881 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) = 0.400167500078E-02 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 1.0001 ********************************************************************** 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 -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28959 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 1 1 C 1S 0.06061 0.41300 -0.05953 -0.25036 -0.30076 2 1PX -0.02541 0.02949 -0.00343 0.18552 -0.00025 3 1PY -0.01002 -0.06031 0.00580 0.02705 -0.20440 4 1PZ 0.00349 0.03333 0.00418 0.06585 -0.01895 5 2 C 1S 0.06061 0.41300 -0.05953 -0.25038 0.30075 6 1PX -0.02541 0.02949 -0.00343 0.18552 0.00026 7 1PY 0.01002 0.06031 -0.00580 -0.02704 -0.20441 8 1PZ 0.00349 0.03333 0.00418 0.06585 0.01894 9 3 C 1S 0.01804 0.32679 -0.04892 0.17456 0.38231 10 1PX -0.00964 -0.01725 -0.00022 0.15223 -0.03735 11 1PY 0.00712 0.11651 -0.01661 0.06354 0.00331 12 1PZ -0.00276 -0.00814 0.00172 0.06945 -0.01756 13 4 C 1S 0.00847 0.29625 -0.04772 0.38775 0.17278 14 1PX -0.00569 -0.09898 0.01414 -0.03795 -0.07632 15 1PY 0.00161 0.04478 -0.00721 0.06444 -0.11989 16 1PZ -0.00227 -0.04783 0.00737 -0.01979 -0.03667 17 5 C 1S 0.00847 0.29625 -0.04772 0.38776 -0.17277 18 1PX -0.00569 -0.09898 0.01414 -0.03795 0.07632 19 1PY -0.00161 -0.04478 0.00721 -0.06444 -0.11989 20 1PZ -0.00227 -0.04783 0.00737 -0.01979 0.03666 21 6 C 1S 0.01804 0.32679 -0.04892 0.17457 -0.38230 22 1PX -0.00964 -0.01724 -0.00022 0.15223 0.03735 23 1PY -0.00712 -0.11651 0.01661 -0.06353 0.00331 24 1PZ -0.00276 -0.00814 0.00172 0.06945 0.01756 25 7 C 1S 0.06742 0.19933 -0.05041 -0.31642 -0.30276 26 1PX -0.00850 0.08852 0.00023 -0.05480 -0.09980 27 1PY -0.02720 -0.06518 0.01343 0.07969 -0.00181 28 1PZ 0.01846 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06741 0.19934 -0.05039 -0.31642 0.30275 30 1PX -0.00849 0.08851 0.00022 -0.05480 0.09980 31 1PY 0.02720 0.06519 -0.01343 -0.07969 -0.00180 32 1PZ 0.01846 0.02936 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01536 0.04581 0.17472 34 10 H 1S 0.00150 0.08384 -0.01414 0.14412 0.06973 35 11 H 1S 0.00150 0.08384 -0.01414 0.14412 -0.06973 36 12 H 1S 0.00608 0.09962 -0.01536 0.04582 -0.17472 37 13 S 1S 0.63390 -0.02775 -0.00745 -0.02247 -0.00001 38 1PX -0.15147 0.12063 0.30228 -0.09624 -0.00001 39 1PY -0.00003 0.00000 -0.00004 -0.00001 -0.04849 40 1PZ 0.14317 0.00140 0.36677 0.07486 0.00000 41 1D 0 0.04159 0.00556 0.07697 0.00421 0.00000 42 1D+1 0.07310 -0.01518 -0.00936 0.01604 0.00000 43 1D-1 -0.00001 0.00000 -0.00001 0.00000 0.00366 44 1D+2 0.05202 -0.01257 -0.04376 0.00716 0.00000 45 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.00447 46 14 O 1S 0.44567 0.02135 0.58783 0.06673 0.00000 47 1PX -0.09691 0.01910 -0.02872 -0.02634 0.00000 48 1PY 0.00003 0.00000 0.00003 0.00000 -0.01147 49 1PZ -0.24613 -0.00874 -0.18221 -0.00621 0.00000 50 15 O 1S 0.42851 -0.15815 -0.57020 0.08783 0.00001 51 1PX 0.22775 -0.04855 -0.17941 0.00866 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.01146 53 1PZ 0.12386 -0.03186 -0.04368 0.03045 0.00000 54 16 H 1S 0.03841 0.06963 -0.03630 -0.14304 0.09384 55 17 H 1S 0.02305 0.06507 -0.01685 -0.10630 0.14078 56 18 H 1S 0.03841 0.06963 -0.03631 -0.14304 -0.09385 57 19 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 1 1 C 1S 0.13119 -0.19799 -0.20643 -0.21132 -0.02950 2 1PX -0.15857 -0.21374 0.04180 -0.13359 0.03352 3 1PY 0.08666 0.07073 0.31046 -0.12602 -0.04743 4 1PZ -0.05868 -0.08265 0.03361 -0.06275 0.05927 5 2 C 1S -0.13121 -0.19797 -0.20643 0.21130 -0.02963 6 1PX 0.15856 -0.21374 0.04181 0.13362 0.03343 7 1PY 0.08667 -0.07075 -0.31046 -0.12599 0.04750 8 1PZ 0.05868 -0.08266 0.03360 0.06279 0.05922 9 3 C 1S 0.28205 -0.18687 0.29074 0.12662 0.03961 10 1PX 0.16705 0.14965 0.01810 -0.26164 0.01096 11 1PY 0.01299 -0.01753 -0.19788 -0.01174 0.01222 12 1PZ 0.07695 0.07983 0.01354 -0.13103 0.01561 13 4 C 1S 0.28042 0.29485 -0.10216 -0.24443 -0.03374 14 1PX -0.06408 0.15318 -0.10909 -0.06760 -0.05671 15 1PY -0.18575 0.11619 -0.20261 0.15082 -0.03133 16 1PZ -0.03184 0.07640 -0.05054 -0.03387 -0.02279 17 5 C 1S -0.28040 0.29487 -0.10217 0.24441 -0.03389 18 1PX 0.06409 0.15318 -0.10910 0.06756 -0.05676 19 1PY -0.18575 -0.11617 0.20261 0.15084 0.03123 20 1PZ 0.03184 0.07640 -0.05053 0.03385 -0.02281 21 6 C 1S -0.28206 -0.18686 0.29074 -0.12659 0.03969 22 1PX -0.16704 0.14967 0.01809 0.26164 0.01080 23 1PY 0.01299 0.01754 0.19789 -0.01174 -0.01221 24 1PZ -0.07694 0.07984 0.01354 0.13104 0.01553 25 7 C 1S 0.35973 0.28082 0.16840 0.24340 -0.08830 26 1PX 0.03078 -0.10636 -0.06138 -0.20055 -0.06985 27 1PY 0.00311 0.01004 0.17416 0.06880 -0.05494 28 1PZ 0.00224 -0.04935 -0.01184 -0.08765 0.04778 29 8 C 1S -0.35972 0.28084 0.16840 -0.24347 -0.08813 30 1PX -0.03079 -0.10636 -0.06137 0.20052 -0.06996 31 1PY 0.00311 -0.01004 -0.17416 0.06884 0.05487 32 1PZ -0.00224 -0.04935 -0.01184 0.08769 0.04770 33 9 H 1S 0.11677 -0.07307 0.24977 0.06686 0.00926 34 10 H 1S 0.13799 0.18816 -0.05352 -0.19401 -0.03989 35 11 H 1S -0.13798 0.18817 -0.05352 0.19399 -0.04001 36 12 H 1S -0.11677 -0.07306 0.24977 -0.06686 0.00931 37 13 S 1S 0.00001 0.09469 0.00689 0.00017 0.50451 38 1PX 0.00001 0.08003 -0.00412 0.00003 0.06769 39 1PY 0.06989 0.00001 0.00001 0.09154 -0.00001 40 1PZ 0.00000 -0.07195 -0.00405 -0.00002 -0.05747 41 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00671 42 1D+1 0.00000 -0.01223 -0.00061 0.00000 -0.00940 43 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00000 44 1D+2 0.00000 -0.01091 -0.00656 0.00000 -0.00919 45 1D-2 0.00544 0.00000 0.00000 0.00140 0.00000 46 14 O 1S 0.00000 -0.06130 0.00530 -0.00015 -0.49788 47 1PX 0.00000 0.01717 -0.00462 -0.00002 -0.05772 48 1PY 0.01823 0.00000 0.00000 0.03521 0.00003 49 1PZ 0.00000 -0.02295 0.00209 -0.00008 -0.28200 50 15 O 1S -0.00002 -0.12077 -0.02804 -0.00016 -0.49642 51 1PX 0.00000 0.02792 0.00610 0.00009 0.26848 52 1PY 0.02046 0.00000 0.00000 0.04503 -0.00001 53 1PZ 0.00000 -0.02669 -0.00337 0.00003 0.09337 54 16 H 1S -0.14825 0.19274 0.08303 -0.20668 -0.02073 55 17 H 1S -0.16437 0.13491 0.18092 -0.15852 -0.06256 56 18 H 1S 0.14826 0.19273 0.08303 0.20665 -0.02087 57 19 H 1S 0.16437 0.13490 0.18092 0.15848 -0.06268 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 1 1 C 1S 0.09121 -0.03617 0.20626 -0.06027 0.03528 2 1PX -0.15944 -0.11673 -0.15306 -0.21491 0.01689 3 1PY 0.08588 -0.24199 0.08107 0.06345 -0.00560 4 1PZ -0.04434 -0.09971 -0.06034 0.19805 0.05986 5 2 C 1S 0.09121 -0.03618 -0.20625 -0.06030 -0.03521 6 1PX -0.15944 -0.11672 0.15306 -0.21491 -0.01668 7 1PY -0.08588 0.24199 0.08105 -0.06348 -0.00549 8 1PZ -0.04435 -0.09969 0.06037 0.19797 -0.06006 9 3 C 1S 0.01670 0.07898 0.18144 -0.00934 -0.01530 10 1PX -0.04767 0.24750 -0.02735 0.03366 0.01262 11 1PY -0.28502 -0.10196 -0.21385 0.04454 -0.11428 12 1PZ -0.00998 0.10543 -0.01298 0.17772 -0.01121 13 4 C 1S 0.03379 -0.02860 -0.19131 0.01654 -0.00961 14 1PX 0.29626 -0.09768 -0.13511 -0.17972 0.05621 15 1PY -0.14648 -0.28812 0.08707 0.01965 -0.00561 16 1PZ 0.15055 -0.05452 -0.06540 0.03376 0.02086 17 5 C 1S 0.03378 -0.02858 0.19131 0.01654 0.00958 18 1PX 0.29625 -0.09768 0.13513 -0.17977 -0.05604 19 1PY 0.14648 0.28813 0.08706 -0.01966 -0.00554 20 1PZ 0.15056 -0.05450 0.06542 0.03375 -0.02090 21 6 C 1S 0.01670 0.07896 -0.18144 -0.00933 0.01530 22 1PX -0.04768 0.24751 0.02732 0.03365 -0.01261 23 1PY 0.28503 0.10196 -0.21384 -0.04462 -0.11424 24 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42 1D+1 0.00000 0.20239 43 1D-1 0.00000 0.00000 0.05506 44 1D+2 0.00000 0.00000 0.00000 0.06768 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04646 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87480 47 1PX 0.00000 1.66802 48 1PY 0.00000 0.00000 1.63599 49 1PZ 0.00000 0.00000 0.00000 1.46492 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87418 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51543 52 1PY 0.00000 1.64423 53 1PZ 0.00000 0.00000 1.63885 54 16 H 1S 0.00000 0.00000 0.00000 0.82429 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 0.82429 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96327 9 3 C 1S 1.11070 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13169 28 1PZ 1.08869 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13170 32 1PZ 1.08871 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 S 1S 1.80219 38 1PX 0.81623 39 1PY 0.75530 40 1PZ 0.80755 41 1D 0 0.10744 42 1D+1 0.20239 43 1D-1 0.05506 44 1D+2 0.06768 45 1D-2 0.04646 46 14 O 1S 1.87480 47 1PX 1.66802 48 1PY 1.63599 49 1PZ 1.46492 50 15 O 1S 1.87418 51 1PX 1.51543 52 1PY 1.64423 53 1PZ 1.63885 54 16 H 1S 0.82429 55 17 H 1S 0.83412 56 18 H 1S 0.82429 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412486 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.660309 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824288 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824287 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051232 2 C 0.051281 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172186 7 C -0.412486 8 C -0.412516 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051281 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2242 Y= 0.0005 Z= -1.9519 Tot= 3.7690 N-N= 3.377042919881D+02 E-N=-6.035078354849D+02 KE=-3.434108472040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179078 -0.911257 2 O -1.109508 -1.101031 3 O -1.091813 -0.871286 4 O -1.031662 -1.024882 5 O -0.997353 -1.002876 6 O -0.910159 -0.910251 7 O -0.858946 -0.859459 8 O -0.782182 -0.777059 9 O -0.736725 -0.735604 10 O -0.731238 -0.607835 11 O -0.640868 -0.624417 12 O -0.619890 -0.575831 13 O -0.601207 -0.606880 14 O -0.554925 -0.472047 15 O -0.552543 -0.403008 16 O -0.541587 -0.426874 17 O -0.537178 -0.519987 18 O -0.532711 -0.426680 19 O -0.521923 -0.533820 20 O -0.512244 -0.481282 21 O -0.481921 -0.442157 22 O -0.466787 -0.448288 23 O -0.443616 -0.438854 24 O -0.435120 -0.269255 25 O -0.431643 -0.268673 26 O -0.415200 -0.381874 27 O -0.398925 -0.404903 28 O -0.329455 -0.292873 29 O -0.329420 -0.351301 30 V -0.054826 -0.293584 31 V -0.015575 -0.176715 32 V 0.016262 -0.263498 33 V 0.027776 -0.230664 34 V 0.046692 -0.097489 35 V 0.082046 -0.238587 36 V 0.102074 -0.037275 37 V 0.130756 -0.214246 38 V 0.134054 -0.206945 39 V 0.148535 -0.229285 40 V 0.159644 -0.195990 41 V 0.169949 -0.217896 42 V 0.175810 -0.197580 43 V 0.183568 -0.207578 44 V 0.196630 -0.235363 45 V 0.197516 -0.222730 46 V 0.201926 -0.240592 47 V 0.204240 -0.244122 48 V 0.208177 -0.268428 49 V 0.213877 -0.230337 50 V 0.215097 -0.230320 51 V 0.215312 -0.232401 52 V 0.220599 -0.225023 53 V 0.289594 -0.077290 54 V 0.293016 -0.123735 55 V 0.301278 -0.085659 56 V 0.302200 -0.106752 57 V 0.337487 -0.036261 Total kinetic energy from orbitals=-3.434108472040D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046859 -0.000037324 -0.000020785 2 6 0.000034898 0.000032846 -0.000017762 3 6 -0.000016767 0.000002979 0.000017385 4 6 0.000007088 0.000019754 -0.000001968 5 6 0.000008385 -0.000020158 -0.000002712 6 6 -0.000017936 -0.000003346 0.000018989 7 6 -0.000090758 -0.000003834 -0.000046263 8 6 -0.000076563 0.000005436 -0.000042906 9 1 -0.000000187 0.000000886 0.000000131 10 1 -0.000000650 0.000000169 -0.000000461 11 1 -0.000000816 -0.000000282 -0.000000381 12 1 -0.000000093 -0.000000527 0.000000017 13 16 0.000063089 0.000005292 0.000049071 14 8 -0.000003315 -0.000002588 0.000007788 15 8 0.000008937 -0.000000857 0.000002088 16 1 0.000011991 -0.000005865 0.000016226 17 1 0.000006094 -0.000002408 -0.000000025 18 1 0.000013029 0.000005660 0.000020224 19 1 0.000006715 0.000004167 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090758 RMS 0.000024678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045897 RMS 0.000010067 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01596 0.01693 0.01851 0.01993 0.02037 Eigenvalues --- 0.02064 0.02084 0.02200 0.02325 0.02392 Eigenvalues --- 0.02651 0.03093 0.03256 0.04800 0.05332 Eigenvalues --- 0.05899 0.07268 0.07514 0.07917 0.09736 Eigenvalues --- 0.14221 0.15398 0.15897 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.18940 0.19794 Eigenvalues --- 0.21995 0.22520 0.23731 0.31515 0.32182 Eigenvalues --- 0.33089 0.34825 0.34825 0.34867 0.34867 Eigenvalues --- 0.35514 0.35515 0.35706 0.36761 0.37959 Eigenvalues --- 0.44786 0.48588 0.51537 0.53107 1.07667 Eigenvalues --- 1.08604 RFO step: Lambda=-1.30091281D-07 EMin= 1.59583037D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013451 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00002 0.00000 0.00008 0.00008 2.75889 R2 2.75396 0.00002 0.00000 0.00005 0.00005 2.75401 R3 2.59693 -0.00004 0.00000 -0.00008 -0.00008 2.59685 R4 2.75397 0.00002 0.00000 0.00005 0.00005 2.75402 R5 2.59690 -0.00003 0.00000 -0.00005 -0.00005 2.59684 R6 2.56038 -0.00001 0.00000 -0.00001 -0.00001 2.56036 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00002 0.00000 0.00004 0.00004 2.73636 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00001 0.00000 -0.00002 -0.00002 2.56036 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47574 0.00005 0.00000 0.00071 0.00071 4.47645 R14 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05203 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 4.47601 0.00004 0.00000 0.00066 0.00066 4.47667 R17 2.05202 0.00000 0.00000 0.00000 0.00000 2.05201 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69078 0.00001 0.00000 0.00001 0.00001 2.69079 R20 2.69417 0.00001 0.00000 0.00001 0.00001 2.69417 R21 4.68568 0.00000 0.00000 -0.00018 -0.00018 4.68550 R22 4.68567 0.00000 0.00000 -0.00024 -0.00024 4.68543 A1 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05905 A2 2.09131 0.00000 0.00000 0.00004 0.00004 2.09135 A3 2.11842 0.00000 0.00000 -0.00003 -0.00003 2.11839 A4 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 A5 2.09134 0.00000 0.00000 0.00003 0.00003 2.09138 A6 2.11841 0.00000 0.00000 -0.00003 -0.00003 2.11838 A7 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A8 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05566 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04449 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11947 A19 1.59422 0.00001 0.00000 0.00003 0.00003 1.59425 A20 2.16690 0.00001 0.00000 0.00013 0.00013 2.16703 A21 2.11521 0.00000 0.00000 0.00004 0.00004 2.11526 A22 1.97811 -0.00001 0.00000 -0.00008 -0.00008 1.97803 A23 1.95097 -0.00001 0.00000 0.00000 0.00000 1.95096 A24 1.59416 0.00001 0.00000 0.00003 0.00003 1.59419 A25 2.16695 0.00001 0.00000 0.00011 0.00011 2.16706 A26 2.11522 0.00000 0.00000 0.00004 0.00004 2.11526 A27 1.97814 -0.00001 0.00000 -0.00006 -0.00006 1.97808 A28 1.95096 -0.00001 0.00000 -0.00001 -0.00001 1.95096 A29 1.27888 -0.00002 0.00000 -0.00018 -0.00018 1.27870 A30 1.98263 0.00000 0.00000 -0.00001 -0.00001 1.98262 A31 1.86903 0.00001 0.00000 0.00003 0.00003 1.86906 A32 1.18657 -0.00001 0.00000 -0.00009 -0.00009 1.18648 A33 1.98246 0.00000 0.00000 0.00002 0.00002 1.98248 A34 1.86905 0.00001 0.00000 0.00004 0.00004 1.86909 A35 1.18654 -0.00001 0.00000 -0.00008 -0.00008 1.18646 A36 2.24452 0.00000 0.00000 0.00001 0.00001 2.24453 A37 2.43123 0.00000 0.00000 0.00001 0.00001 2.43123 A38 2.43141 0.00000 0.00000 -0.00002 -0.00002 2.43139 A39 1.47327 0.00000 0.00000 0.00001 0.00001 1.47329 A40 1.47326 0.00000 0.00000 0.00000 0.00000 1.47326 A41 0.91245 0.00000 0.00000 -0.00003 -0.00003 0.91242 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96273 0.00000 0.00000 -0.00004 -0.00004 2.96268 D3 -2.96270 0.00000 0.00000 0.00004 0.00004 -2.96266 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.02533 0.00000 0.00000 0.00001 0.00001 0.02533 D6 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D7 2.98511 0.00000 0.00000 -0.00003 -0.00003 2.98508 D8 -0.17364 0.00000 0.00000 -0.00004 -0.00004 -0.17368 D9 0.79338 0.00000 0.00000 0.00006 0.00006 0.79344 D10 -0.64236 0.00002 0.00000 0.00059 0.00059 -0.64177 D11 2.86188 0.00000 0.00000 0.00000 0.00000 2.86188 D12 -2.16310 0.00000 0.00000 0.00011 0.00011 -2.16299 D13 2.68434 0.00002 0.00000 0.00064 0.00064 2.68498 D14 -0.09460 0.00000 0.00000 0.00005 0.00005 -0.09455 D15 -0.02533 0.00000 0.00000 0.00000 0.00000 -0.02533 D16 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D17 -2.98514 0.00000 0.00000 0.00004 0.00004 -2.98510 D18 0.17361 0.00000 0.00000 0.00003 0.00003 0.17365 D19 -0.79335 0.00000 0.00000 -0.00007 -0.00007 -0.79342 D20 0.64221 -0.00002 0.00000 -0.00054 -0.00054 0.64167 D21 -2.86185 0.00000 0.00000 -0.00003 -0.00003 -2.86188 D22 2.16315 0.00000 0.00000 -0.00011 -0.00011 2.16304 D23 -2.68448 -0.00002 0.00000 -0.00058 -0.00058 -2.68505 D24 0.09465 0.00000 0.00000 -0.00007 -0.00007 0.09458 D25 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D26 -3.12069 0.00000 0.00000 0.00002 0.00002 -3.12067 D27 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D28 0.00301 0.00000 0.00000 0.00002 0.00002 0.00303 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13670 0.00000 0.00000 0.00002 0.00002 3.13672 D31 -3.13669 0.00000 0.00000 -0.00002 -0.00002 -3.13671 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.02599 D34 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D35 3.12069 0.00000 0.00000 -0.00002 -0.00002 3.12067 D36 -0.00301 0.00000 0.00000 -0.00002 -0.00002 -0.00303 D37 -0.87972 0.00000 0.00000 0.00002 0.00002 -0.87970 D38 1.02174 0.00000 0.00000 -0.00002 -0.00002 1.02172 D39 -2.68118 0.00000 0.00000 0.00003 0.00003 -2.68116 D40 -1.34675 0.00000 0.00000 -0.00001 -0.00001 -1.34676 D41 -3.06230 0.00000 0.00000 -0.00002 -0.00002 -3.06232 D42 -1.16084 0.00000 0.00000 -0.00006 -0.00006 -1.16090 D43 1.41942 0.00000 0.00000 -0.00001 -0.00001 1.41941 D44 2.75386 0.00000 0.00000 -0.00005 -0.00005 2.75381 D45 0.87972 -0.00001 0.00000 -0.00003 -0.00003 0.87970 D46 -1.02195 0.00000 0.00000 0.00005 0.00005 -1.02190 D47 2.68116 -0.00001 0.00000 -0.00004 -0.00004 2.68112 D48 1.34676 0.00000 0.00000 0.00001 0.00001 1.34677 D49 3.06229 0.00000 0.00000 0.00002 0.00002 3.06231 D50 1.16062 0.00001 0.00000 0.00010 0.00010 1.16071 D51 -1.41946 0.00000 0.00000 0.00000 0.00000 -1.41945 D52 -2.75386 0.00000 0.00000 0.00006 0.00006 -2.75381 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.504846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3685 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4796 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.975 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3759 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1407 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4144 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.141 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4371 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3422 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1543 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3372 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7821 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3387 -DE/DX = 0.0 ! ! A25 A(2,8,16) 124.1571 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1931 -DE/DX = 0.0 ! ! A27 A(13,8,17) 113.3393 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.782 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2743 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5964 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.0875 -DE/DX = 0.0 ! ! A32 A(7,13,16) 67.9855 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5868 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.0886 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9839 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.6017 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.299 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3097 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4124 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4118 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7518 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7502 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4511 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5319 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0342 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9488 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 45.4575 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -36.8048 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9736 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -123.9363 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 153.8014 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5315 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0357 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9472 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -45.4555 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 36.796 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -163.9718 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 123.9392 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -153.8092 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 5.423 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4889 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5364 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1723 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.72 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4891 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5362 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1726 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 58.5414 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -153.6205 -DE/DX = 0.0 ! ! D40 D(1,7,13,16) -77.1628 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) -175.457 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) -66.5114 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) 81.3268 -DE/DX = 0.0 ! ! D44 D(19,7,13,16) 157.7845 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) 50.4045 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) -58.5534 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) 153.6192 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) 77.1635 -DE/DX = 0.0 ! ! D49 D(17,8,13,7) 175.4564 -DE/DX = 0.0 ! ! D50 D(17,8,13,14) 66.4985 -DE/DX = 0.0 ! ! D51 D(17,8,13,15) -81.3289 -DE/DX = 0.0 ! ! D52 D(17,8,13,18) -157.7846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712074 1.160991 0.000000 2 6 0 -0.712097 2.620891 -0.000027 3 6 0 -1.857772 3.304501 0.586438 4 6 0 -2.908941 2.614912 1.091657 5 6 0 -2.908916 1.166914 1.091675 6 6 0 -1.857717 0.477352 0.586476 7 6 0 0.428934 0.477556 -0.345749 8 6 0 0.428848 3.304375 -0.345816 9 1 0 -1.840063 4.394250 0.586253 10 1 0 -3.775711 3.122728 1.513460 11 1 0 -3.775669 0.659077 1.513485 12 1 0 -1.839968 -0.612397 0.586320 13 16 0 1.754900 1.890919 1.015800 14 8 0 1.366224 1.891094 2.385627 15 8 0 3.069569 1.890903 0.464219 16 1 0 1.121436 2.983357 -1.118090 17 1 0 0.545015 4.356804 -0.113513 18 1 0 1.121424 0.798567 -1.118126 19 1 0 0.545141 -0.574869 -0.113436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500234 1.457338 0.000000 4 C 2.851636 2.453148 1.354893 0.000000 5 C 2.453142 2.851644 2.435045 1.447998 0.000000 6 C 1.457331 2.500238 2.827149 2.435045 1.354895 7 C 1.374236 2.452623 3.753614 4.216140 3.699006 8 C 2.452629 1.374218 2.469358 3.698989 4.216134 9 H 3.474193 2.181933 1.089893 2.136347 3.437091 10 H 3.940158 3.453725 2.137967 1.089534 2.180469 11 H 3.453718 3.940166 3.396471 2.180469 1.089533 12 H 2.181931 3.474197 3.916938 3.437091 2.136348 13 S 2.765973 2.766015 3.903071 4.720311 4.720288 14 O 3.247089 3.247055 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127561 6.054787 6.054762 16 H 2.816541 2.177909 3.447351 4.611147 4.942293 17 H 3.436041 2.146300 2.714896 4.051720 4.853609 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436043 4.616636 4.853621 4.051742 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684127 0.000000 10 H 3.396471 5.304020 4.600893 2.494637 0.000000 11 H 2.137969 4.600912 5.304014 4.307882 2.463651 12 H 1.089894 2.684151 4.621418 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687941 14 O 3.953404 3.215123 3.215092 4.447900 5.358833 15 O 5.127497 3.102668 3.102816 5.512361 7.033929 16 H 4.249819 2.712030 1.085881 3.696739 5.561163 17 H 4.616628 3.887927 1.084005 2.485895 4.778981 18 H 3.447336 1.085890 2.712047 4.960267 6.025687 19 H 2.714917 1.084007 3.887938 5.556159 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687910 4.401604 0.000000 14 O 5.358877 4.447993 1.423901 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025703 4.960280 2.479553 3.678178 2.737221 17 H 5.915118 5.556156 2.969808 3.605525 3.576005 18 H 5.561147 3.696728 2.479549 3.678291 2.737203 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741997 0.000000 19 H 3.741980 4.931673 1.796616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656028 0.729954 -0.645180 2 6 0 0.656051 -0.729946 -0.645207 3 6 0 1.801726 -1.413556 -0.058742 4 6 0 2.852895 -0.723967 0.446477 5 6 0 2.852870 0.724031 0.446495 6 6 0 1.801671 1.413593 -0.058704 7 6 0 -0.484980 1.413389 -0.990929 8 6 0 -0.484894 -1.413430 -0.990996 9 1 0 1.784017 -2.503305 -0.058927 10 1 0 3.719665 -1.231783 0.868280 11 1 0 3.719623 1.231868 0.868305 12 1 0 1.783922 2.503342 -0.058860 13 16 0 -1.810946 0.000026 0.370620 14 8 0 -1.422270 -0.000149 1.740447 15 8 0 -3.125615 0.000042 -0.180961 16 1 0 -1.177482 -1.092412 -1.763270 17 1 0 -0.601061 -2.465859 -0.758693 18 1 0 -1.177470 1.092378 -1.763306 19 1 0 -0.601187 2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049592 0.7010678 0.6545951 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7120743,1.16099069,0. |C,-0.7120973,2.62089069,-0.000027|C,-1.8577723,3.30450069,0.586438|C, -2.9089413,2.61491169,1.091657|C,-2.9089163,1.16691369,1.091675|C,-1.8 577173,0.47735169,0.586476|C,0.4289337,0.47755569,-0.345749|C,0.428847 7,3.30437469,-0.345816|H,-1.8400633,4.39424969,0.586253|H,-3.7757113,3 .12272769,1.51346|H,-3.7756693,0.65907669,1.513485|H,-1.8399683,-0.612 39731,0.58632|S,1.7548997,1.89091869,1.0158|O,1.3662237,1.89109369,2.3 85627|O,3.0695687,1.89090269,0.464219|H,1.1214357,2.98335669,-1.11809| H,0.5450147,4.35680369,-0.113513|H,1.1214237,0.79856669,-1.118126|H,0. 5451407,-0.57486931,-0.113436||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0040017|RMSD=4.031e-009|RMSF=2.468e-005|Dipole=-1.2684818,-0.000203,- 0.7679463|PG=C01 [X(C8H8O2S1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:53:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7120743,1.16099069,0. C,0,-0.7120973,2.62089069,-0.000027 C,0,-1.8577723,3.30450069,0.586438 C,0,-2.9089413,2.61491169,1.091657 C,0,-2.9089163,1.16691369,1.091675 C,0,-1.8577173,0.47735169,0.586476 C,0,0.4289337,0.47755569,-0.345749 C,0,0.4288477,3.30437469,-0.345816 H,0,-1.8400633,4.39424969,0.586253 H,0,-3.7757113,3.12272769,1.51346 H,0,-3.7756693,0.65907669,1.513485 H,0,-1.8399683,-0.61239731,0.58632 S,0,1.7548997,1.89091869,1.0158 O,0,1.3662237,1.89109369,2.385627 O,0,3.0695687,1.89090269,0.464219 H,0,1.1214357,2.98335669,-1.11809 H,0,0.5450147,4.35680369,-0.113513 H,0,1.1214237,0.79856669,-1.118126 H,0,0.5451407,-0.57486931,-0.113436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.3685 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3686 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(13,16) 2.4796 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9758 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8234 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3767 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.975 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3759 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4146 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1407 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6242 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7812 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6243 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4144 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.141 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4371 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 91.3422 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.1543 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1928 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.3372 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.7821 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 91.3387 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 124.1571 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 121.1931 calculate D2E/DX2 analytically ! ! A27 A(13,8,17) 113.3393 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.782 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 73.2743 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.5964 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 107.0875 calculate D2E/DX2 analytically ! ! A32 A(7,13,16) 67.9855 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.5868 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 107.0886 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.9839 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.6017 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 139.299 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.3097 calculate D2E/DX2 analytically ! ! A39 A(15,13,16) 84.4124 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 84.4118 calculate D2E/DX2 analytically ! ! A41 A(16,13,18) 52.2794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7518 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7502 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4511 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5319 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0342 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9488 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 45.4575 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -36.8048 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 163.9736 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -123.9363 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) 153.8014 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4515 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5315 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0357 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9472 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -45.4555 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 36.796 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -163.9718 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) 123.9392 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -153.8092 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 5.423 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4889 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8024 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5364 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1723 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.72 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4891 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5362 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8022 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1726 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) -50.4043 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) 58.5414 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) -153.6205 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,16) -77.1628 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) -175.457 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) -66.5114 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) 81.3268 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,16) 157.7845 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) 50.4045 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) -58.5534 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) 153.6192 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) 77.1635 calculate D2E/DX2 analytically ! ! D49 D(17,8,13,7) 175.4564 calculate D2E/DX2 analytically ! ! D50 D(17,8,13,14) 66.4985 calculate D2E/DX2 analytically ! ! D51 D(17,8,13,15) -81.3289 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,18) -157.7846 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712074 1.160991 0.000000 2 6 0 -0.712097 2.620891 -0.000027 3 6 0 -1.857772 3.304501 0.586438 4 6 0 -2.908941 2.614912 1.091657 5 6 0 -2.908916 1.166914 1.091675 6 6 0 -1.857717 0.477352 0.586476 7 6 0 0.428934 0.477556 -0.345749 8 6 0 0.428848 3.304375 -0.345816 9 1 0 -1.840063 4.394250 0.586253 10 1 0 -3.775711 3.122728 1.513460 11 1 0 -3.775669 0.659077 1.513485 12 1 0 -1.839968 -0.612397 0.586320 13 16 0 1.754900 1.890919 1.015800 14 8 0 1.366224 1.891094 2.385627 15 8 0 3.069569 1.890903 0.464219 16 1 0 1.121436 2.983357 -1.118090 17 1 0 0.545015 4.356804 -0.113513 18 1 0 1.121424 0.798567 -1.118126 19 1 0 0.545141 -0.574869 -0.113436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500234 1.457338 0.000000 4 C 2.851636 2.453148 1.354893 0.000000 5 C 2.453142 2.851644 2.435045 1.447998 0.000000 6 C 1.457331 2.500238 2.827149 2.435045 1.354895 7 C 1.374236 2.452623 3.753614 4.216140 3.699006 8 C 2.452629 1.374218 2.469358 3.698989 4.216134 9 H 3.474193 2.181933 1.089893 2.136347 3.437091 10 H 3.940158 3.453725 2.137967 1.089534 2.180469 11 H 3.453718 3.940166 3.396471 2.180469 1.089533 12 H 2.181931 3.474197 3.916938 3.437091 2.136348 13 S 2.765973 2.766015 3.903071 4.720311 4.720288 14 O 3.247089 3.247055 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127561 6.054787 6.054762 16 H 2.816541 2.177909 3.447351 4.611147 4.942293 17 H 3.436041 2.146300 2.714896 4.051720 4.853609 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436043 4.616636 4.853621 4.051742 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684127 0.000000 10 H 3.396471 5.304020 4.600893 2.494637 0.000000 11 H 2.137969 4.600912 5.304014 4.307882 2.463651 12 H 1.089894 2.684151 4.621418 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687941 14 O 3.953404 3.215123 3.215092 4.447900 5.358833 15 O 5.127497 3.102668 3.102816 5.512361 7.033929 16 H 4.249819 2.712030 1.085881 3.696739 5.561163 17 H 4.616628 3.887927 1.084005 2.485895 4.778981 18 H 3.447336 1.085890 2.712047 4.960267 6.025687 19 H 2.714917 1.084007 3.887938 5.556159 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687910 4.401604 0.000000 14 O 5.358877 4.447993 1.423901 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025703 4.960280 2.479553 3.678178 2.737221 17 H 5.915118 5.556156 2.969808 3.605525 3.576005 18 H 5.561147 3.696728 2.479549 3.678291 2.737203 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741997 0.000000 19 H 3.741980 4.931673 1.796616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656028 0.729954 -0.645180 2 6 0 0.656051 -0.729946 -0.645207 3 6 0 1.801726 -1.413556 -0.058742 4 6 0 2.852895 -0.723967 0.446477 5 6 0 2.852870 0.724031 0.446495 6 6 0 1.801671 1.413593 -0.058704 7 6 0 -0.484980 1.413389 -0.990929 8 6 0 -0.484894 -1.413430 -0.990996 9 1 0 1.784017 -2.503305 -0.058927 10 1 0 3.719665 -1.231783 0.868280 11 1 0 3.719623 1.231868 0.868305 12 1 0 1.783922 2.503342 -0.058860 13 16 0 -1.810946 0.000026 0.370620 14 8 0 -1.422270 -0.000149 1.740447 15 8 0 -3.125615 0.000042 -0.180961 16 1 0 -1.177482 -1.092412 -1.763270 17 1 0 -0.601061 -2.465859 -0.758693 18 1 0 -1.177470 1.092378 -1.763306 19 1 0 -0.601187 2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049592 0.7010678 0.6545951 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239712947643 1.379412939180 -1.219213613786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239756468739 -1.379398242219 -1.219264636392 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404768482908 -2.671233878880 -0.111006399869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391189985177 -1.368099483304 0.843719147262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391142685097 1.368220177661 0.843753162332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404664436824 2.671303467979 -0.110934590276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916479714657 2.670917873951 -1.872584534505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916317087076 -2.670995863283 -1.872711146156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371303365663 -4.730561043162 -0.111355999203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029147925342 -2.327732615126 1.640811299291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029068459989 2.327893061883 1.640858542444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371123644849 4.730630630867 -0.111229387552 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.422192260610 0.000048825468 0.700370191999 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 O14 Shell 14 SP 6 bf 46 - 49 -2.687701066177 -0.000281861325 3.288968071432 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 O15 Shell 15 SP 6 bf 50 - 53 -5.906556626005 0.000079009402 -0.341966838104 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 H16 Shell 16 S 6 bf 54 - 54 -2.225118742620 -2.064359786785 -3.332097505704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -1.135840861380 -4.659798452157 -1.433722096308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225096151799 2.064294971083 -3.332165535845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.136079160756 4.659712894785 -1.433576587396 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 337.7042919881 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCTSE_vhp115.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) = 0.400167500248E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.80D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.09D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.95 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 -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28959 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 1 1 C 1S 0.06061 0.41300 -0.05953 -0.25036 -0.30076 2 1PX -0.02541 0.02949 -0.00343 0.18552 -0.00025 3 1PY -0.01002 -0.06031 0.00580 0.02705 -0.20440 4 1PZ 0.00349 0.03333 0.00418 0.06585 -0.01895 5 2 C 1S 0.06061 0.41300 -0.05953 -0.25038 0.30075 6 1PX -0.02541 0.02949 -0.00343 0.18552 0.00026 7 1PY 0.01002 0.06031 -0.00580 -0.02704 -0.20441 8 1PZ 0.00349 0.03333 0.00418 0.06585 0.01894 9 3 C 1S 0.01804 0.32679 -0.04892 0.17456 0.38231 10 1PX -0.00964 -0.01725 -0.00022 0.15223 -0.03735 11 1PY 0.00712 0.11651 -0.01661 0.06354 0.00331 12 1PZ -0.00276 -0.00814 0.00172 0.06945 -0.01756 13 4 C 1S 0.00847 0.29625 -0.04772 0.38775 0.17278 14 1PX -0.00569 -0.09898 0.01414 -0.03795 -0.07632 15 1PY 0.00161 0.04478 -0.00721 0.06444 -0.11989 16 1PZ -0.00227 -0.04783 0.00737 -0.01979 -0.03667 17 5 C 1S 0.00847 0.29625 -0.04772 0.38776 -0.17277 18 1PX -0.00569 -0.09898 0.01414 -0.03795 0.07632 19 1PY -0.00161 -0.04478 0.00721 -0.06444 -0.11989 20 1PZ -0.00227 -0.04783 0.00737 -0.01979 0.03666 21 6 C 1S 0.01804 0.32679 -0.04892 0.17457 -0.38230 22 1PX -0.00964 -0.01724 -0.00022 0.15223 0.03735 23 1PY -0.00712 -0.11651 0.01661 -0.06353 0.00331 24 1PZ -0.00276 -0.00814 0.00172 0.06945 0.01756 25 7 C 1S 0.06742 0.19933 -0.05041 -0.31642 -0.30276 26 1PX -0.00850 0.08852 0.00023 -0.05480 -0.09980 27 1PY -0.02720 -0.06518 0.01343 0.07969 -0.00181 28 1PZ 0.01846 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06741 0.19934 -0.05039 -0.31642 0.30275 30 1PX -0.00849 0.08851 0.00022 -0.05480 0.09980 31 1PY 0.02720 0.06519 -0.01343 -0.07969 -0.00180 32 1PZ 0.01846 0.02936 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01536 0.04581 0.17472 34 10 H 1S 0.00150 0.08384 -0.01414 0.14412 0.06973 35 11 H 1S 0.00150 0.08384 -0.01414 0.14412 -0.06973 36 12 H 1S 0.00608 0.09962 -0.01536 0.04582 -0.17472 37 13 S 1S 0.63390 -0.02775 -0.00745 -0.02247 -0.00001 38 1PX -0.15147 0.12063 0.30228 -0.09624 -0.00001 39 1PY -0.00003 0.00000 -0.00004 -0.00001 -0.04849 40 1PZ 0.14317 0.00140 0.36677 0.07486 0.00000 41 1D 0 0.04159 0.00556 0.07697 0.00421 0.00000 42 1D+1 0.07310 -0.01518 -0.00936 0.01604 0.00000 43 1D-1 -0.00001 0.00000 -0.00001 0.00000 0.00366 44 1D+2 0.05202 -0.01257 -0.04376 0.00716 0.00000 45 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.00447 46 14 O 1S 0.44567 0.02135 0.58783 0.06673 0.00000 47 1PX -0.09691 0.01910 -0.02872 -0.02634 0.00000 48 1PY 0.00003 0.00000 0.00003 0.00000 -0.01147 49 1PZ -0.24613 -0.00874 -0.18221 -0.00621 0.00000 50 15 O 1S 0.42851 -0.15815 -0.57020 0.08783 0.00001 51 1PX 0.22775 -0.04855 -0.17941 0.00866 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.01146 53 1PZ 0.12386 -0.03186 -0.04368 0.03045 0.00000 54 16 H 1S 0.03841 0.06963 -0.03630 -0.14304 0.09384 55 17 H 1S 0.02305 0.06507 -0.01685 -0.10630 0.14078 56 18 H 1S 0.03841 0.06963 -0.03631 -0.14304 -0.09385 57 19 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 1 1 C 1S 0.13119 -0.19799 -0.20643 -0.21132 -0.02950 2 1PX -0.15857 -0.21374 0.04180 -0.13359 0.03352 3 1PY 0.08666 0.07073 0.31046 -0.12602 -0.04743 4 1PZ -0.05868 -0.08265 0.03361 -0.06275 0.05927 5 2 C 1S -0.13121 -0.19797 -0.20643 0.21130 -0.02963 6 1PX 0.15856 -0.21374 0.04181 0.13362 0.03343 7 1PY 0.08667 -0.07075 -0.31046 -0.12599 0.04750 8 1PZ 0.05868 -0.08266 0.03360 0.06279 0.05922 9 3 C 1S 0.28205 -0.18687 0.29074 0.12662 0.03961 10 1PX 0.16705 0.14965 0.01810 -0.26164 0.01096 11 1PY 0.01299 -0.01753 -0.19788 -0.01174 0.01222 12 1PZ 0.07695 0.07983 0.01354 -0.13103 0.01561 13 4 C 1S 0.28042 0.29485 -0.10216 -0.24443 -0.03374 14 1PX -0.06408 0.15318 -0.10909 -0.06760 -0.05671 15 1PY -0.18575 0.11619 -0.20261 0.15082 -0.03133 16 1PZ -0.03184 0.07640 -0.05054 -0.03387 -0.02279 17 5 C 1S -0.28040 0.29487 -0.10217 0.24441 -0.03389 18 1PX 0.06409 0.15318 -0.10910 0.06756 -0.05676 19 1PY -0.18575 -0.11617 0.20261 0.15084 0.03123 20 1PZ 0.03184 0.07640 -0.05053 0.03385 -0.02281 21 6 C 1S -0.28206 -0.18686 0.29074 -0.12659 0.03969 22 1PX -0.16704 0.14967 0.01809 0.26164 0.01080 23 1PY 0.01299 0.01754 0.19789 -0.01174 -0.01221 24 1PZ -0.07694 0.07984 0.01354 0.13104 0.01553 25 7 C 1S 0.35973 0.28082 0.16840 0.24340 -0.08830 26 1PX 0.03078 -0.10636 -0.06138 -0.20055 -0.06985 27 1PY 0.00311 0.01004 0.17416 0.06880 -0.05494 28 1PZ 0.00224 -0.04935 -0.01184 -0.08765 0.04778 29 8 C 1S -0.35972 0.28084 0.16840 -0.24347 -0.08813 30 1PX -0.03079 -0.10636 -0.06137 0.20052 -0.06996 31 1PY 0.00311 -0.01004 -0.17416 0.06884 0.05487 32 1PZ -0.00224 -0.04935 -0.01184 0.08769 0.04770 33 9 H 1S 0.11677 -0.07307 0.24977 0.06686 0.00926 34 10 H 1S 0.13799 0.18816 -0.05352 -0.19401 -0.03989 35 11 H 1S -0.13798 0.18817 -0.05352 0.19399 -0.04001 36 12 H 1S -0.11677 -0.07306 0.24977 -0.06686 0.00931 37 13 S 1S 0.00001 0.09469 0.00689 0.00017 0.50451 38 1PX 0.00001 0.08003 -0.00412 0.00003 0.06769 39 1PY 0.06989 0.00001 0.00001 0.09154 -0.00001 40 1PZ 0.00000 -0.07195 -0.00405 -0.00002 -0.05747 41 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00671 42 1D+1 0.00000 -0.01223 -0.00061 0.00000 -0.00940 43 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00000 44 1D+2 0.00000 -0.01091 -0.00656 0.00000 -0.00919 45 1D-2 0.00544 0.00000 0.00000 0.00140 0.00000 46 14 O 1S 0.00000 -0.06130 0.00530 -0.00015 -0.49788 47 1PX 0.00000 0.01717 -0.00462 -0.00002 -0.05772 48 1PY 0.01823 0.00000 0.00000 0.03521 0.00003 49 1PZ 0.00000 -0.02295 0.00209 -0.00008 -0.28200 50 15 O 1S -0.00002 -0.12077 -0.02804 -0.00016 -0.49642 51 1PX 0.00000 0.02792 0.00610 0.00009 0.26848 52 1PY 0.02046 0.00000 0.00000 0.04503 -0.00001 53 1PZ 0.00000 -0.02669 -0.00337 0.00003 0.09337 54 16 H 1S -0.14825 0.19274 0.08303 -0.20668 -0.02073 55 17 H 1S -0.16437 0.13491 0.18092 -0.15852 -0.06256 56 18 H 1S 0.14826 0.19273 0.08303 0.20665 -0.02087 57 19 H 1S 0.16437 0.13490 0.18092 0.15848 -0.06268 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 1 1 C 1S 0.09121 -0.03617 0.20626 -0.06027 0.03528 2 1PX -0.15944 -0.11673 -0.15306 -0.21491 0.01689 3 1PY 0.08588 -0.24199 0.08107 0.06345 -0.00560 4 1PZ 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13 S 1S 0.00000 1.80219 38 1PX 0.00000 0.00000 0.81623 39 1PY 0.00000 0.00000 0.00000 0.75530 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.80755 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.10744 42 1D+1 0.00000 0.20239 43 1D-1 0.00000 0.00000 0.05506 44 1D+2 0.00000 0.00000 0.00000 0.06768 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04646 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87480 47 1PX 0.00000 1.66802 48 1PY 0.00000 0.00000 1.63599 49 1PZ 0.00000 0.00000 0.00000 1.46492 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87418 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51543 52 1PY 0.00000 1.64423 53 1PZ 0.00000 0.00000 1.63885 54 16 H 1S 0.00000 0.00000 0.00000 0.82429 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 0.82429 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96327 9 3 C 1S 1.11070 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13169 28 1PZ 1.08869 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13170 32 1PZ 1.08871 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 S 1S 1.80219 38 1PX 0.81623 39 1PY 0.75530 40 1PZ 0.80755 41 1D 0 0.10744 42 1D+1 0.20239 43 1D-1 0.05506 44 1D+2 0.06768 45 1D-2 0.04646 46 14 O 1S 1.87480 47 1PX 1.66802 48 1PY 1.63599 49 1PZ 1.46492 50 15 O 1S 1.87418 51 1PX 1.51543 52 1PY 1.64423 53 1PZ 1.63885 54 16 H 1S 0.82429 55 17 H 1S 0.83412 56 18 H 1S 0.82429 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412486 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.660309 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824288 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824287 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051232 2 C 0.051281 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172186 7 C -0.412486 8 C -0.412516 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051281 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 APT charges: 1 1 C -0.081705 2 C -0.081544 3 C -0.166630 4 C -0.161438 5 C -0.161487 6 C -0.166597 7 C -0.265308 8 C -0.265415 9 H 0.179005 10 H 0.190456 11 H 0.190459 12 H 0.179000 13 S 1.670985 14 O -0.792114 15 O -0.955198 16 H 0.123404 17 H 0.220332 18 H 0.123401 19 H 0.220331 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081705 2 C -0.081544 3 C 0.012376 4 C 0.029018 5 C 0.028972 6 C 0.012403 7 C 0.078423 8 C 0.078321 13 S 1.670985 14 O -0.792114 15 O -0.955198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2242 Y= 0.0005 Z= -1.9519 Tot= 3.7690 N-N= 3.377042919881D+02 E-N=-6.035078354724D+02 KE=-3.434108472017D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179078 -0.911257 2 O -1.109508 -1.101031 3 O -1.091813 -0.871286 4 O -1.031662 -1.024882 5 O -0.997353 -1.002876 6 O -0.910159 -0.910251 7 O -0.858946 -0.859459 8 O -0.782182 -0.777059 9 O -0.736725 -0.735604 10 O -0.731238 -0.607835 11 O -0.640868 -0.624417 12 O -0.619890 -0.575831 13 O -0.601207 -0.606880 14 O -0.554925 -0.472047 15 O -0.552543 -0.403008 16 O -0.541587 -0.426874 17 O -0.537178 -0.519987 18 O -0.532711 -0.426680 19 O -0.521923 -0.533820 20 O -0.512244 -0.481282 21 O -0.481921 -0.442157 22 O -0.466787 -0.448288 23 O -0.443616 -0.438854 24 O -0.435120 -0.269255 25 O -0.431643 -0.268673 26 O -0.415200 -0.381874 27 O -0.398925 -0.404903 28 O -0.329455 -0.292873 29 O -0.329420 -0.351301 30 V -0.054826 -0.293584 31 V -0.015575 -0.176715 32 V 0.016262 -0.263498 33 V 0.027776 -0.230664 34 V 0.046692 -0.097489 35 V 0.082046 -0.238587 36 V 0.102074 -0.037275 37 V 0.130756 -0.214246 38 V 0.134054 -0.206945 39 V 0.148535 -0.229285 40 V 0.159644 -0.195990 41 V 0.169949 -0.217896 42 V 0.175810 -0.197580 43 V 0.183568 -0.207578 44 V 0.196630 -0.235363 45 V 0.197516 -0.222730 46 V 0.201926 -0.240592 47 V 0.204240 -0.244122 48 V 0.208177 -0.268428 49 V 0.213877 -0.230337 50 V 0.215097 -0.230320 51 V 0.215312 -0.232401 52 V 0.220599 -0.225023 53 V 0.289594 -0.077290 54 V 0.293016 -0.123735 55 V 0.301278 -0.085659 56 V 0.302200 -0.106752 57 V 0.337487 -0.036261 Total kinetic energy from orbitals=-3.434108472017D+01 Exact polarizability: 160.714 -0.005 107.381 19.807 0.002 61.751 Approx polarizability: 131.005 -0.002 83.307 27.326 -0.001 56.608 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 --- -485.2922 -3.3042 -2.1198 -0.1936 -0.0181 0.5728 Low frequencies --- 1.5013 73.5738 77.5866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2234952 77.8534080 29.4608187 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 -- -485.2922 73.5738 77.5866 Red. masses -- 5.9673 7.6320 6.2026 Frc consts -- 0.8280 0.0243 0.0220 IR Inten -- 10.0564 3.4669 1.6066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 13 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 14 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 15 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 16 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 17 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 18 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.8662 149.7744 165.2433 Red. masses -- 6.5295 10.1628 4.1011 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4839 4.9747 16.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 0.03 0.02 -0.05 2 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 -0.03 0.02 0.05 3 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 4 6 0.08 0.08 -0.06 -0.18 0.00 0.10 0.04 -0.01 -0.10 5 6 -0.08 0.08 0.06 -0.18 0.00 0.10 -0.04 -0.01 0.10 6 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 7 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 0.12 0.05 -0.25 8 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 -0.12 0.05 0.25 9 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 10 1 0.16 0.14 -0.13 -0.25 0.00 0.25 0.10 -0.02 -0.25 11 1 -0.16 0.14 0.13 -0.25 0.00 0.25 -0.10 -0.02 0.25 12 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 13 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 0.08 0.00 14 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 -0.15 0.00 15 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 -0.11 0.00 16 1 0.01 -0.22 0.10 -0.17 0.00 0.03 -0.11 -0.07 0.19 17 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 -0.14 0.08 0.40 18 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 0.11 -0.07 -0.19 19 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5029 241.1945 287.5563 Red. masses -- 5.2906 13.1637 3.8473 Frc consts -- 0.1613 0.4512 0.1874 IR Inten -- 5.2528 83.4785 24.9808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.10 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.10 -0.03 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 14 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 15 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 16 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 17 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 18 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.0691 410.2258 442.4499 Red. masses -- 3.6333 2.5415 2.6370 Frc consts -- 0.2869 0.2520 0.3042 IR Inten -- 43.4767 0.5070 0.9988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 17 1 0.27 -0.21 0.21 0.35 -0.06 0.17 -0.21 0.03 -0.03 18 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 19 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.1917 486.2833 558.3563 Red. masses -- 2.9812 4.8309 6.7791 Frc consts -- 0.3544 0.6731 1.2452 IR Inten -- 47.0447 0.3592 1.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 17 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 18 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2320 729.2374 741.1605 Red. masses -- 3.1339 1.1331 1.0748 Frc consts -- 0.9262 0.3550 0.3479 IR Inten -- 0.0283 3.3505 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 0.02 0.01 0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 17 1 0.02 0.06 0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 18 1 0.16 -0.06 -0.12 0.27 0.15 -0.31 0.28 0.17 -0.34 19 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0041 820.6184 859.4781 Red. masses -- 1.2593 5.6170 2.7404 Frc consts -- 0.4904 2.2286 1.1927 IR Inten -- 73.9401 2.3869 6.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.11 0.01 0.05 -0.03 0.13 -0.05 2 6 -0.02 0.00 0.05 -0.11 0.01 -0.05 -0.03 -0.13 -0.05 3 6 0.03 0.00 -0.06 0.06 0.22 0.03 0.09 -0.14 0.05 4 6 0.02 0.00 -0.05 0.27 -0.16 0.13 0.05 -0.03 0.03 5 6 0.02 0.00 -0.05 -0.27 -0.16 -0.13 0.05 0.03 0.03 6 6 0.03 0.00 -0.06 -0.06 0.22 -0.03 0.09 0.14 0.05 7 6 0.00 0.03 -0.02 0.14 -0.05 0.08 -0.10 0.10 -0.03 8 6 0.00 -0.03 -0.02 -0.14 -0.05 -0.08 -0.10 -0.10 -0.03 9 1 -0.12 0.00 0.26 -0.06 0.20 -0.09 0.20 -0.14 0.09 10 1 -0.24 0.00 0.49 0.29 -0.05 0.14 0.14 0.10 0.00 11 1 -0.24 0.00 0.49 -0.29 -0.05 -0.14 0.14 -0.10 0.00 12 1 -0.12 0.00 0.26 0.06 0.20 0.09 0.20 0.14 0.09 13 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.20 -0.04 -0.20 -0.22 -0.25 -0.07 -0.13 0.14 0.07 17 1 -0.13 0.02 0.11 -0.06 -0.03 0.09 -0.53 -0.03 0.04 18 1 0.20 0.04 -0.20 0.22 -0.25 0.07 -0.13 -0.14 0.07 19 1 -0.13 -0.02 0.11 0.06 -0.03 -0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3066 944.5618 955.8747 Red. masses -- 1.4651 1.5136 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1285 5.6530 7.1794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 3 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 4 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 5 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 6 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 7 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 8 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 9 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.12 10 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.02 -0.14 -0.20 11 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 12 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 16 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 17 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 18 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 19 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.7007 976.2300 985.6460 Red. masses -- 1.6683 2.9147 1.6946 Frc consts -- 0.8997 1.6366 0.9700 IR Inten -- 21.1724 195.0584 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 14 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 15 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 16 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 17 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 18 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.2133 1049.1192 1103.5340 Red. masses -- 1.7274 1.1968 1.8017 Frc consts -- 1.0697 0.7761 1.2927 IR Inten -- 38.0861 2.1953 3.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 17 1 -0.25 0.14 0.36 0.29 -0.11 -0.31 0.04 0.01 0.03 18 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 19 1 -0.25 -0.14 0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0168 1193.3684 1223.2785 Red. masses -- 1.3489 1.0583 17.7465 Frc consts -- 1.0787 0.8880 15.6463 IR Inten -- 11.2467 1.5666 220.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 16 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 17 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 18 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 19 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8241 1304.7332 1314.1684 Red. masses -- 1.3218 1.1457 1.1767 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0140 13.4044 55.8908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 2 6 0.05 -0.08 0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 3 6 0.01 0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 7 6 0.00 0.03 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 8 6 0.00 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 10 1 -0.05 -0.07 -0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 11 1 0.05 -0.07 0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 12 1 0.61 0.04 0.29 0.00 -0.02 0.00 0.18 0.02 0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 17 1 0.07 0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 18 1 0.05 -0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 19 1 -0.07 0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7571 1381.9765 1449.3141 Red. masses -- 2.0046 1.9508 6.6488 Frc consts -- 2.1677 2.1951 8.2285 IR Inten -- 0.1098 1.8808 28.9686 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 17 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 18 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 19 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.7927 1640.7796 1652.2007 Red. masses -- 7.0277 9.5793 9.8628 Frc consts -- 9.7281 15.1945 15.8627 IR Inten -- 73.0886 3.5605 2.3193 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.07 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.03 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.03 0.04 -0.09 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 17 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.07 0.03 18 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 19 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.3427 2698.7362 2702.1410 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8940 4.6943 4.7117 IR Inten -- 0.4876 17.2420 89.9805 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 0.03 0.04 0.04 0.03 0.04 0.04 8 6 0.01 0.02 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 17 1 -0.01 0.02 0.00 -0.07 -0.36 0.06 0.07 0.38 -0.07 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.43 -0.38 -0.14 -0.41 19 1 0.01 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0334 2748.4153 2753.7078 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7574 4.7877 IR Inten -- 43.5629 53.1134 58.7917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0068 2761.6538 2770.5861 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1919 249.5301 21.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 5 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 7 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 8 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 10 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 11 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 17 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 18 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 19 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.138632574.274912757.03423 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00001 Z -0.02125 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00496 0.70107 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345401.5 (Joules/Mol) 82.55294 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.86 111.63 140.81 215.49 237.75 (Kelvin) 327.33 347.02 413.73 526.69 590.22 636.59 646.29 699.65 803.35 1018.99 1049.21 1066.36 1169.73 1180.69 1236.60 1286.71 1359.01 1375.29 1376.48 1404.58 1418.12 1475.05 1509.45 1587.74 1676.20 1716.99 1760.02 1825.55 1877.22 1890.79 1949.19 1988.35 2085.24 2205.34 2360.71 2377.15 2488.14 3882.87 3887.77 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095053 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.336 100.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.374 29.292 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.951 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.899 Vibration 7 0.658 1.777 1.794 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.378 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189993D-43 -43.721263 -100.671929 Total V=0 0.617152D+17 16.790392 38.661306 Vib (Bot) 0.245286D-57 -57.610327 -132.652680 Vib (Bot) 1 0.280182D+01 0.447440 1.030269 Vib (Bot) 2 0.265535D+01 0.424121 0.976575 Vib (Bot) 3 0.209788D+01 0.321781 0.740927 Vib (Bot) 4 0.135392D+01 0.131592 0.303002 Vib (Bot) 5 0.122144D+01 0.086872 0.200031 Vib (Bot) 6 0.866681D+00 -0.062140 -0.143084 Vib (Bot) 7 0.812514D+00 -0.090169 -0.207622 Vib (Bot) 8 0.665912D+00 -0.176583 -0.406597 Vib (Bot) 9 0.498665D+00 -0.302191 -0.695821 Vib (Bot) 10 0.431207D+00 -0.365314 -0.841166 Vib (Bot) 11 0.389951D+00 -0.408990 -0.941735 Vib (Bot) 12 0.382019D+00 -0.417915 -0.962285 Vib (Bot) 13 0.342070D+00 -0.465885 -1.072740 Vib (Bot) 14 0.278803D+00 -0.554703 -1.277251 Vib (V=0) 0.796761D+03 2.901328 6.680555 Vib (V=0) 1 0.334608D+01 0.524537 1.207790 Vib (V=0) 2 0.320201D+01 0.505423 1.163779 Vib (V=0) 3 0.265664D+01 0.424333 0.977062 Vib (V=0) 4 0.194329D+01 0.288538 0.664384 Vib (V=0) 5 0.181982D+01 0.260028 0.598736 Vib (V=0) 6 0.150057D+01 0.176256 0.405844 Vib (V=0) 7 0.145403D+01 0.162574 0.374341 Vib (V=0) 8 0.133273D+01 0.124742 0.287229 Vib (V=0) 9 0.120616D+01 0.081406 0.187445 Vib (V=0) 10 0.116026D+01 0.064554 0.148642 Vib (V=0) 11 0.113408D+01 0.054645 0.125825 Vib (V=0) 12 0.112924D+01 0.052785 0.121542 Vib (V=0) 13 0.110582D+01 0.043682 0.100583 Vib (V=0) 14 0.107248D+01 0.030388 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904794D+06 5.956550 13.715462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046861 -0.000037323 -0.000020786 2 6 0.000034897 0.000032846 -0.000017762 3 6 -0.000016767 0.000002979 0.000017385 4 6 0.000007088 0.000019754 -0.000001968 5 6 0.000008385 -0.000020159 -0.000002712 6 6 -0.000017938 -0.000003346 0.000018989 7 6 -0.000090759 -0.000003834 -0.000046263 8 6 -0.000076563 0.000005436 -0.000042906 9 1 -0.000000187 0.000000886 0.000000131 10 1 -0.000000650 0.000000169 -0.000000461 11 1 -0.000000816 -0.000000282 -0.000000381 12 1 -0.000000093 -0.000000527 0.000000017 13 16 0.000063090 0.000005291 0.000049071 14 8 -0.000003317 -0.000002587 0.000007788 15 8 0.000008937 -0.000000857 0.000002087 16 1 0.000011991 -0.000005865 0.000016226 17 1 0.000006094 -0.000002408 -0.000000025 18 1 0.000013030 0.000005660 0.000020224 19 1 0.000006715 0.000004167 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090759 RMS 0.000024678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045897 RMS 0.000010067 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04079 0.00608 0.00666 0.00730 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01700 Eigenvalues --- 0.01806 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03692 0.04564 0.06615 0.07903 0.10307 Eigenvalues --- 0.10509 0.10922 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15921 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30573 0.35691 0.38930 0.42779 Eigenvalues --- 0.49753 0.52283 0.55794 0.59538 0.63736 Eigenvalues --- 0.70390 Eigenvalue 1 is -4.08D-02 should be greater than 0.000000 Eigenvector: R13 R16 D10 D20 D13 1 -0.52907 -0.52902 -0.29157 0.29155 -0.24290 D23 R22 R21 A29 R3 1 0.24289 -0.11468 -0.11467 0.10804 0.09854 Angle between quadratic step and forces= 33.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021206 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00002 0.00000 0.00028 0.00028 2.75909 R2 2.75396 0.00002 0.00000 0.00015 0.00015 2.75411 R3 2.59693 -0.00004 0.00000 -0.00031 -0.00031 2.59662 R4 2.75397 0.00002 0.00000 0.00014 0.00014 2.75411 R5 2.59690 -0.00003 0.00000 -0.00027 -0.00027 2.59662 R6 2.56038 -0.00001 0.00000 -0.00008 -0.00008 2.56030 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00002 0.00000 0.00013 0.00013 2.73645 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00001 0.00000 -0.00009 -0.00009 2.56030 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47574 0.00005 0.00000 0.00128 0.00128 4.47702 R14 2.05203 0.00000 0.00000 -0.00005 -0.00005 2.05199 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R16 4.47601 0.00004 0.00000 0.00101 0.00101 4.47702 R17 2.05202 0.00000 0.00000 -0.00003 -0.00003 2.05199 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R19 2.69078 0.00001 0.00000 0.00001 0.00001 2.69080 R20 2.69417 0.00001 0.00000 0.00000 0.00000 2.69417 R21 4.68568 0.00000 0.00000 0.00006 0.00006 4.68574 R22 4.68567 0.00000 0.00000 0.00007 0.00007 4.68574 A1 2.05907 0.00000 0.00000 -0.00006 -0.00006 2.05901 A2 2.09131 0.00000 0.00000 0.00006 0.00006 2.09137 A3 2.11842 0.00000 0.00000 -0.00001 -0.00001 2.11841 A4 2.05905 0.00000 0.00000 -0.00004 -0.00004 2.05901 A5 2.09134 0.00000 0.00000 0.00003 0.00003 2.09137 A6 2.11841 0.00000 0.00000 0.00000 0.00000 2.11841 A7 2.11908 0.00000 0.00000 0.00002 0.00002 2.11911 A8 2.04449 0.00000 0.00000 -0.00004 -0.00004 2.04445 A9 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A10 2.10476 0.00000 0.00000 0.00003 0.00003 2.10479 A11 2.12274 0.00000 0.00000 0.00002 0.00002 2.12276 A12 2.05567 0.00000 0.00000 -0.00004 -0.00004 2.05563 A13 2.10476 0.00000 0.00000 0.00003 0.00003 2.10479 A14 2.05567 0.00000 0.00000 -0.00004 -0.00004 2.05563 A15 2.12274 0.00000 0.00000 0.00001 0.00001 2.12276 A16 2.11908 0.00000 0.00000 0.00003 0.00003 2.11911 A17 2.04450 0.00000 0.00000 -0.00005 -0.00005 2.04445 A18 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A19 1.59422 0.00001 0.00000 0.00010 0.00010 1.59433 A20 2.16690 0.00001 0.00000 0.00017 0.00017 2.16707 A21 2.11521 0.00000 0.00000 0.00011 0.00011 2.11532 A22 1.97811 -0.00001 0.00000 -0.00020 -0.00020 1.97791 A23 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95090 A24 1.59416 0.00001 0.00000 0.00017 0.00017 1.59433 A25 2.16695 0.00001 0.00000 0.00012 0.00012 2.16707 A26 2.11522 0.00000 0.00000 0.00010 0.00010 2.11532 A27 1.97814 -0.00001 0.00000 -0.00024 -0.00024 1.97791 A28 1.95096 -0.00001 0.00000 -0.00006 -0.00006 1.95090 A29 1.27888 -0.00002 0.00000 -0.00033 -0.00033 1.27855 A30 1.98263 0.00000 0.00000 -0.00023 -0.00023 1.98240 A31 1.86903 0.00001 0.00000 0.00028 0.00028 1.86931 A32 1.18657 -0.00001 0.00000 -0.00019 -0.00019 1.18638 A33 1.98246 0.00000 0.00000 -0.00006 -0.00006 1.98240 A34 1.86905 0.00001 0.00000 0.00026 0.00026 1.86931 A35 1.18654 -0.00001 0.00000 -0.00017 -0.00017 1.18638 A36 2.24452 0.00000 0.00000 -0.00004 -0.00004 2.24448 A37 2.43123 0.00000 0.00000 -0.00009 -0.00009 2.43113 A38 2.43141 0.00000 0.00000 -0.00028 -0.00028 2.43113 A39 1.47327 0.00000 0.00000 0.00028 0.00028 1.47355 A40 1.47326 0.00000 0.00000 0.00029 0.00029 1.47355 A41 0.91245 0.00000 0.00000 -0.00006 -0.00006 0.91239 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96273 0.00000 0.00000 -0.00009 -0.00009 2.96263 D3 -2.96270 0.00000 0.00000 0.00007 0.00007 -2.96263 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02533 0.00000 0.00000 -0.00005 -0.00005 0.02528 D6 -3.13342 0.00000 0.00000 -0.00005 -0.00005 -3.13347 D7 2.98511 0.00000 0.00000 -0.00011 -0.00011 2.98500 D8 -0.17364 0.00000 0.00000 -0.00011 -0.00011 -0.17375 D9 0.79338 0.00000 0.00000 0.00006 0.00006 0.79344 D10 -0.64236 0.00002 0.00000 0.00066 0.00066 -0.64170 D11 2.86188 0.00000 0.00000 -0.00008 -0.00008 2.86180 D12 -2.16310 0.00000 0.00000 0.00014 0.00014 -2.16296 D13 2.68434 0.00002 0.00000 0.00074 0.00074 2.68508 D14 -0.09460 0.00000 0.00000 0.00000 0.00000 -0.09460 D15 -0.02533 0.00000 0.00000 0.00005 0.00005 -0.02528 D16 3.13342 0.00000 0.00000 0.00005 0.00005 3.13347 D17 -2.98514 0.00000 0.00000 0.00014 0.00014 -2.98500 D18 0.17361 0.00000 0.00000 0.00014 0.00014 0.17375 D19 -0.79335 0.00000 0.00000 -0.00009 -0.00009 -0.79344 D20 0.64221 -0.00002 0.00000 -0.00051 -0.00051 0.64170 D21 -2.86185 0.00000 0.00000 0.00005 0.00005 -2.86180 D22 2.16315 0.00000 0.00000 -0.00019 -0.00019 2.16296 D23 -2.68448 -0.00002 0.00000 -0.00061 -0.00061 -2.68509 D24 0.09465 0.00000 0.00000 -0.00005 -0.00005 0.09460 D25 0.02599 0.00000 0.00000 -0.00005 -0.00005 0.02594 D26 -3.12069 0.00000 0.00000 -0.00001 -0.00001 -3.12070 D27 -3.13350 0.00000 0.00000 -0.00005 -0.00005 -3.13355 D28 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13670 0.00000 0.00000 0.00003 0.00003 3.13674 D31 -3.13669 0.00000 0.00000 -0.00004 -0.00004 -3.13674 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02599 0.00000 0.00000 0.00005 0.00005 -0.02594 D34 3.13350 0.00000 0.00000 0.00005 0.00005 3.13355 D35 3.12069 0.00000 0.00000 0.00001 0.00001 3.12070 D36 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D37 -0.87972 0.00000 0.00000 0.00009 0.00009 -0.87963 D38 1.02174 0.00000 0.00000 -0.00006 -0.00006 1.02168 D39 -2.68118 0.00000 0.00000 -0.00005 -0.00005 -2.68123 D40 -1.34675 0.00000 0.00000 0.00006 0.00006 -1.34669 D41 -3.06230 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D42 -1.16084 0.00000 0.00000 -0.00017 -0.00017 -1.16101 D43 1.41942 0.00000 0.00000 -0.00016 -0.00016 1.41926 D44 2.75386 0.00000 0.00000 -0.00005 -0.00005 2.75380 D45 0.87972 -0.00001 0.00000 -0.00009 -0.00009 0.87963 D46 -1.02195 0.00000 0.00000 0.00027 0.00027 -1.02168 D47 2.68116 -0.00001 0.00000 0.00007 0.00007 2.68123 D48 1.34676 0.00000 0.00000 -0.00007 -0.00007 1.34669 D49 3.06229 0.00000 0.00000 0.00004 0.00004 3.06233 D50 1.16062 0.00001 0.00000 0.00039 0.00039 1.16101 D51 -1.41946 0.00000 0.00000 0.00019 0.00019 -1.41926 D52 -2.75386 0.00000 0.00000 0.00006 0.00006 -2.75380 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.852229D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3685 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4796 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.975 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3759 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1407 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4144 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.141 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4371 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3422 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1543 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3372 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7821 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3387 -DE/DX = 0.0 ! ! A25 A(2,8,16) 124.1571 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1931 -DE/DX = 0.0 ! ! A27 A(13,8,17) 113.3393 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.782 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2743 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5964 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.0875 -DE/DX = 0.0 ! ! A32 A(7,13,16) 67.9855 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5868 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.0886 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9839 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.6017 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.299 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3097 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4124 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4118 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7518 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7502 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4511 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5319 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0342 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9488 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 45.4575 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -36.8048 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9736 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -123.9363 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 153.8014 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5315 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0357 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9472 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -45.4555 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 36.796 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -163.9718 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 123.9392 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -153.8092 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 5.423 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4889 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5364 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1723 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.72 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4891 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5362 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1726 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 58.5414 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -153.6205 -DE/DX = 0.0 ! ! D40 D(1,7,13,16) -77.1628 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) -175.457 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) -66.5114 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) 81.3268 -DE/DX = 0.0 ! ! D44 D(19,7,13,16) 157.7845 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) 50.4045 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) -58.5534 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) 153.6192 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) 77.1635 -DE/DX = 0.0 ! ! D49 D(17,8,13,7) 175.4564 -DE/DX = 0.0 ! ! D50 D(17,8,13,14) 66.4985 -DE/DX = 0.0 ! ! D51 D(17,8,13,15) -81.3289 -DE/DX = 0.0 ! ! D52 D(17,8,13,18) -157.7846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7120743,1.16099069,0.|C,-0.7120973,2.6208 9069,-0.000027|C,-1.8577723,3.30450069,0.586438|C,-2.9089413,2.6149116 9,1.091657|C,-2.9089163,1.16691369,1.091675|C,-1.8577173,0.47735169,0. 586476|C,0.4289337,0.47755569,-0.345749|C,0.4288477,3.30437469,-0.3458 16|H,-1.8400633,4.39424969,0.586253|H,-3.7757113,3.12272769,1.51346|H, -3.7756693,0.65907669,1.513485|H,-1.8399683,-0.61239731,0.58632|S,1.75 48997,1.89091869,1.0158|O,1.3662237,1.89109369,2.385627|O,3.0695687,1. 89090269,0.464219|H,1.1214357,2.98335669,-1.11809|H,0.5450147,4.356803 69,-0.113513|H,1.1214237,0.79856669,-1.118126|H,0.5451407,-0.57486931, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:54:00 2017.