Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5300. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg11 5 ex3 internal endo tstate pm6 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06954 -1.59582 1.2042 C -0.73175 -1.5514 0.07107 C -1.61205 -0.37386 -0.16177 C -1.1039 0.91647 0.37754 C 0.15317 0.8247 1.14911 C 0.51995 -0.37276 1.74754 H -3.46967 0.30595 -0.9687 H 0.46327 -2.53613 1.57697 H -0.93668 -2.45086 -0.5124 C -2.7828 -0.51151 -0.79868 C -1.72865 2.08922 0.19397 H 0.57086 1.76538 1.51308 H 1.25405 -0.38452 2.55584 H -1.36726 3.02414 0.5942 S 1.34607 0.37468 -0.77083 O 2.70741 0.48874 -0.34923 O 0.60041 -0.83583 -1.15022 H -2.64989 2.19655 -0.35802 H -3.13927 -1.4525 -1.19322 Add virtual bond connecting atoms O17 and C2 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,6) 1.4121 estimate D2E/DX2 ! ! R3 R(1,8) 1.0854 estimate D2E/DX2 ! ! R4 R(2,3) 1.4885 estimate D2E/DX2 ! ! R5 R(2,9) 1.0915 estimate D2E/DX2 ! ! R6 R(2,17) 1.9438 estimate D2E/DX2 ! ! R7 R(3,4) 1.488 estimate D2E/DX2 ! ! R8 R(3,10) 1.3399 estimate D2E/DX2 ! ! R9 R(4,5) 1.4778 estimate D2E/DX2 ! ! R10 R(4,11) 1.3414 estimate D2E/DX2 ! ! R11 R(5,6) 1.388 estimate D2E/DX2 ! ! R12 R(5,12) 1.0917 estimate D2E/DX2 ! ! R13 R(6,13) 1.092 estimate D2E/DX2 ! ! R14 R(7,10) 1.0812 estimate D2E/DX2 ! ! R15 R(10,19) 1.0808 estimate D2E/DX2 ! ! R16 R(11,14) 1.0793 estimate D2E/DX2 ! ! R17 R(11,18) 1.0793 estimate D2E/DX2 ! ! R18 R(15,16) 1.4297 estimate D2E/DX2 ! ! R19 R(15,17) 1.4715 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0583 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1519 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.1643 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6194 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.2111 estimate D2E/DX2 ! ! A6 A(1,2,17) 97.413 estimate D2E/DX2 ! ! A7 A(3,2,9) 117.2081 estimate D2E/DX2 ! ! A8 A(3,2,17) 90.9055 estimate D2E/DX2 ! ! A9 A(9,2,17) 95.5184 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.2988 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.6523 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.0409 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.2062 estimate D2E/DX2 ! ! A14 A(3,4,11) 123.3321 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.4611 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2286 estimate D2E/DX2 ! ! A17 A(4,5,12) 116.4878 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.9027 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.8051 estimate D2E/DX2 ! ! A20 A(1,6,13) 119.3362 estimate D2E/DX2 ! ! A21 A(5,6,13) 120.4032 estimate D2E/DX2 ! ! A22 A(3,10,7) 123.517 estimate D2E/DX2 ! ! A23 A(3,10,19) 123.4456 estimate D2E/DX2 ! ! A24 A(7,10,19) 113.0372 estimate D2E/DX2 ! ! A25 A(4,11,14) 123.4101 estimate D2E/DX2 ! ! A26 A(4,11,18) 123.6746 estimate D2E/DX2 ! ! A27 A(14,11,18) 112.9114 estimate D2E/DX2 ! ! A28 A(16,15,17) 128.6215 estimate D2E/DX2 ! ! A29 A(2,17,15) 119.2182 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -29.3284 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 167.0499 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 65.9677 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 159.7249 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -3.8968 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -104.979 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.2344 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -172.0554 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 171.2739 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -1.016 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 30.6253 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -148.3875 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -165.1087 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 15.8786 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -68.4319 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 112.5554 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -51.4388 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 68.5957 estimate D2E/DX2 ! ! D19 D(9,2,17,15) -173.9567 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -4.1723 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 176.1188 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 174.8028 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -4.9062 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 178.2708 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -1.5515 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.652 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.5257 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -23.6619 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 177.1076 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 156.0531 estimate D2E/DX2 ! ! D31 D(11,4,5,12) -3.1775 estimate D2E/DX2 ! ! D32 D(3,4,11,14) 179.2687 estimate D2E/DX2 ! ! D33 D(3,4,11,18) 0.0303 estimate D2E/DX2 ! ! D34 D(5,4,11,14) -0.4226 estimate D2E/DX2 ! ! D35 D(5,4,11,18) -179.661 estimate D2E/DX2 ! ! D36 D(4,5,6,1) 26.8892 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -160.9044 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -174.5877 estimate D2E/DX2 ! ! D39 D(12,5,6,13) -2.3813 estimate D2E/DX2 ! ! D40 D(16,15,17,2) 106.3531 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069538 -1.595816 1.204199 2 6 0 -0.731749 -1.551395 0.071073 3 6 0 -1.612051 -0.373858 -0.161773 4 6 0 -1.103899 0.916475 0.377543 5 6 0 0.153170 0.824701 1.149113 6 6 0 0.519950 -0.372759 1.747543 7 1 0 -3.469668 0.305950 -0.968701 8 1 0 0.463274 -2.536126 1.576974 9 1 0 -0.936676 -2.450863 -0.512396 10 6 0 -2.782802 -0.511512 -0.798676 11 6 0 -1.728652 2.089218 0.193970 12 1 0 0.570862 1.765385 1.513084 13 1 0 1.254051 -0.384519 2.555842 14 1 0 -1.367265 3.024137 0.594197 15 16 0 1.346074 0.374683 -0.770831 16 8 0 2.707408 0.488739 -0.349230 17 8 0 0.600413 -0.835830 -1.150223 18 1 0 -2.649888 2.196554 -0.358021 19 1 0 -3.139271 -1.452502 -1.193220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.487328 1.488537 0.000000 4 C 2.893427 2.514518 1.487965 0.000000 5 C 2.422588 2.755192 2.504191 1.477824 0.000000 6 C 1.412077 2.401351 2.861978 2.485138 1.388004 7 H 4.567733 3.468005 2.136355 2.789619 4.228380 8 H 1.085436 2.159980 3.464912 3.976823 3.402115 9 H 2.165703 1.091547 2.212017 3.486964 3.831148 10 C 3.650078 2.458585 1.339870 2.498270 3.768193 11 C 4.222976 3.776636 2.491364 1.341395 2.460194 12 H 3.412390 3.844115 3.485200 2.194294 1.091709 13 H 2.167314 3.388079 3.949694 3.463741 2.157090 14 H 4.876522 4.648982 3.489668 2.135074 2.730783 15 S 3.068086 2.955660 3.111554 2.759469 2.304717 16 O 3.703629 4.020771 4.408734 3.903488 2.980274 17 O 2.530358 1.943773 2.466870 2.882589 2.871295 18 H 4.921166 4.232080 2.778963 2.137695 3.465627 19 H 4.008068 2.721099 2.135359 3.496010 4.638140 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479588 0.000000 9 H 3.398176 3.771509 2.516465 0.000000 10 C 4.172608 1.081174 4.503308 2.692809 0.000000 11 C 3.678469 2.750088 5.301985 4.662458 2.976638 12 H 2.151563 4.961360 4.303331 4.914467 4.666429 13 H 1.091966 5.934027 2.492574 4.299203 5.250248 14 H 4.053479 3.775088 5.935760 5.602283 4.055201 15 S 2.753790 4.820295 3.842438 3.641627 4.223001 16 O 3.150176 6.210751 4.230391 4.684787 5.598652 17 O 2.935636 4.231096 3.216740 2.319008 3.416857 18 H 4.591584 2.149268 5.986171 4.955544 2.746901 19 H 4.817035 1.803254 4.671889 2.512304 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670710 0.000000 13 H 4.538098 2.485192 0.000000 14 H 1.079285 2.486995 4.726339 0.000000 15 S 3.650262 2.784111 3.413445 4.030523 0.000000 16 O 4.747128 3.108515 3.363669 4.890936 1.429681 17 O 3.973324 3.722955 3.790230 4.670557 1.471493 18 H 1.079301 3.749689 5.513010 1.799093 4.411047 19 H 4.056837 5.607492 5.873443 5.135675 4.861619 16 17 18 19 16 O 0.000000 17 O 2.614479 0.000000 18 H 5.622929 4.515240 0.000000 19 H 6.218070 3.790431 3.775270 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 0.121513 -1.598504 1.186281 2 6 0 -0.679774 -1.554083 0.053155 3 6 0 -1.560076 -0.376546 -0.179691 4 6 0 -1.051924 0.913787 0.359625 5 6 0 0.205145 0.822013 1.131195 6 6 0 0.571925 -0.375447 1.729625 7 1 0 -3.417693 0.303261 -0.986619 8 1 0 0.515250 -2.538814 1.559056 9 1 0 -0.884700 -2.453551 -0.530314 10 6 0 -2.730827 -0.514201 -0.816594 11 6 0 -1.676678 2.086530 0.176052 12 1 0 0.622837 1.762697 1.495166 13 1 0 1.306026 -0.387207 2.537924 14 1 0 -1.315291 3.021449 0.576279 15 16 0 1.398049 0.371995 -0.788749 16 8 0 2.759383 0.486052 -0.367148 17 8 0 0.652388 -0.838518 -1.168141 18 1 0 -2.597914 2.193865 -0.375939 19 1 0 -3.087296 -1.455191 -1.211138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589964 0.9421887 0.8589611 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229626998484 -3.020734641057 2.241746056327 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 -1.284586005598 -2.936791481622 0.100448242274 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 -2.948116236385 -0.711569441400 -0.339566928863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.987848710459 1.726806780369 0.679592610220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.387667471499 1.553379627045 2.137648602570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.080781768152 -0.709491660914 3.268517412273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.458503935938 0.573080655105 -1.864439857821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.973680635603 -4.797662841661 2.946188715513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.671841502981 -4.636539760293 -1.002148374754 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.160514933464 -0.971698335959 -1.543139172077 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.168461315529 3.942969589953 0.332689914828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.176990530765 3.331014954957 2.825454112883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.468031617388 -0.731714505737 4.795981155759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.485539283548 5.709710621054 1.089009335814 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 S15 Shell 15 SPD 6 bf 39 - 47 2.641929539377 0.702969395733 -1.490519747907 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 O16 Shell 16 SP 6 bf 48 - 51 5.214477922792 0.918504619850 -0.693809320556 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 O17 Shell 17 SP 6 bf 52 - 55 1.232835012985 -1.584568994332 -2.207466724914 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.909345108192 4.145804814383 -0.710421902990 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 -5.834143289557 -2.749911892172 -2.288719279450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638244511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064732967E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.10126 -0.27313 -0.14396 0.35307 0.16301 2 1PX 0.00171 0.03621 0.02180 0.02676 -0.07560 3 1PY 0.04800 -0.09256 -0.04753 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00837 0.00738 -0.09753 5 2 C 1S 0.08927 -0.31017 -0.14152 0.10926 0.37114 6 1PX 0.02674 -0.01370 0.03191 0.12449 -0.05109 7 1PY 0.03928 -0.09045 -0.02803 -0.04168 0.01023 8 1PZ 0.01722 -0.04569 -0.04839 0.11697 -0.00381 9 3 C 1S 0.07719 -0.33118 -0.20271 -0.31864 0.28880 10 1PX 0.03659 -0.05968 0.00521 0.13756 -0.07027 11 1PY 0.00483 -0.00401 -0.01204 -0.08995 -0.19272 12 1PZ 0.01454 -0.03319 -0.02213 0.06774 -0.07194 13 4 C 1S 0.09593 -0.31219 -0.20568 -0.29255 -0.33513 14 1PX 0.03573 -0.02285 0.00694 0.14016 -0.05899 15 1PY -0.02633 0.06632 0.01796 -0.06303 -0.17932 16 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 17 5 C 1S 0.14410 -0.26348 -0.17422 0.14110 -0.34805 18 1PX 0.01458 0.06249 0.03113 0.09308 0.05650 19 1PY -0.04765 0.08563 0.03547 -0.13501 -0.03352 20 1PZ -0.03496 0.02211 -0.00343 0.08532 0.01380 21 6 C 1S 0.13054 -0.26552 -0.16743 0.38709 -0.13397 22 1PX -0.01134 0.06622 0.03451 -0.02425 0.00240 23 1PY 0.01379 0.00094 -0.01110 -0.04452 -0.13037 24 1PZ -0.05637 0.08341 0.03585 -0.05444 0.00744 25 7 H 1S 0.00558 -0.05133 -0.04642 -0.15121 0.08966 26 8 H 1S 0.02616 -0.07595 -0.04268 0.13012 0.06589 27 9 H 1S 0.02158 -0.09744 -0.04472 0.02223 0.17207 28 10 C 1S 0.01832 -0.14982 -0.12289 -0.34722 0.30606 29 1PX 0.01551 -0.07821 -0.04867 -0.08865 0.09072 30 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 31 1PZ 0.00751 -0.04283 -0.03231 -0.05186 0.03915 32 11 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33670 33 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 34 1PY -0.01846 0.07561 0.05402 0.10385 0.07288 35 1PZ 0.00299 -0.00849 -0.00912 0.00722 -0.03916 36 12 H 1S 0.04681 -0.07392 -0.06399 0.03670 -0.16197 37 13 H 1S 0.03845 -0.07349 -0.05424 0.14774 -0.05679 38 14 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14793 39 15 S 1S 0.60943 0.10626 0.10003 -0.04458 -0.02020 40 1PX 0.12714 0.26910 -0.26946 -0.00179 0.05263 41 1PY -0.16398 0.07759 -0.24160 0.01689 -0.02020 42 1PZ 0.06209 0.02611 -0.14679 0.04502 -0.02514 43 1D 0 -0.04559 -0.01302 -0.01205 0.00825 -0.00666 44 1D+1 0.04292 0.02579 -0.00203 -0.00744 0.00661 45 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 46 1D+2 0.03782 0.04199 -0.05626 -0.00152 0.00712 47 1D-2 0.05140 -0.00477 0.04214 -0.00734 0.00320 48 16 O 1S 0.46266 0.40690 -0.38589 -0.02776 0.07630 49 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00910 50 1PY -0.04846 -0.00708 -0.02097 0.00250 -0.00684 51 1PZ -0.07100 -0.05437 0.01862 0.01521 -0.01369 52 17 O 1S 0.38057 -0.21621 0.61732 -0.07590 0.03555 53 1PX 0.12131 0.03941 0.10597 -0.01916 -0.03749 54 1PY 0.16578 -0.03557 0.17022 -0.03688 -0.03339 55 1PZ 0.08655 -0.05816 0.03301 0.02402 0.02382 56 18 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 57 19 H 1S 0.00530 -0.04991 -0.04145 -0.11962 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77493 -0.74983 -0.71957 1 1 C 1S -0.25410 0.31610 -0.10311 0.12730 -0.23285 2 1PX 0.10198 0.13686 -0.08784 -0.03475 -0.00722 3 1PY 0.12112 0.02046 -0.09795 -0.09383 0.15078 4 1PZ 0.15129 0.15804 -0.14988 -0.04453 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01044 0.12449 6 1PX -0.09981 0.10035 -0.00880 0.02741 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 8 1PZ -0.08858 0.09585 -0.09857 0.12719 -0.14076 9 3 C 1S 0.11435 -0.15249 -0.23523 -0.09437 0.19072 10 1PX -0.19106 -0.21738 -0.07345 -0.05182 0.08651 11 1PY 0.01445 0.05181 -0.27501 -0.00462 -0.16356 12 1PZ -0.09954 -0.09090 -0.11060 -0.01135 -0.00698 13 4 C 1S -0.13671 -0.13256 -0.22265 -0.01145 -0.20527 14 1PX 0.08552 -0.19026 0.12506 0.08284 -0.15208 15 1PY -0.14357 0.18820 0.25557 0.04206 -0.01522 16 1PZ 0.03763 -0.06495 0.12041 0.01187 -0.10742 17 5 C 1S 0.27440 -0.24968 0.27635 0.03107 -0.13714 18 1PX 0.11089 0.08294 0.11756 0.00699 0.19291 19 1PY -0.09731 -0.06291 0.14271 0.07556 -0.14519 20 1PZ 0.10493 0.08885 0.10133 -0.12688 0.12189 21 6 C 1S 0.29092 0.27487 -0.05403 -0.15733 0.20189 22 1PX 0.03890 0.05563 0.02952 -0.02268 0.10866 23 1PY 0.18132 -0.22783 0.22436 -0.04601 0.08966 24 1PZ 0.02149 0.06793 -0.00062 -0.07959 0.08433 25 7 H 1S 0.15699 0.17644 0.08392 0.07623 -0.19596 26 8 H 1S -0.12290 0.19086 -0.04566 0.08864 -0.18385 27 9 H 1S -0.14885 -0.08235 0.24118 -0.00372 0.06486 28 10 C 1S 0.36803 0.26029 0.17633 0.10771 -0.22134 29 1PX 0.01917 -0.08248 -0.11022 -0.07719 0.20028 30 1PY 0.00185 0.03998 -0.12433 -0.01253 -0.03570 31 1PZ 0.01034 -0.03102 -0.08885 -0.03640 0.08853 32 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 33 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14371 34 1PY 0.02427 0.04528 0.17898 0.01042 0.16591 35 1PZ -0.00798 -0.03195 0.03870 0.00525 -0.06507 36 12 H 1S 0.11844 -0.10620 0.24489 0.03015 -0.06851 37 13 H 1S 0.15098 0.17475 -0.01386 -0.11612 0.17396 38 14 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 39 15 S 1S 0.03622 -0.02967 -0.05022 0.48304 0.18348 40 1PX -0.03574 0.03716 0.00149 -0.07598 -0.00605 41 1PY 0.00529 -0.05086 0.02055 0.04413 0.00632 42 1PZ 0.02398 -0.05017 0.04852 0.00858 -0.00181 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00190 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00693 -0.00903 -0.00031 -0.01231 0.00126 47 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07647 0.00481 0.03271 -0.46370 -0.18805 49 1PX -0.00414 0.01110 0.01140 -0.22391 -0.10931 50 1PY 0.00241 -0.01338 0.00990 -0.00802 -0.01130 51 1PZ 0.01258 -0.01124 0.02393 -0.05697 -0.02899 52 17 O 1S -0.03828 0.04951 0.10083 -0.46685 -0.17066 53 1PX 0.03846 0.07467 -0.06039 0.15655 0.00901 54 1PY 0.04798 0.00618 -0.09030 0.24144 0.09268 55 1PZ -0.03249 -0.03576 0.01855 0.06527 0.03344 56 18 H 1S -0.12580 0.20262 0.08859 -0.02819 0.20767 57 19 H 1S 0.16220 0.12232 0.18651 0.08044 -0.14875 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05229 -0.06448 0.17656 0.04271 -0.02844 2 1PX -0.12414 -0.04554 -0.05892 0.27184 0.00268 3 1PY 0.30009 -0.15706 -0.19109 -0.01449 -0.09608 4 1PZ -0.18099 -0.22289 -0.01385 0.05136 -0.02305 5 2 C 1S -0.01957 0.09417 -0.12952 -0.10195 0.04282 6 1PX 0.13307 0.20468 0.04226 0.13312 -0.05158 7 1PY 0.20434 -0.23601 0.06870 0.13842 0.00169 8 1PZ 0.13768 -0.01695 0.23039 -0.21487 0.02396 9 3 C 1S -0.10338 -0.06979 0.18701 0.04984 -0.00995 10 1PX 0.12873 -0.01827 -0.19203 0.06254 0.10232 11 1PY 0.02654 0.31616 0.04823 0.01707 -0.00390 12 1PZ 0.08538 0.01135 -0.01174 -0.18023 0.00396 13 4 C 1S -0.09973 0.02622 -0.20390 -0.05264 0.00965 14 1PX 0.05170 -0.22613 0.00393 0.13461 0.01246 15 1PY -0.13608 -0.09894 -0.15459 -0.00273 0.00239 16 1PZ 0.01242 -0.17699 0.01700 -0.14172 -0.10039 17 5 C 1S -0.02102 0.01771 0.19868 -0.00613 -0.02198 18 1PX -0.04027 0.23094 0.13738 0.13690 0.08561 19 1PY -0.28385 -0.08676 0.15144 0.12905 0.05498 20 1PZ -0.06880 0.11495 0.11182 -0.24835 -0.05046 21 6 C 1S -0.03604 0.01079 -0.17101 -0.06858 -0.00834 22 1PX -0.21684 0.13290 -0.10666 0.15205 0.15644 23 1PY 0.05256 0.25674 0.10005 -0.18473 0.02353 24 1PZ -0.29299 0.01496 -0.11518 -0.09938 0.09058 25 7 H 1S 0.18336 0.20038 -0.06825 -0.03349 0.01868 26 8 H 1S -0.25814 -0.00491 0.17985 0.10763 0.03734 27 9 H 1S -0.18361 0.15476 -0.20194 -0.06586 0.01296 28 10 C 1S 0.08662 -0.01819 -0.04831 0.00250 -0.00425 29 1PX -0.24743 -0.10939 0.25787 0.10748 -0.07001 30 1PY 0.03872 0.31745 0.16760 0.01301 -0.04039 31 1PZ -0.11409 -0.00903 0.20687 -0.04948 -0.07086 32 11 C 1S 0.09136 -0.04691 0.03387 0.00578 0.00103 33 1PX -0.17097 -0.19055 -0.18124 0.03876 -0.00449 34 1PY 0.19103 -0.22784 0.26210 0.11614 -0.03597 35 1PZ -0.06949 -0.16655 -0.04586 -0.06552 -0.06938 36 12 H 1S -0.18854 0.03511 0.24723 0.05790 0.02996 37 13 H 1S -0.25734 0.07050 -0.19354 -0.01336 0.12131 38 14 H 1S 0.09570 -0.22938 0.12385 0.06447 -0.03874 39 15 S 1S -0.04479 0.02682 -0.06437 0.04712 -0.02761 40 1PX -0.04498 0.01622 -0.01331 -0.13911 -0.32971 41 1PY -0.02536 0.01390 -0.03422 0.16470 -0.18620 42 1PZ 0.08929 0.11884 -0.03157 0.37494 0.03896 43 1D 0 -0.00048 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0.96208 25 7 H 1S 0.83967 26 8 H 1S 0.82742 27 9 H 1S 0.85487 28 10 C 1S 1.12359 29 1PX 1.03871 30 1PY 1.14753 31 1PZ 1.01776 32 11 C 1S 1.12079 33 1PX 1.11312 34 1PY 1.06566 35 1PZ 1.10117 36 12 H 1S 0.82859 37 13 H 1S 0.85343 38 14 H 1S 0.83868 39 15 S 1S 1.87619 40 1PX 0.78379 41 1PY 0.86206 42 1PZ 0.82472 43 1D 0 0.05997 44 1D+1 0.09231 45 1D-1 0.03755 46 1D+2 0.10783 47 1D-2 0.16572 48 16 O 1S 1.87575 49 1PX 1.44263 50 1PY 1.66680 51 1PZ 1.64353 52 17 O 1S 1.88900 53 1PX 1.56518 54 1PY 1.57743 55 1PZ 1.59256 56 18 H 1S 0.83810 57 19 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353728 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008055 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900573 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349618 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996947 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827420 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854870 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327594 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828594 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853427 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810137 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628714 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624171 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C -0.353728 2 C 0.122844 3 C -0.008055 4 C 0.099427 5 C -0.349618 6 C 0.003053 7 H 0.160330 8 H 0.172580 9 H 0.145130 10 C -0.327594 11 C -0.400743 12 H 0.171406 13 H 0.146573 14 H 0.161324 15 S 1.189863 16 O -0.628714 17 O -0.624171 18 H 0.161899 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181148 2 C 0.267974 3 C -0.008055 4 C 0.099427 5 C -0.178213 6 C 0.149626 10 C -0.009069 11 C -0.077520 15 S 1.189863 16 O -0.628714 17 O -0.624171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477638244511D+02 E-N=-6.237550362922D+02 KE=-3.449015881754D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928050 2 O -1.109373 -1.039656 3 O -1.070077 -0.910542 4 O -1.018440 -1.022801 5 O -0.994998 -1.003383 6 O -0.902407 -0.909157 7 O -0.850865 -0.862411 8 O -0.774927 -0.775802 9 O -0.749835 -0.639448 10 O -0.719569 -0.713594 11 O -0.636362 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608350 14 O -0.586171 -0.493920 15 O -0.547632 -0.401868 16 O -0.543868 -0.468388 17 O -0.528234 -0.520687 18 O -0.521178 -0.435084 19 O -0.514941 -0.520542 20 O -0.494124 -0.478171 21 O -0.473589 -0.384954 22 O -0.457195 -0.441316 23 O -0.444289 -0.383729 24 O -0.437599 -0.394233 25 O -0.426619 -0.333404 26 O -0.405899 -0.387220 27 O -0.375555 -0.363646 28 O -0.350528 -0.278935 29 O -0.314147 -0.337409 30 V -0.032867 -0.297183 31 V -0.015012 -0.161497 32 V 0.014976 -0.156399 33 V 0.024353 -0.268686 34 V 0.047546 -0.207636 35 V 0.079106 -0.202489 36 V 0.097067 -0.079958 37 V 0.130775 -0.220408 38 V 0.134644 -0.223523 39 V 0.148238 -0.239213 40 V 0.163230 -0.183419 41 V 0.169326 -0.213325 42 V 0.184614 -0.243098 43 V 0.193203 -0.210277 44 V 0.202716 -0.185517 45 V 0.207491 -0.241324 46 V 0.209037 -0.240920 47 V 0.211126 -0.227798 48 V 0.215961 -0.239397 49 V 0.219392 -0.240667 50 V 0.221907 -0.234895 51 V 0.226223 -0.247095 52 V 0.233673 -0.249046 53 V 0.269974 -0.070486 54 V 0.280102 -0.125986 55 V 0.285790 -0.105897 56 V 0.291397 -0.109245 57 V 0.322463 -0.042691 Total kinetic energy from orbitals=-3.449015881754D+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 -0.000004900 0.000009558 0.000006284 2 6 -0.000004414 0.000001152 -0.000008303 3 6 0.000007953 -0.000006244 0.000008676 4 6 -0.000014787 0.000003776 -0.000010042 5 6 0.000019438 0.000034644 -0.000008022 6 6 0.000003024 -0.000047100 0.000025326 7 1 -0.000000080 0.000000002 -0.000000148 8 1 0.000002035 -0.000000832 -0.000001068 9 1 0.000004866 0.000006011 -0.000002080 10 6 0.000000738 0.000000374 -0.000000091 11 6 0.000001049 -0.000002730 0.000000157 12 1 -0.000005934 0.000008478 0.000012893 13 1 0.000000113 -0.000000865 0.000001146 14 1 0.000000105 0.000000552 0.000000117 15 16 0.000000329 0.000011029 -0.000049465 16 8 -0.000002524 0.000000283 0.000018531 17 8 -0.000006833 -0.000018128 0.000006539 18 1 -0.000000168 0.000000010 -0.000000387 19 1 -0.000000011 0.000000031 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049465 RMS 0.000012537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038685 RMS 0.000012429 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01002 0.01371 0.01622 0.01868 Eigenvalues --- 0.02012 0.02092 0.02154 0.02207 0.02864 Eigenvalues --- 0.02864 0.02884 0.02884 0.03788 0.04319 Eigenvalues --- 0.08915 0.10001 0.11605 0.14999 0.15612 Eigenvalues --- 0.15889 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16290 0.18756 0.21564 0.23294 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.32117 0.32574 Eigenvalues --- 0.34242 0.34586 0.34616 0.34635 0.35345 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.42257 Eigenvalues --- 0.44613 0.47107 0.56893 0.57234 0.86949 Eigenvalues --- 1.05616 RFO step: Lambda=-8.18116698D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00433307 RMS(Int)= 0.00001412 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00001 0.00000 0.00002 0.00002 2.62396 R2 2.66844 -0.00001 0.00000 -0.00002 -0.00002 2.66842 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67320 0.00001 0.00000 0.00007 0.00007 3.67326 R7 2.81185 0.00001 0.00000 0.00005 0.00005 2.81189 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79268 0.00002 0.00000 0.00007 0.00007 2.79276 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62295 0.00004 0.00000 0.00008 0.00008 2.62302 R12 2.06303 0.00001 0.00000 0.00003 0.00003 2.06306 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70170 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78072 0.00000 0.00000 0.00000 0.00000 2.78072 A1 2.06051 0.00002 0.00000 0.00015 0.00015 2.06066 A2 2.11450 -0.00001 0.00000 -0.00005 -0.00005 2.11445 A3 2.09726 -0.00001 0.00000 -0.00004 -0.00004 2.09722 A4 2.08775 -0.00001 0.00000 -0.00003 -0.00003 2.08773 A5 2.11553 0.00000 0.00000 -0.00008 -0.00008 2.11545 A6 1.70018 0.00004 0.00000 0.00033 0.00033 1.70051 A7 2.04567 0.00001 0.00000 0.00007 0.00007 2.04574 A8 1.58660 -0.00001 0.00000 0.00005 0.00005 1.58665 A9 1.66711 -0.00002 0.00000 -0.00024 -0.00024 1.66687 A10 2.01234 0.00001 0.00000 0.00006 0.00006 2.01240 A11 2.10578 0.00000 0.00000 -0.00003 -0.00003 2.10575 A12 2.16492 0.00000 0.00000 -0.00003 -0.00003 2.16489 A13 2.01073 0.00001 0.00000 0.00007 0.00007 2.01080 A14 2.15255 0.00000 0.00000 -0.00004 -0.00004 2.15251 A15 2.11990 0.00000 0.00000 -0.00003 -0.00003 2.11986 A16 2.09839 -0.00002 0.00000 -0.00004 -0.00004 2.09834 A17 2.03309 0.00001 0.00000 -0.00002 -0.00002 2.03307 A18 2.09270 0.00001 0.00000 -0.00002 -0.00002 2.09268 A19 2.09099 -0.00001 0.00000 0.00001 0.00001 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10143 0.00000 0.00000 0.00001 0.00001 2.10144 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00001 0.00000 0.00002 0.00002 2.24489 A29 2.08075 0.00004 0.00000 0.00015 0.00015 2.08090 D1 -0.51188 0.00000 0.00000 0.00038 0.00038 -0.51150 D2 2.91557 0.00001 0.00000 0.00052 0.00052 2.91609 D3 1.15135 0.00001 0.00000 0.00062 0.00062 1.15198 D4 2.78773 -0.00001 0.00000 -0.00002 -0.00002 2.78771 D5 -0.06801 0.00000 0.00000 0.00012 0.00012 -0.06789 D6 -1.83223 0.00001 0.00000 0.00022 0.00022 -1.83201 D7 0.00409 0.00000 0.00000 -0.00019 -0.00019 0.00390 D8 -3.00293 -0.00001 0.00000 -0.00036 -0.00036 -3.00329 D9 2.98929 0.00000 0.00000 0.00020 0.00020 2.98949 D10 -0.01773 0.00000 0.00000 0.00003 0.00003 -0.01770 D11 0.53451 0.00000 0.00000 -0.00023 -0.00023 0.53428 D12 -2.58985 0.00001 0.00000 -0.00012 -0.00012 -2.58997 D13 -2.88169 0.00000 0.00000 -0.00039 -0.00039 -2.88208 D14 0.27713 0.00000 0.00000 -0.00028 -0.00028 0.27685 D15 -1.19436 -0.00003 0.00000 -0.00064 -0.00064 -1.19500 D16 1.96446 -0.00003 0.00000 -0.00053 -0.00053 1.96394 D17 -0.89778 -0.00002 0.00000 -0.00992 -0.00992 -0.90769 D18 1.19722 -0.00003 0.00000 -0.00991 -0.00991 1.18731 D19 -3.03612 -0.00002 0.00000 -0.00984 -0.00984 -3.04596 D20 -0.07282 -0.00001 0.00000 -0.00012 -0.00012 -0.07294 D21 3.07385 0.00000 0.00000 0.00004 0.00004 3.07389 D22 3.05088 -0.00001 0.00000 -0.00024 -0.00024 3.05065 D23 -0.08563 0.00000 0.00000 -0.00008 -0.00008 -0.08571 D24 3.11141 0.00000 0.00000 -0.00006 -0.00006 3.11136 D25 -0.02708 0.00000 0.00000 -0.00006 -0.00006 -0.02714 D26 -0.01138 0.00000 0.00000 0.00006 0.00006 -0.01132 D27 3.13331 0.00000 0.00000 0.00006 0.00006 3.13337 D28 -0.41298 0.00001 0.00000 0.00031 0.00031 -0.41267 D29 3.09111 0.00001 0.00000 0.00054 0.00054 3.09165 D30 2.72364 0.00000 0.00000 0.00015 0.00015 2.72379 D31 -0.05546 0.00000 0.00000 0.00038 0.00038 -0.05507 D32 3.12883 0.00000 0.00000 -0.00008 -0.00008 3.12875 D33 0.00053 0.00000 0.00000 -0.00009 -0.00009 0.00044 D34 -0.00738 0.00000 0.00000 0.00008 0.00008 -0.00729 D35 -3.13568 0.00000 0.00000 0.00008 0.00008 -3.13560 D36 0.46930 0.00000 0.00000 -0.00016 -0.00016 0.46914 D37 -2.80831 0.00000 0.00000 0.00001 0.00001 -2.80830 D38 -3.04713 -0.00001 0.00000 -0.00040 -0.00040 -3.04753 D39 -0.04156 -0.00001 0.00000 -0.00023 -0.00023 -0.04180 D40 1.85621 -0.00004 0.00000 -0.00089 -0.00089 1.85532 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.024789 0.001800 NO RMS Displacement 0.004337 0.001200 NO Predicted change in Energy=-4.090588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068819 -1.597266 1.205578 2 6 0 -0.731964 -1.552629 0.072088 3 6 0 -1.611004 -0.374344 -0.161671 4 6 0 -1.101999 0.915749 0.377481 5 6 0 0.154474 0.823202 1.150003 6 6 0 0.519911 -0.374471 1.748920 7 1 0 -3.467599 0.306867 -0.969767 8 1 0 0.461446 -2.537803 1.578953 9 1 0 -0.937581 -2.452255 -0.510880 10 6 0 -2.781566 -0.511161 -0.799101 11 6 0 -1.725641 2.088956 0.193113 12 1 0 0.572454 1.763653 1.514290 13 1 0 1.253401 -0.386662 2.557769 14 1 0 -1.363720 3.023706 0.593256 15 16 0 1.339253 0.377747 -0.776792 16 8 0 2.698144 0.501857 -0.350175 17 8 0 0.601122 -0.839402 -1.149622 18 1 0 -2.646429 2.196885 -0.359510 19 1 0 -3.138701 -1.451969 -1.193476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388541 0.000000 3 C 2.487311 1.488526 0.000000 4 C 2.893407 2.514574 1.487989 0.000000 5 C 2.422621 2.755403 2.504301 1.477864 0.000000 6 C 1.412066 2.401460 2.862020 2.485177 1.388044 7 H 4.567724 3.467981 2.136355 2.789602 4.228409 8 H 1.085438 2.159963 3.464878 3.976798 3.402145 9 H 2.165658 1.091539 2.212049 3.487072 3.831415 10 C 3.650076 2.458556 1.339870 2.498271 3.768271 11 C 4.222962 3.776663 2.491357 1.341393 2.460205 12 H 3.412437 3.844370 3.485307 2.194327 1.091723 13 H 2.167306 3.388180 3.949724 3.463790 2.157131 14 H 4.876524 4.649040 3.489671 2.135073 2.730769 15 S 3.073185 2.955823 3.106128 2.753453 2.305357 16 O 3.706755 4.020555 4.401366 3.891257 2.970531 17 O 2.530746 1.943808 2.466947 2.883266 2.872634 18 H 4.921144 4.232058 2.778932 2.137693 3.465645 19 H 4.008087 2.721060 2.135358 3.496019 4.638244 6 7 8 9 10 6 C 0.000000 7 H 4.873984 0.000000 8 H 2.170786 5.479555 0.000000 9 H 3.398259 3.771515 2.516346 0.000000 10 C 4.172630 1.081174 4.503282 2.692805 0.000000 11 C 3.678521 2.750009 5.301963 4.662537 2.976587 12 H 2.151601 4.961330 4.303374 4.914815 4.666477 13 H 1.091967 5.933998 2.492525 4.299265 5.250241 14 H 4.053546 3.774991 5.935757 5.602398 4.055148 15 S 2.759778 4.811246 3.849742 3.641922 4.215661 16 O 3.149421 6.199863 4.238383 4.687334 5.590614 17 O 2.936716 4.230931 3.217018 2.318814 3.416605 18 H 4.591630 2.149163 5.986134 4.955561 2.746819 19 H 4.817067 1.803254 4.671880 2.512258 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670688 0.000000 13 H 4.538169 2.485235 0.000000 14 H 1.079286 2.486927 4.726441 0.000000 15 S 3.641775 2.785277 3.422132 4.022958 0.000000 16 O 4.731165 3.096275 3.366435 4.873246 1.429682 17 O 3.973921 3.724667 3.791463 4.671384 1.471493 18 H 1.079302 3.749670 5.513067 1.799094 4.401028 19 H 4.056786 5.607575 5.873439 5.135623 4.855260 16 17 18 19 16 O 0.000000 17 O 2.614496 0.000000 18 H 5.606931 4.515519 0.000000 19 H 6.212677 3.789913 3.775177 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 0.116982 -1.607612 1.179859 2 6 0 -0.683538 -1.554302 0.046558 3 6 0 -1.558792 -0.371975 -0.180913 4 6 0 -1.045732 0.913559 0.365241 5 6 0 0.210360 0.812836 1.137361 6 6 0 0.571914 -0.389213 1.729834 7 1 0 -3.413122 0.319506 -0.985479 8 1 0 0.506569 -2.551399 1.548185 9 1 0 -0.891962 -2.450108 -0.541277 10 6 0 -2.729718 -0.501614 -0.819173 11 6 0 -1.665611 2.089727 0.187156 12 1 0 0.631298 1.749968 1.506757 13 1 0 1.305277 -0.408110 2.538669 14 1 0 -1.300753 3.021143 0.592371 15 16 0 1.393912 0.374014 -0.791708 16 8 0 2.753148 0.491484 -0.364310 17 8 0 0.651943 -0.838745 -1.171169 18 1 0 -2.585993 2.203574 -0.364956 19 1 0 -3.089810 -1.439136 -1.218653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549948 0.9444097 0.8607796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8091314711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 ex3 internal endo tstate pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002726 -0.000341 0.001089 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644843132301E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027802 0.000013183 -0.000052646 2 6 0.000070300 -0.000011054 0.000086999 3 6 -0.000037755 -0.000000024 0.000018442 4 6 -0.000088118 0.000030520 0.000125214 5 6 -0.000296588 0.000008456 -0.000082514 6 6 0.000036848 0.000111050 -0.000152696 7 1 -0.000003481 0.000004900 0.000002040 8 1 0.000016448 -0.000003460 -0.000013665 9 1 0.000011835 0.000005822 -0.000018620 10 6 0.000009744 -0.000005140 -0.000001874 11 6 -0.000039736 0.000008268 -0.000024505 12 1 0.000029761 -0.000022401 -0.000014134 13 1 0.000015597 0.000010739 -0.000023837 14 1 -0.000001622 -0.000003548 0.000006103 15 16 0.000176629 -0.000200394 0.000573280 16 8 0.000217165 -0.000001441 -0.000255199 17 8 -0.000096091 0.000052672 -0.000171704 18 1 0.000009132 0.000005565 -0.000000147 19 1 -0.000002267 -0.000003712 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573280 RMS 0.000113495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643591 RMS 0.000179982 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 7.78D-06 DEPred=-4.09D-07 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.72D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00985 0.01353 0.01552 0.01818 0.01941 Eigenvalues --- 0.02042 0.02092 0.02172 0.02349 0.02864 Eigenvalues --- 0.02864 0.02884 0.02884 0.03787 0.06563 Eigenvalues --- 0.08742 0.10007 0.11789 0.15002 0.15723 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18481 0.21082 0.22025 0.24058 0.24959 Eigenvalues --- 0.24995 0.25000 0.29356 0.32152 0.33796 Eigenvalues --- 0.34331 0.34589 0.34620 0.34633 0.35346 Eigenvalues --- 0.35854 0.35895 0.36080 0.36081 0.42307 Eigenvalues --- 0.44831 0.47208 0.56901 0.57234 0.87042 Eigenvalues --- 1.05732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.04863145D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04758 0.95242 Iteration 1 RMS(Cart)= 0.00438118 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62396 -0.00017 -0.00002 0.00001 -0.00001 2.62395 R2 2.66842 0.00011 0.00002 -0.00001 0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00012 0.00002 0.00000 0.00002 2.81293 R5 2.06271 0.00000 0.00001 -0.00001 0.00000 2.06271 R6 3.67326 0.00006 -0.00006 0.00010 0.00004 3.67330 R7 2.81189 -0.00016 -0.00004 0.00002 -0.00002 2.81187 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79276 -0.00020 -0.00007 0.00005 -0.00002 2.79274 R10 2.53487 0.00003 0.00000 0.00000 0.00000 2.53487 R11 2.62302 0.00005 -0.00007 0.00009 0.00002 2.62304 R12 2.06306 -0.00001 -0.00003 0.00003 0.00000 2.06306 R13 2.06352 -0.00001 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00001 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 -0.00001 0.00000 0.00000 0.00000 2.03958 R18 2.70171 0.00013 0.00000 0.00001 0.00001 2.70171 R19 2.78072 0.00011 0.00000 0.00001 0.00001 2.78072 A1 2.06066 -0.00021 -0.00014 0.00012 -0.00002 2.06063 A2 2.11445 0.00007 0.00005 -0.00004 0.00001 2.11446 A3 2.09722 0.00013 0.00004 -0.00003 0.00002 2.09724 A4 2.08773 -0.00001 0.00003 -0.00001 0.00001 2.08774 A5 2.11545 0.00022 0.00008 -0.00003 0.00005 2.11550 A6 1.70051 -0.00045 -0.00032 0.00025 -0.00006 1.70044 A7 2.04574 -0.00022 -0.00007 -0.00001 -0.00008 2.04566 A8 1.58665 0.00057 -0.00005 0.00024 0.00019 1.58684 A9 1.66687 -0.00008 0.00023 -0.00031 -0.00007 1.66679 A10 2.01240 0.00021 -0.00005 0.00011 0.00006 2.01246 A11 2.10575 -0.00011 0.00003 -0.00006 -0.00003 2.10572 A12 2.16489 -0.00010 0.00003 -0.00006 -0.00003 2.16486 A13 2.01080 -0.00017 -0.00007 0.00004 -0.00002 2.01077 A14 2.15251 0.00006 0.00004 -0.00003 0.00001 2.15252 A15 2.11986 0.00011 0.00003 -0.00001 0.00002 2.11988 A16 2.09834 0.00006 0.00004 -0.00003 0.00001 2.09836 A17 2.03307 0.00000 0.00002 -0.00001 0.00001 2.03308 A18 2.09268 -0.00005 0.00001 -0.00002 -0.00001 2.09267 A19 2.09101 0.00014 -0.00001 0.00005 0.00004 2.09105 A20 2.08281 -0.00006 0.00000 -0.00001 -0.00001 2.08280 A21 2.10144 -0.00006 -0.00001 -0.00001 -0.00001 2.10143 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 -0.00001 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00001 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 -0.00013 -0.00002 0.00000 -0.00002 2.24487 A29 2.08090 0.00035 -0.00015 0.00024 0.00009 2.08099 D1 -0.51150 -0.00004 -0.00036 0.00038 0.00002 -0.51148 D2 2.91609 0.00003 -0.00050 0.00059 0.00009 2.91619 D3 1.15198 0.00036 -0.00059 0.00080 0.00021 1.15218 D4 2.78771 -0.00005 0.00002 0.00000 0.00002 2.78772 D5 -0.06789 0.00001 -0.00012 0.00021 0.00009 -0.06780 D6 -1.83201 0.00035 -0.00021 0.00042 0.00020 -1.83180 D7 0.00390 0.00018 0.00018 -0.00001 0.00017 0.00407 D8 -3.00329 0.00007 0.00034 -0.00030 0.00005 -3.00325 D9 2.98949 0.00018 -0.00019 0.00037 0.00018 2.98967 D10 -0.01770 0.00008 -0.00003 0.00008 0.00005 -0.01765 D11 0.53428 -0.00002 0.00022 -0.00042 -0.00021 0.53408 D12 -2.58997 -0.00001 0.00011 -0.00020 -0.00009 -2.59005 D13 -2.88208 -0.00001 0.00038 -0.00063 -0.00025 -2.88234 D14 0.27685 0.00000 0.00027 -0.00040 -0.00013 0.27672 D15 -1.19500 0.00017 0.00061 -0.00085 -0.00024 -1.19524 D16 1.96394 0.00018 0.00050 -0.00062 -0.00012 1.96381 D17 -0.90769 0.00056 0.00945 -0.00007 0.00937 -0.89832 D18 1.18731 0.00059 0.00944 -0.00002 0.00941 1.19673 D19 -3.04596 0.00043 0.00938 -0.00003 0.00935 -3.03661 D20 -0.07294 0.00012 0.00012 0.00010 0.00022 -0.07272 D21 3.07389 0.00006 -0.00003 0.00019 0.00016 3.07405 D22 3.05065 0.00011 0.00023 -0.00013 0.00010 3.05074 D23 -0.08571 0.00005 0.00008 -0.00004 0.00003 -0.08568 D24 3.11136 0.00000 0.00005 -0.00012 -0.00007 3.11129 D25 -0.02714 0.00000 0.00006 -0.00012 -0.00006 -0.02720 D26 -0.01132 0.00000 -0.00006 0.00012 0.00006 -0.01126 D27 3.13337 0.00000 -0.00006 0.00012 0.00007 3.13344 D28 -0.41267 -0.00004 -0.00029 0.00024 -0.00005 -0.41273 D29 3.09165 -0.00005 -0.00051 0.00043 -0.00008 3.09157 D30 2.72379 0.00003 -0.00014 0.00015 0.00001 2.72380 D31 -0.05507 0.00001 -0.00037 0.00035 -0.00002 -0.05509 D32 3.12875 0.00003 0.00008 -0.00005 0.00002 3.12877 D33 0.00044 0.00003 0.00009 -0.00006 0.00002 0.00046 D34 -0.00729 -0.00004 -0.00008 0.00004 -0.00004 -0.00733 D35 -3.13560 -0.00004 -0.00007 0.00003 -0.00004 -3.13564 D36 0.46914 -0.00006 0.00015 -0.00030 -0.00014 0.46900 D37 -2.80830 0.00004 -0.00001 -0.00001 -0.00002 -2.80832 D38 -3.04753 -0.00004 0.00038 -0.00050 -0.00011 -3.04765 D39 -0.04180 0.00007 0.00022 -0.00021 0.00001 -0.04178 D40 1.85532 0.00064 0.00085 -0.00028 0.00057 1.85589 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.025649 0.001800 NO RMS Displacement 0.004381 0.001200 NO Predicted change in Energy=-7.860185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069626 -1.595652 1.204355 2 6 0 -0.731622 -1.551297 0.071192 3 6 0 -1.611809 -0.373704 -0.161805 4 6 0 -1.103965 0.916629 0.377837 5 6 0 0.152901 0.824965 1.149806 6 6 0 0.519805 -0.372641 1.747984 7 1 0 -3.469311 0.306085 -0.969014 8 1 0 0.463246 -2.535976 1.577222 9 1 0 -0.936749 -2.450864 -0.512038 10 6 0 -2.782434 -0.511358 -0.798939 11 6 0 -1.728879 2.089289 0.194290 12 1 0 0.570095 1.765654 1.514382 13 1 0 1.253647 -0.384471 2.556519 14 1 0 -1.367773 3.024206 0.594779 15 16 0 1.346457 0.374037 -0.772687 16 8 0 2.707778 0.488284 -0.351079 17 8 0 0.600566 -0.836751 -1.150760 18 1 0 -2.649976 2.196554 -0.357947 19 1 0 -3.138781 -1.452329 -1.193639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388533 0.000000 3 C 2.487323 1.488536 0.000000 4 C 2.893441 2.514623 1.487979 0.000000 5 C 2.422662 2.755432 2.504263 1.477853 0.000000 6 C 1.412072 2.401444 2.862006 2.485186 1.388054 7 H 4.567736 3.467972 2.136355 2.789559 4.228363 8 H 1.085439 2.159961 3.464894 3.976828 3.402194 9 H 2.165683 1.091538 2.212004 3.487098 3.831464 10 C 3.650086 2.458542 1.339870 2.498242 3.768230 11 C 4.222989 3.776710 2.491354 1.341394 2.460208 12 H 3.412471 3.844401 3.485278 2.194322 1.091724 13 H 2.167305 3.388160 3.949714 3.463791 2.157131 14 H 4.876554 4.649091 3.489665 2.135073 2.730781 15 S 3.068984 2.955919 3.111854 2.760921 2.307357 16 O 3.704323 4.020905 4.408819 3.904380 2.982182 17 O 2.530690 1.943828 2.467194 2.883813 2.873031 18 H 4.921163 4.232095 2.778937 2.137694 3.465645 19 H 4.008091 2.721030 2.135359 3.495995 4.638208 6 7 8 9 10 6 C 0.000000 7 H 4.873992 0.000000 8 H 2.170801 5.479565 0.000000 9 H 3.398273 3.771401 2.516393 0.000000 10 C 4.172630 1.081175 4.503294 2.692684 0.000000 11 C 3.678538 2.749945 5.301980 4.662548 2.976550 12 H 2.151605 4.961290 4.303416 4.914873 4.666442 13 H 1.091967 5.934019 2.492536 4.299286 5.250252 14 H 4.053567 3.774929 5.935777 5.602429 4.055111 15 S 2.755842 4.820248 3.843217 3.641570 4.222838 16 O 3.151902 6.210594 4.231126 4.684771 5.598419 17 O 2.936773 4.231194 3.216848 2.318763 3.416774 18 H 4.591647 2.149090 5.986140 4.955541 2.746782 19 H 4.817066 1.803254 4.671890 2.512090 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670704 0.000000 13 H 4.538179 2.485222 0.000000 14 H 1.079286 2.486957 4.726451 0.000000 15 S 3.651689 2.787476 3.415781 4.032420 0.000000 16 O 4.748113 3.111480 3.366055 4.892409 1.429685 17 O 3.974567 3.725106 3.791436 4.672071 1.471496 18 H 1.079301 3.749686 5.513082 1.799093 4.411923 19 H 4.056751 5.607544 5.873451 5.135589 4.861089 16 17 18 19 16 O 0.000000 17 O 2.614489 0.000000 18 H 5.623501 4.516139 0.000000 19 H 6.217568 3.789920 3.775138 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 0.121331 -1.597552 1.187715 2 6 0 -0.679158 -1.554085 0.053981 3 6 0 -1.559670 -0.376970 -0.180200 4 6 0 -1.052726 0.913838 0.359156 5 6 0 0.203646 0.823071 1.132032 6 6 0 0.570633 -0.374089 1.731050 7 1 0 -3.416897 0.301656 -0.989018 8 1 0 0.515081 -2.537532 1.561314 9 1 0 -0.883514 -2.454024 -0.528947 10 6 0 -2.729800 -0.515420 -0.818069 11 6 0 -1.677997 2.086150 0.174602 12 1 0 0.620203 1.764111 1.496430 13 1 0 1.303925 -0.385219 2.540094 14 1 0 -1.317551 3.021412 0.574878 15 16 0 1.398708 0.371689 -0.789421 16 8 0 2.759692 0.486704 -0.366935 17 8 0 0.653574 -0.839592 -1.167409 18 1 0 -2.598759 2.192764 -0.378319 19 1 0 -3.085489 -1.456732 -1.212550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581350 0.9417916 0.8588849 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7342709898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 ex3 internal endo tstate pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003047 0.000573 -0.001253 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644093525324E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095218 -0.000070112 -0.000113953 2 6 -0.000030342 -0.000029728 0.000148997 3 6 0.000030716 0.000001043 0.000016805 4 6 0.000104867 -0.000032676 -0.000018095 5 6 -0.000024173 -0.000143050 0.000093523 6 6 0.000002499 0.000246249 -0.000094664 7 1 -0.000000233 -0.000000544 0.000000430 8 1 0.000011662 0.000000854 -0.000010691 9 1 0.000010143 0.000006020 -0.000009164 10 6 -0.000006464 -0.000001275 -0.000008467 11 6 -0.000001255 0.000008192 -0.000004943 12 1 0.000020563 -0.000032094 -0.000056985 13 1 0.000006415 0.000001626 -0.000015459 14 1 0.000001126 -0.000001589 -0.000001489 15 16 -0.000068711 -0.000105174 0.000096271 16 8 -0.000079281 0.000003050 -0.000014036 17 8 0.000117225 0.000148408 -0.000010085 18 1 -0.000000123 0.000000005 0.000003266 19 1 0.000000582 0.000000792 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246249 RMS 0.000064494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415240 RMS 0.000069696 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.50D-06 DEPred=-7.86D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 2.5227D-01 4.8807D-02 Trust test= 9.54D-01 RLast= 1.63D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.01009 0.01382 0.01593 0.01904 0.02000 Eigenvalues --- 0.02092 0.02162 0.02302 0.02842 0.02864 Eigenvalues --- 0.02873 0.02884 0.02888 0.04016 0.06560 Eigenvalues --- 0.09968 0.11651 0.13149 0.15002 0.15727 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18899 0.21262 0.22013 0.24822 0.24992 Eigenvalues --- 0.24995 0.27097 0.32019 0.33385 0.34298 Eigenvalues --- 0.34583 0.34592 0.34619 0.35345 0.35853 Eigenvalues --- 0.35894 0.36080 0.36081 0.41007 0.42268 Eigenvalues --- 0.45024 0.56896 0.57220 0.72145 0.95207 Eigenvalues --- 1.09390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.93183831D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.14716 0.04030 0.81254 Iteration 1 RMS(Cart)= 0.00068531 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.00013 -0.00001 -0.00004 -0.00005 2.62390 R2 2.66843 0.00007 0.00001 0.00002 0.00003 2.66846 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81293 -0.00005 0.00000 -0.00003 -0.00003 2.81290 R5 2.06271 0.00000 0.00001 -0.00001 0.00000 2.06271 R6 3.67330 -0.00005 -0.00009 0.00001 -0.00007 3.67323 R7 2.81187 -0.00003 -0.00002 0.00000 -0.00002 2.81185 R8 2.53199 0.00001 0.00000 0.00000 0.00000 2.53199 R9 2.79274 -0.00008 -0.00004 0.00001 -0.00003 2.79270 R10 2.53487 0.00001 0.00000 0.00000 0.00000 2.53487 R11 2.62304 -0.00020 -0.00008 0.00002 -0.00006 2.62298 R12 2.06306 -0.00004 -0.00002 0.00001 -0.00002 2.06304 R13 2.06352 -0.00001 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70171 -0.00008 -0.00001 0.00000 -0.00001 2.70170 R19 2.78072 -0.00014 -0.00001 -0.00002 -0.00002 2.78070 A1 2.06063 -0.00004 -0.00010 0.00002 -0.00009 2.06055 A2 2.11446 0.00002 0.00004 -0.00002 0.00002 2.11447 A3 2.09724 0.00001 0.00002 -0.00001 0.00001 2.09725 A4 2.08774 0.00005 0.00001 -0.00001 0.00000 2.08774 A5 2.11550 -0.00002 0.00002 0.00002 0.00005 2.11555 A6 1.70044 -0.00011 -0.00021 -0.00003 -0.00025 1.70020 A7 2.04566 -0.00001 0.00001 0.00001 0.00002 2.04568 A8 1.58684 -0.00010 -0.00020 0.00003 -0.00018 1.58666 A9 1.66679 0.00014 0.00026 -0.00009 0.00017 1.66696 A10 2.01246 -0.00004 -0.00010 0.00004 -0.00006 2.01240 A11 2.10572 0.00002 0.00005 -0.00002 0.00003 2.10575 A12 2.16486 0.00002 0.00005 -0.00002 0.00003 2.16489 A13 2.01077 0.00000 -0.00004 0.00001 -0.00003 2.01074 A14 2.15252 0.00000 0.00003 -0.00001 0.00002 2.15254 A15 2.11988 -0.00001 0.00001 0.00000 0.00001 2.11989 A16 2.09836 0.00003 0.00002 0.00000 0.00002 2.09838 A17 2.03308 -0.00001 0.00001 0.00001 0.00002 2.03310 A18 2.09267 -0.00001 0.00002 0.00001 0.00003 2.09271 A19 2.09105 0.00000 -0.00004 0.00003 -0.00002 2.09103 A20 2.08280 0.00000 0.00001 -0.00001 0.00000 2.08280 A21 2.10143 -0.00001 0.00001 -0.00001 -0.00001 2.10142 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00003 0.00000 0.00002 0.00001 2.24489 A29 2.08099 -0.00042 -0.00020 -0.00004 -0.00025 2.08075 D1 -0.51148 0.00002 -0.00032 0.00003 -0.00030 -0.51177 D2 2.91619 -0.00006 -0.00050 -0.00009 -0.00059 2.91560 D3 1.15218 -0.00015 -0.00068 0.00004 -0.00064 1.15154 D4 2.78772 0.00006 0.00000 0.00014 0.00014 2.78786 D5 -0.06780 -0.00001 -0.00018 0.00002 -0.00015 -0.06795 D6 -1.83180 -0.00010 -0.00036 0.00015 -0.00021 -1.83201 D7 0.00407 -0.00001 0.00001 0.00007 0.00008 0.00415 D8 -3.00325 0.00002 0.00025 0.00005 0.00030 -3.00294 D9 2.98967 -0.00006 -0.00031 -0.00004 -0.00035 2.98932 D10 -0.01765 -0.00002 -0.00007 -0.00006 -0.00013 -0.01778 D11 0.53408 -0.00002 0.00036 -0.00003 0.00033 0.53441 D12 -2.59005 -0.00005 0.00017 -0.00008 0.00009 -2.58997 D13 -2.88234 0.00005 0.00054 0.00008 0.00062 -2.88172 D14 0.27672 0.00002 0.00034 0.00003 0.00037 0.27709 D15 -1.19524 0.00015 0.00073 -0.00001 0.00072 -1.19452 D16 1.96381 0.00012 0.00053 -0.00006 0.00047 1.96428 D17 -0.89832 -0.00003 0.00007 0.00005 0.00011 -0.89821 D18 1.19673 0.00000 0.00002 0.00004 0.00007 1.19679 D19 -3.03661 -0.00002 0.00003 0.00005 0.00008 -3.03653 D20 -0.07272 0.00001 -0.00009 -0.00005 -0.00014 -0.07286 D21 3.07405 -0.00001 -0.00016 -0.00003 -0.00020 3.07385 D22 3.05074 0.00005 0.00011 0.00001 0.00012 3.05086 D23 -0.08568 0.00002 0.00004 0.00002 0.00006 -0.08562 D24 3.11129 0.00002 0.00010 0.00003 0.00013 3.11142 D25 -0.02720 0.00001 0.00010 0.00002 0.00013 -0.02708 D26 -0.01126 -0.00002 -0.00010 -0.00003 -0.00014 -0.01139 D27 3.13344 -0.00002 -0.00010 -0.00004 -0.00014 3.13330 D28 -0.41273 0.00000 -0.00020 0.00015 -0.00005 -0.41278 D29 3.09157 -0.00004 -0.00037 0.00008 -0.00028 3.09128 D30 2.72380 0.00002 -0.00013 0.00013 0.00000 2.72380 D31 -0.05509 -0.00002 -0.00030 0.00007 -0.00023 -0.05532 D32 3.12877 0.00001 0.00005 -0.00001 0.00004 3.12881 D33 0.00046 0.00001 0.00005 -0.00001 0.00004 0.00051 D34 -0.00733 -0.00001 -0.00003 0.00001 -0.00002 -0.00736 D35 -3.13564 -0.00001 -0.00003 0.00001 -0.00002 -3.13566 D36 0.46900 0.00000 0.00026 -0.00016 0.00009 0.46909 D37 -2.80832 -0.00004 0.00001 -0.00014 -0.00013 -2.80846 D38 -3.04765 0.00004 0.00042 -0.00009 0.00033 -3.04732 D39 -0.04178 0.00001 0.00018 -0.00008 0.00010 -0.04168 D40 1.85589 -0.00002 0.00024 -0.00021 0.00003 1.85592 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-3.189251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069540 -1.595829 1.204235 2 6 0 -0.731766 -1.551423 0.071146 3 6 0 -1.611984 -0.373846 -0.161727 4 6 0 -1.103853 0.916494 0.377598 5 6 0 0.153150 0.824741 1.149297 6 6 0 0.519976 -0.372783 1.747613 7 1 0 -3.469529 0.306020 -0.968775 8 1 0 0.463316 -2.536145 1.576960 9 1 0 -0.936720 -2.450884 -0.512310 10 6 0 -2.782698 -0.511464 -0.798706 11 6 0 -1.728600 2.089229 0.193956 12 1 0 0.570735 1.765420 1.513421 13 1 0 1.254090 -0.384587 2.555899 14 1 0 -1.367250 3.024156 0.594199 15 16 0 1.345881 0.374602 -0.771332 16 8 0 2.707055 0.489007 -0.349315 17 8 0 0.600437 -0.836164 -1.150310 18 1 0 -2.649790 2.196554 -0.358113 19 1 0 -3.139170 -1.452441 -1.193278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388508 0.000000 3 C 2.487291 1.488523 0.000000 4 C 2.893432 2.514553 1.487968 0.000000 5 C 2.422636 2.755293 2.504215 1.477834 0.000000 6 C 1.412088 2.401373 2.861963 2.485155 1.388023 7 H 4.567714 3.467978 2.136356 2.789591 4.228368 8 H 1.085438 2.159948 3.464886 3.976833 3.402154 9 H 2.165688 1.091538 2.212006 3.486991 3.831249 10 C 3.650054 2.458553 1.339871 2.498255 3.768204 11 C 4.222988 3.776653 2.491356 1.341395 2.460201 12 H 3.412446 3.844231 3.485232 2.194314 1.091715 13 H 2.167316 3.388086 3.949681 3.463769 2.157098 14 H 4.876554 4.649016 3.489662 2.135072 2.730784 15 S 3.068307 2.955666 3.111391 2.759508 2.305222 16 O 3.703585 4.020651 4.408379 3.903098 2.980098 17 O 2.530380 1.943789 2.466949 2.882866 2.871734 18 H 4.921164 4.232069 2.778950 2.137696 3.465635 19 H 4.008049 2.721058 2.135360 3.496001 4.638166 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479593 0.000000 9 H 3.398193 3.771472 2.516430 0.000000 10 C 4.172605 1.081175 4.503303 2.692770 0.000000 11 C 3.678511 2.750020 5.302007 4.662458 2.976593 12 H 2.151589 4.961338 4.303375 4.914593 4.666439 13 H 1.091965 5.934040 2.492558 4.299201 5.250251 14 H 4.053540 3.775014 5.935802 5.602301 4.055156 15 S 2.754231 4.819943 3.842635 3.641528 4.222680 16 O 3.150096 6.210266 4.230419 4.684722 5.598240 17 O 2.935839 4.231094 3.216634 2.318882 3.416820 18 H 4.591621 2.149185 5.986182 4.955508 2.746843 19 H 4.817037 1.803254 4.671888 2.512249 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670727 0.000000 13 H 4.538169 2.485209 0.000000 14 H 1.079285 2.487001 4.726438 0.000000 15 S 3.650227 2.784838 3.413980 4.030619 0.000000 16 O 4.746671 3.108516 3.363709 4.890518 1.429680 17 O 3.973586 3.723517 3.790404 4.670886 1.471484 18 H 1.079301 3.749707 5.513078 1.799092 4.410855 19 H 4.056792 5.607517 5.873446 5.135631 4.861256 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622418 4.515410 0.000000 19 H 6.217704 3.790291 3.775203 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 0.121584 -1.598500 1.186393 2 6 0 -0.679724 -1.554106 0.053303 3 6 0 -1.559959 -0.376542 -0.179570 4 6 0 -1.051847 0.913806 0.359756 5 6 0 0.205157 0.822071 1.131454 6 6 0 0.572001 -0.375447 1.729770 7 1 0 -3.417514 0.303297 -0.986618 8 1 0 0.515373 -2.538810 1.559117 9 1 0 -0.884664 -2.453569 -0.530153 10 6 0 -2.730671 -0.514177 -0.816549 11 6 0 -1.676612 2.086532 0.176113 12 1 0 0.622729 1.762757 1.495578 13 1 0 1.306115 -0.387240 2.538056 14 1 0 -1.315276 3.021464 0.576357 15 16 0 1.397894 0.371950 -0.789175 16 8 0 2.759067 0.486376 -0.367157 17 8 0 0.652469 -0.838827 -1.168152 18 1 0 -2.597803 2.193842 -0.375956 19 1 0 -3.087129 -1.455160 -1.211121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587428 0.9422253 0.8590264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620452979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 ex3 internal endo tstate pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000258 0.000152 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061416068E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004829 -0.000002780 -0.000005530 2 6 -0.000008929 -0.000004269 0.000016449 3 6 0.000003672 0.000001354 0.000002009 4 6 0.000004621 -0.000002063 0.000000354 5 6 -0.000002464 -0.000015567 0.000007980 6 6 -0.000005912 0.000018062 -0.000001191 7 1 -0.000000466 -0.000000166 0.000000232 8 1 0.000002834 -0.000000490 0.000000783 9 1 0.000001602 0.000001083 -0.000002710 10 6 -0.000002685 0.000000418 -0.000001917 11 6 0.000000227 0.000000559 -0.000000903 12 1 0.000000421 -0.000002998 -0.000003384 13 1 0.000001166 -0.000000292 -0.000001211 14 1 0.000000244 0.000000108 -0.000000031 15 16 -0.000002517 -0.000008989 -0.000003121 16 8 -0.000001488 0.000000362 -0.000001496 17 8 0.000014644 0.000015510 -0.000006487 18 1 0.000000080 0.000000178 -0.000000017 19 1 -0.000000223 -0.000000020 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018062 RMS 0.000005627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017150 RMS 0.000003341 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.21D-07 DEPred=-3.19D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.79D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.01006 0.01382 0.01594 0.01902 0.01996 Eigenvalues --- 0.02092 0.02161 0.02307 0.02828 0.02864 Eigenvalues --- 0.02870 0.02884 0.02887 0.03987 0.06547 Eigenvalues --- 0.09928 0.11649 0.13300 0.15003 0.15723 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18877 0.21259 0.22080 0.24821 0.24992 Eigenvalues --- 0.24996 0.27353 0.32020 0.33397 0.34267 Eigenvalues --- 0.34583 0.34590 0.34619 0.35344 0.35853 Eigenvalues --- 0.35894 0.36080 0.36081 0.41595 0.42272 Eigenvalues --- 0.45013 0.56897 0.57229 0.72197 0.94109 Eigenvalues --- 1.08902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.59173 0.05322 0.01649 0.33856 Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62390 0.00000 0.00002 -0.00002 0.00000 2.62390 R2 2.66846 0.00000 -0.00001 0.00001 0.00000 2.66846 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81290 0.00000 0.00001 -0.00001 0.00000 2.81290 R5 2.06271 0.00000 0.00001 0.00000 0.00000 2.06271 R6 3.67323 0.00002 -0.00001 0.00011 0.00010 3.67333 R7 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 -0.00001 -0.00001 2.79269 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 -0.00002 -0.00001 -0.00001 -0.00002 2.62296 R12 2.06304 0.00000 0.00000 0.00000 -0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R19 2.78070 -0.00001 0.00001 -0.00001 -0.00001 2.78069 A1 2.06055 0.00000 -0.00001 0.00000 0.00000 2.06054 A2 2.11447 0.00000 0.00001 0.00000 0.00001 2.11448 A3 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09724 A4 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A5 2.11555 0.00000 -0.00001 0.00001 0.00000 2.11555 A6 1.70020 0.00000 0.00001 0.00000 0.00001 1.70021 A7 2.04568 0.00000 -0.00001 0.00000 0.00000 2.04568 A8 1.58666 0.00000 -0.00001 0.00000 -0.00001 1.58665 A9 1.66696 0.00000 0.00004 -0.00006 -0.00002 1.66694 A10 2.01240 0.00000 -0.00002 0.00001 -0.00001 2.01239 A11 2.10575 0.00000 0.00001 0.00000 0.00001 2.10576 A12 2.16489 0.00000 0.00001 0.00000 0.00000 2.16490 A13 2.01074 0.00000 0.00000 0.00000 0.00000 2.01074 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A16 2.09838 0.00000 0.00000 0.00001 0.00001 2.09839 A17 2.03310 0.00000 -0.00001 0.00001 0.00000 2.03311 A18 2.09271 0.00000 0.00000 0.00001 0.00000 2.09271 A19 2.09103 0.00000 -0.00001 0.00000 -0.00001 2.09102 A20 2.08280 0.00000 0.00000 -0.00001 0.00000 2.08280 A21 2.10142 0.00000 0.00001 0.00000 0.00000 2.10142 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 0.00000 -0.00001 0.00001 0.00000 2.24489 A29 2.08075 0.00001 0.00002 0.00000 0.00002 2.08077 D1 -0.51177 0.00000 -0.00001 0.00003 0.00002 -0.51176 D2 2.91560 0.00000 0.00003 -0.00003 0.00000 2.91560 D3 1.15154 0.00000 -0.00002 0.00004 0.00001 1.15155 D4 2.78786 0.00000 -0.00006 0.00008 0.00002 2.78789 D5 -0.06795 0.00000 -0.00001 0.00002 0.00001 -0.06794 D6 -1.83201 0.00000 -0.00006 0.00008 0.00002 -1.83199 D7 0.00415 0.00000 -0.00003 -0.00002 -0.00005 0.00410 D8 -3.00294 0.00000 -0.00002 0.00005 0.00003 -3.00292 D9 2.98932 0.00000 0.00001 -0.00007 -0.00005 2.98927 D10 -0.01778 0.00000 0.00002 0.00000 0.00002 -0.01775 D11 0.53441 0.00000 0.00002 0.00002 0.00004 0.53445 D12 -2.58997 0.00000 0.00004 -0.00002 0.00002 -2.58995 D13 -2.88172 0.00000 -0.00003 0.00008 0.00005 -2.88167 D14 0.27709 0.00000 -0.00001 0.00004 0.00003 0.27712 D15 -1.19452 0.00000 0.00001 0.00002 0.00003 -1.19450 D16 1.96428 0.00000 0.00003 -0.00002 0.00001 1.96429 D17 -0.89821 0.00000 -0.00002 0.00002 0.00000 -0.89820 D18 1.19679 0.00000 -0.00001 0.00002 0.00000 1.19680 D19 -3.03653 0.00000 -0.00002 0.00002 0.00000 -3.03653 D20 -0.07286 0.00000 0.00002 -0.00008 -0.00006 -0.07292 D21 3.07385 0.00000 0.00001 -0.00008 -0.00007 3.07378 D22 3.05086 0.00000 0.00000 -0.00004 -0.00004 3.05082 D23 -0.08562 0.00000 -0.00001 -0.00004 -0.00005 -0.08567 D24 3.11142 0.00000 -0.00001 0.00001 0.00000 3.11142 D25 -0.02708 0.00000 -0.00001 0.00002 0.00002 -0.02706 D26 -0.01139 0.00000 0.00001 -0.00003 -0.00002 -0.01141 D27 3.13330 0.00000 0.00001 -0.00002 -0.00001 3.13329 D28 -0.41278 0.00000 -0.00006 0.00009 0.00003 -0.41275 D29 3.09128 0.00000 -0.00004 0.00001 -0.00003 3.09125 D30 2.72380 0.00000 -0.00006 0.00010 0.00004 2.72385 D31 -0.05532 0.00000 -0.00003 0.00001 -0.00002 -0.05534 D32 3.12881 0.00000 0.00000 0.00000 0.00001 3.12882 D33 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D34 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D35 -3.13566 0.00000 0.00000 0.00000 -0.00001 -3.13567 D36 0.46909 0.00000 0.00007 -0.00004 0.00002 0.46912 D37 -2.80846 0.00000 0.00006 -0.00011 -0.00005 -2.80851 D38 -3.04732 0.00000 0.00004 0.00005 0.00009 -3.04723 D39 -0.04168 0.00000 0.00003 -0.00002 0.00001 -0.04166 D40 1.85592 0.00000 0.00009 -0.00006 0.00003 1.85595 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.834375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0606 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1503 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6188 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2119 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4142 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2089 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9092 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5099 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.302 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6507 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0393 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4609 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2281 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4883 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9032 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8071 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3356 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4024 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.517 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,18) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6225 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2181 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3225 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0514 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9784 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7328 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8933 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.9663 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2377 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.056 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2752 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0185 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6193 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3943 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1104 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.876 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4412 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5452 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4634 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5711 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.9806 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1746 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1185 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.8014 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9055 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2711 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5514 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6527 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5248 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6505 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1175 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0625 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1695 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2675 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) 0.029 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4216 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.6602 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.877 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9126 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5984 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.388 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 106.3362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069540 -1.595829 1.204235 2 6 0 -0.731766 -1.551423 0.071146 3 6 0 -1.611984 -0.373846 -0.161727 4 6 0 -1.103853 0.916494 0.377598 5 6 0 0.153150 0.824741 1.149297 6 6 0 0.519976 -0.372783 1.747613 7 1 0 -3.469529 0.306020 -0.968775 8 1 0 0.463316 -2.536145 1.576960 9 1 0 -0.936720 -2.450884 -0.512310 10 6 0 -2.782698 -0.511464 -0.798706 11 6 0 -1.728600 2.089229 0.193956 12 1 0 0.570735 1.765420 1.513421 13 1 0 1.254090 -0.384587 2.555899 14 1 0 -1.367250 3.024156 0.594199 15 16 0 1.345881 0.374602 -0.771332 16 8 0 2.707055 0.489007 -0.349315 17 8 0 0.600437 -0.836164 -1.150310 18 1 0 -2.649790 2.196554 -0.358113 19 1 0 -3.139170 -1.452441 -1.193278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388508 0.000000 3 C 2.487291 1.488523 0.000000 4 C 2.893432 2.514553 1.487968 0.000000 5 C 2.422636 2.755293 2.504215 1.477834 0.000000 6 C 1.412088 2.401373 2.861963 2.485155 1.388023 7 H 4.567714 3.467978 2.136356 2.789591 4.228368 8 H 1.085438 2.159948 3.464886 3.976833 3.402154 9 H 2.165688 1.091538 2.212006 3.486991 3.831249 10 C 3.650054 2.458553 1.339871 2.498255 3.768204 11 C 4.222988 3.776653 2.491356 1.341395 2.460201 12 H 3.412446 3.844231 3.485232 2.194314 1.091715 13 H 2.167316 3.388086 3.949681 3.463769 2.157098 14 H 4.876554 4.649016 3.489662 2.135072 2.730784 15 S 3.068307 2.955666 3.111391 2.759508 2.305222 16 O 3.703585 4.020651 4.408379 3.903098 2.980098 17 O 2.530380 1.943789 2.466949 2.882866 2.871734 18 H 4.921164 4.232069 2.778950 2.137696 3.465635 19 H 4.008049 2.721058 2.135360 3.496001 4.638166 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479593 0.000000 9 H 3.398193 3.771472 2.516430 0.000000 10 C 4.172605 1.081175 4.503303 2.692770 0.000000 11 C 3.678511 2.750020 5.302007 4.662458 2.976593 12 H 2.151589 4.961338 4.303375 4.914593 4.666439 13 H 1.091965 5.934040 2.492558 4.299201 5.250251 14 H 4.053540 3.775014 5.935802 5.602301 4.055156 15 S 2.754231 4.819943 3.842635 3.641528 4.222680 16 O 3.150096 6.210266 4.230419 4.684722 5.598240 17 O 2.935839 4.231094 3.216634 2.318882 3.416820 18 H 4.591621 2.149185 5.986182 4.955508 2.746843 19 H 4.817037 1.803254 4.671888 2.512249 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670727 0.000000 13 H 4.538169 2.485209 0.000000 14 H 1.079285 2.487001 4.726438 0.000000 15 S 3.650227 2.784838 3.413980 4.030619 0.000000 16 O 4.746671 3.108516 3.363709 4.890518 1.429680 17 O 3.973586 3.723517 3.790404 4.670886 1.471484 18 H 1.079301 3.749707 5.513078 1.799092 4.410855 19 H 4.056792 5.607517 5.873446 5.135631 4.861256 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622418 4.515410 0.000000 19 H 6.217704 3.790291 3.775203 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 0.121584 -1.598500 1.186393 2 6 0 -0.679724 -1.554106 0.053303 3 6 0 -1.559959 -0.376542 -0.179570 4 6 0 -1.051847 0.913806 0.359756 5 6 0 0.205157 0.822071 1.131454 6 6 0 0.572001 -0.375447 1.729770 7 1 0 -3.417514 0.303297 -0.986618 8 1 0 0.515373 -2.538810 1.559117 9 1 0 -0.884664 -2.453569 -0.530153 10 6 0 -2.730671 -0.514177 -0.816549 11 6 0 -1.676612 2.086532 0.176113 12 1 0 0.622729 1.762757 1.495578 13 1 0 1.306115 -0.387240 2.538056 14 1 0 -1.315276 3.021464 0.576357 15 16 0 1.397894 0.371950 -0.789175 16 8 0 2.759067 0.486376 -0.367157 17 8 0 0.652469 -0.838827 -1.168152 18 1 0 -2.597803 2.193842 -0.375956 19 1 0 -3.087129 -1.455160 -1.211121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587428 0.9422253 0.8590264 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10118 -0.27314 -0.14403 0.35314 0.16290 2 1PX 0.00171 0.03622 0.02181 0.02674 -0.07561 3 1PY 0.04796 -0.09254 -0.04755 0.08848 -0.04918 4 1PZ -0.02355 0.05761 0.00839 0.00735 -0.09753 5 2 C 1S 0.08921 -0.31021 -0.14159 0.10936 0.37108 6 1PX 0.02673 -0.01370 0.03189 0.12450 -0.05111 7 1PY 0.03926 -0.09046 -0.02806 -0.04167 0.01022 8 1PZ 0.01720 -0.04567 -0.04841 0.11698 -0.00385 9 3 C 1S 0.07714 -0.33123 -0.20277 -0.31857 0.28879 10 1PX 0.03657 -0.05967 0.00519 0.13758 -0.07030 11 1PY 0.00483 -0.00400 -0.01204 -0.08997 -0.19273 12 1PZ 0.01453 -0.03318 -0.02214 0.06776 -0.07196 13 4 C 1S 0.09586 -0.31217 -0.20573 -0.29254 -0.33516 14 1PX 0.03570 -0.02283 0.00692 0.14015 -0.05899 15 1PY -0.02631 0.06633 0.01798 -0.06305 -0.17930 16 1PZ 0.00353 -0.00080 -0.00965 0.08624 -0.06566 17 5 C 1S 0.14396 -0.26341 -0.17427 0.14107 -0.34807 18 1PX 0.01457 0.06247 0.03114 0.09307 0.05651 19 1PY -0.04761 0.08562 0.03550 -0.13501 -0.03347 20 1PZ -0.03495 0.02212 -0.00339 0.08530 0.01380 21 6 C 1S 0.13042 -0.26547 -0.16749 0.38709 -0.13408 22 1PX -0.01133 0.06621 0.03452 -0.02426 0.00242 23 1PY 0.01378 0.00096 -0.01110 -0.04454 -0.13034 24 1PZ -0.05632 0.08339 0.03587 -0.05444 0.00745 25 7 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08967 26 8 H 1S 0.02614 -0.07595 -0.04270 0.13015 0.06585 27 9 H 1S 0.02156 -0.09746 -0.04474 0.02227 0.17206 28 10 C 1S 0.01831 -0.14987 -0.12291 -0.34720 0.30609 29 1PX 0.01550 -0.07822 -0.04868 -0.08863 0.09071 30 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04504 31 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03915 32 11 C 1S 0.02723 -0.13590 -0.11835 -0.31356 -0.33671 33 1PX 0.01405 -0.03616 -0.02341 -0.02109 -0.08535 34 1PY -0.01844 0.07561 0.05403 0.10385 0.07288 35 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03917 36 12 H 1S 0.04676 -0.07390 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03842 -0.07348 -0.05426 0.14774 -0.05682 38 14 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14794 39 15 S 1S 0.60944 0.10611 0.10003 -0.04457 -0.02018 40 1PX 0.12722 0.26906 -0.26938 -0.00179 0.05261 41 1PY -0.16395 0.07774 -0.24167 0.01686 -0.02016 42 1PZ 0.06219 0.02618 -0.14675 0.04497 -0.02510 43 1D 0 -0.04559 -0.01299 -0.01208 0.00824 -0.00665 44 1D+1 0.04294 0.02579 -0.00206 -0.00744 0.00661 45 1D-1 0.02213 -0.00052 0.02331 -0.00652 -0.00421 46 1D+2 0.03778 0.04198 -0.05627 -0.00151 0.00713 47 1D-2 0.05143 -0.00478 0.04212 -0.00734 0.00320 48 16 O 1S 0.46276 0.40684 -0.38586 -0.02774 0.07629 49 1PX -0.25083 -0.14052 0.09902 0.01002 -0.00909 50 1PY -0.04853 -0.00710 -0.02094 0.00250 -0.00684 51 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01369 52 17 O 1S 0.38058 -0.21644 0.61725 -0.07580 0.03550 53 1PX 0.12130 0.03936 0.10594 -0.01915 -0.03750 54 1PY 0.16583 -0.03565 0.17025 -0.03687 -0.03339 55 1PZ 0.08648 -0.05816 0.03293 0.02404 0.02382 56 18 H 1S 0.00720 -0.04805 -0.04422 -0.14005 -0.10425 57 19 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25403 0.31614 -0.10320 0.12715 -0.23287 2 1PX 0.10200 0.13685 -0.08782 -0.03482 -0.00722 3 1PY 0.12115 0.02043 -0.09790 -0.09384 0.15080 4 1PZ 0.15132 0.15801 -0.14985 -0.04461 0.01535 5 2 C 1S -0.33717 -0.19082 0.25700 0.01062 0.12450 6 1PX -0.09980 0.10037 -0.00881 0.02736 -0.19030 7 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11418 8 1PZ -0.08856 0.09586 -0.09863 0.12710 -0.14080 9 3 C 1S 0.11433 -0.15252 -0.23520 -0.09448 0.19070 10 1PX -0.19105 -0.21737 -0.07342 -0.05181 0.08651 11 1PY 0.01448 0.05179 -0.27499 -0.00483 -0.16362 12 1PZ -0.09954 -0.09091 -0.11059 -0.01141 -0.00699 13 4 C 1S -0.13669 -0.13259 -0.22259 -0.01158 -0.20530 14 1PX 0.08551 -0.19025 0.12504 0.08292 -0.15205 15 1PY -0.14357 0.18821 0.25554 0.04219 -0.01519 16 1PZ 0.03764 -0.06498 0.12044 0.01197 -0.10740 17 5 C 1S 0.27441 -0.24971 0.27640 0.03126 -0.13711 18 1PX 0.11087 0.08295 0.11750 0.00701 0.19288 19 1PY -0.09735 -0.06288 0.14266 0.07560 -0.14517 20 1PZ 0.10494 0.08882 0.10140 -0.12671 0.12195 21 6 C 1S 0.29103 0.27481 -0.05394 -0.15726 0.20194 22 1PX 0.03888 0.05564 0.02950 -0.02267 0.10865 23 1PY 0.18128 -0.22785 0.22441 -0.04580 0.08968 24 1PZ 0.02151 0.06792 -0.00057 -0.07955 0.08437 25 7 H 1S 0.15699 0.17645 0.08389 0.07624 -0.19597 26 8 H 1S -0.12288 0.19089 -0.04571 0.08854 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00357 0.06487 28 10 C 1S 0.36801 0.26028 0.17628 0.10777 -0.22134 29 1PX 0.01916 -0.08249 -0.11019 -0.07724 0.20028 30 1PY 0.00186 0.03997 -0.12433 -0.01262 -0.03573 31 1PZ 0.01034 -0.03104 -0.08885 -0.03646 0.08853 32 11 C 1S -0.31827 0.32232 0.18887 -0.03280 0.23914 33 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14369 34 1PY 0.02426 0.04530 0.17896 0.01055 0.16593 35 1PZ -0.00798 -0.03196 0.03871 0.00528 -0.06507 36 12 H 1S 0.11843 -0.10620 0.24489 0.03029 -0.06848 37 13 H 1S 0.15103 0.17472 -0.01381 -0.11607 0.17400 38 14 H 1S -0.14102 0.15068 0.19035 -0.00354 0.15957 39 15 S 1S 0.03618 -0.02963 -0.05053 0.48305 0.18339 40 1PX -0.03570 0.03717 0.00156 -0.07595 -0.00604 41 1PY 0.00525 -0.05083 0.02051 0.04411 0.00632 42 1PZ 0.02392 -0.05015 0.04847 0.00853 -0.00186 43 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 44 1D+1 -0.00346 0.00692 -0.00343 -0.00859 0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 47 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07643 0.00481 0.03300 -0.46375 -0.18794 49 1PX -0.00414 0.01110 0.01152 -0.22394 -0.10925 50 1PY 0.00240 -0.01337 0.00991 -0.00808 -0.01132 51 1PZ 0.01257 -0.01124 0.02395 -0.05706 -0.02903 52 17 O 1S -0.03825 0.04948 0.10111 -0.46683 -0.17058 53 1PX 0.03848 0.07465 -0.06047 0.15649 0.00895 54 1PY 0.04798 0.00618 -0.09044 0.24146 0.09267 55 1PZ -0.03252 -0.03576 0.01853 0.06520 0.03338 56 18 H 1S -0.12579 0.20263 0.08857 -0.02814 0.20767 57 19 H 1S 0.16219 0.12233 0.18648 0.08054 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05227 -0.06454 0.17652 0.04281 -0.02842 2 1PX -0.12416 -0.04558 -0.05908 0.27180 0.00264 3 1PY 0.30009 -0.15703 -0.19111 -0.01468 -0.09600 4 1PZ -0.18097 -0.22288 -0.01393 0.05130 -0.02315 5 2 C 1S -0.01957 0.09422 -0.12943 -0.10203 0.04282 6 1PX 0.13306 0.20463 0.04222 0.13319 -0.05148 7 1PY 0.20438 -0.23606 0.06857 0.13837 0.00176 8 1PZ 0.13769 -0.01697 0.23051 -0.21475 0.02402 9 3 C 1S -0.10336 -0.06983 0.18697 0.04994 -0.00996 10 1PX 0.12876 -0.01823 -0.19208 0.06238 0.10224 11 1PY 0.02652 0.31614 0.04827 0.01714 -0.00394 12 1PZ 0.08540 0.01136 -0.01165 -0.18027 0.00391 13 4 C 1S -0.09974 0.02623 -0.20387 -0.05276 0.00964 14 1PX 0.05172 -0.22609 0.00382 0.13465 0.01237 15 1PY -0.13610 -0.09895 -0.15459 -0.00285 0.00254 16 1PZ 0.01242 -0.17698 0.01708 -0.14166 -0.10038 17 5 C 1S -0.02102 0.01770 0.19870 -0.00596 -0.02200 18 1PX -0.04024 0.23087 0.13731 0.13692 0.08567 19 1PY -0.28381 -0.08682 0.15137 0.12911 0.05505 20 1PZ -0.06882 0.11498 0.11201 -0.24816 -0.05034 21 6 C 1S -0.03603 0.01085 -0.17097 -0.06866 -0.00834 22 1PX -0.21684 0.13287 -0.10672 0.15195 0.15642 23 1PY 0.05256 0.25677 0.10022 -0.18454 0.02354 24 1PZ -0.29296 0.01503 -0.11510 -0.09944 0.09055 25 7 H 1S 0.18337 0.20041 -0.06820 -0.03352 0.01864 26 8 H 1S -0.25814 -0.00497 0.17978 0.10777 0.03727 27 9 H 1S -0.18364 0.15482 -0.20186 -0.06594 0.01288 28 10 C 1S 0.08661 -0.01819 -0.04831 0.00247 -0.00424 29 1PX -0.24743 -0.10944 0.25778 0.10768 -0.06992 30 1PY 0.03873 0.31744 0.16764 0.01318 -0.04039 31 1PZ -0.11411 -0.00906 0.20692 -0.04933 -0.07083 32 11 C 1S 0.09136 -0.04691 0.03385 0.00579 0.00102 33 1PX -0.17099 -0.19054 -0.18128 0.03863 -0.00436 34 1PY 0.19105 -0.22785 0.26200 0.11634 -0.03610 35 1PZ -0.06951 -0.16656 -0.04585 -0.06554 -0.06930 36 12 H 1S -0.18851 0.03506 0.24722 0.05804 0.03003 37 13 H 1S -0.25732 0.07055 -0.19351 -0.01347 0.12128 38 14 H 1S 0.09571 -0.22938 0.12378 0.06456 -0.03877 39 15 S 1S -0.04479 0.02686 -0.06438 0.04709 -0.02765 40 1PX -0.04500 0.01623 -0.01317 -0.13918 -0.32966 41 1PY -0.02533 0.01393 -0.03440 0.16472 -0.18637 42 1PZ 0.08929 0.11875 -0.03179 0.37493 0.03914 43 1D 0 -0.00047 0.00586 0.00421 0.01050 0.00124 44 1D+1 -0.00697 -0.00233 0.00041 0.00456 -0.00197 45 1D-1 -0.01288 -0.01428 0.01517 -0.03003 0.01067 46 1D+2 0.00107 0.00135 -0.01899 0.02440 -0.05893 47 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03259 48 16 O 1S 0.05701 -0.07675 0.07429 -0.02915 0.33211 49 1PX 0.03922 -0.09265 0.09429 -0.14367 0.45359 50 1PY -0.01045 -0.00732 -0.00008 0.10520 -0.06828 51 1PZ 0.05968 0.04834 0.02197 0.25004 0.28070 52 17 O 1S -0.02229 0.02097 0.01654 0.08213 -0.25925 53 1PX -0.04840 -0.04876 0.10775 -0.35963 0.10650 54 1PY 0.00074 -0.11712 0.04663 -0.12870 0.44958 55 1PZ 0.12383 0.10711 -0.06732 0.28549 0.21354 56 18 H 1S 0.18205 0.12999 0.15264 0.01087 0.02443 57 19 H 1S 0.09853 -0.15647 -0.23343 -0.02043 0.05791 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S -0.00163 0.04563 0.04401 -0.04628 -0.00804 2 1PX 0.01803 -0.18592 -0.02106 -0.06423 -0.13072 3 1PY -0.16145 0.18992 0.10884 0.18220 -0.31301 4 1PZ 0.15014 -0.16342 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82859 37 13 H 1S 0.00000 0.85344 38 14 H 1S 0.00000 0.00000 0.83867 39 15 S 1S 0.00000 0.00000 0.00000 1.87622 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78381 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.86205 42 1PZ 0.00000 0.82469 43 1D 0 0.00000 0.00000 0.05997 44 1D+1 0.00000 0.00000 0.00000 0.09229 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03758 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10778 47 1D-2 0.00000 0.16577 48 16 O 1S 0.00000 0.00000 1.87575 49 1PX 0.00000 0.00000 0.00000 1.44272 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66677 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64343 52 17 O 1S 0.00000 1.88900 53 1PX 0.00000 0.00000 1.56523 54 1PY 0.00000 0.00000 0.00000 1.57735 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.59257 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 0.83811 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.10464 2 1PX 1.12403 3 1PY 1.06630 4 1PZ 1.05876 5 2 C 1S 1.12800 6 1PX 0.85593 7 1PY 0.99629 8 1PZ 0.89697 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96930 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93230 15 1PY 0.94338 16 1PZ 0.93960 17 5 C 1S 1.12158 18 1PX 1.06005 19 1PY 1.07336 20 1PZ 1.09464 21 6 C 1S 1.11122 22 1PX 0.96950 23 1PY 0.95411 24 1PZ 0.96205 25 7 H 1S 0.83967 26 8 H 1S 0.82742 27 9 H 1S 0.85487 28 10 C 1S 1.12360 29 1PX 1.03871 30 1PY 1.14753 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11311 34 1PY 1.06567 35 1PZ 1.10120 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83867 39 15 S 1S 1.87622 40 1PX 0.78381 41 1PY 0.86205 42 1PZ 0.82469 43 1D 0 0.05997 44 1D+1 0.09229 45 1D-1 0.03758 46 1D+2 0.10778 47 1D-2 0.16577 48 16 O 1S 1.87575 49 1PX 1.44272 50 1PY 1.66677 51 1PZ 1.64343 52 17 O 1S 1.88900 53 1PX 1.56523 54 1PY 1.57735 55 1PZ 1.59257 56 18 H 1S 0.83811 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349631 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996880 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827424 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327586 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400768 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828593 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810161 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628668 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624153 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 C -0.353729 2 C 0.122815 3 C -0.008079 4 C 0.099420 5 C -0.349631 6 C 0.003120 7 H 0.160328 8 H 0.172576 9 H 0.145133 10 C -0.327586 11 C -0.400768 12 H 0.171407 13 H 0.146562 14 H 0.161326 15 S 1.189839 16 O -0.628668 17 O -0.624153 18 H 0.161894 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181153 2 C 0.267949 3 C -0.008079 4 C 0.099420 5 C -0.178224 6 C 0.149683 10 C -0.009065 11 C -0.077547 15 S 1.189839 16 O -0.628668 17 O -0.624153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4725 Y= 0.3389 Z= 0.0812 Tot= 2.4969 N-N= 3.477620452979D+02 E-N=-6.237519039676D+02 KE=-3.449008148873D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.927997 2 O -1.109357 -1.039651 3 O -1.070091 -0.910582 4 O -1.018430 -1.022806 5 O -0.994985 -1.003381 6 O -0.902395 -0.909155 7 O -0.850850 -0.862410 8 O -0.774918 -0.775784 9 O -0.749826 -0.639430 10 O -0.719564 -0.713614 11 O -0.636349 -0.628316 12 O -0.612120 -0.580061 13 O -0.603497 -0.608321 14 O -0.586155 -0.493921 15 O -0.547638 -0.401855 16 O -0.543856 -0.468368 17 O -0.528223 -0.520680 18 O -0.521176 -0.435054 19 O -0.514933 -0.520583 20 O -0.494117 -0.478180 21 O -0.473593 -0.384969 22 O -0.457184 -0.441301 23 O -0.444286 -0.383664 24 O -0.437594 -0.394313 25 O -0.426627 -0.333397 26 O -0.405885 -0.387267 27 O -0.375554 -0.363654 28 O -0.350533 -0.278875 29 O -0.314146 -0.337452 30 V -0.032863 -0.297198 31 V -0.015025 -0.161479 32 V 0.014974 -0.156388 33 V 0.024364 -0.268647 34 V 0.047544 -0.207683 35 V 0.079107 -0.202456 36 V 0.097067 -0.080008 37 V 0.130785 -0.220406 38 V 0.134651 -0.223534 39 V 0.148247 -0.239204 40 V 0.163244 -0.183420 41 V 0.169341 -0.213329 42 V 0.184624 -0.243089 43 V 0.193210 -0.210256 44 V 0.202726 -0.185522 45 V 0.207503 -0.241316 46 V 0.209045 -0.240924 47 V 0.211134 -0.227798 48 V 0.215973 -0.239460 49 V 0.219401 -0.240649 50 V 0.221917 -0.234872 51 V 0.226233 -0.247093 52 V 0.233681 -0.249047 53 V 0.269966 -0.070474 54 V 0.280099 -0.125985 55 V 0.285784 -0.105893 56 V 0.291392 -0.109248 57 V 0.322458 -0.042690 Total kinetic energy from orbitals=-3.449008148873D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.069540486,-1.5958289344,1.2042 352565|C,-0.7317661925,-1.5514231538,0.0711461502|C,-1.611983688,-0.37 38464545,-0.1617273221|C,-1.1038532923,0.9164941481,0.3775984292|C,0.1 531501635,0.8247408488,1.149296597|C,0.5199756198,-0.3727831548,1.7476 12878|H,-3.4695287137,0.3060200795,-0.96877481|H,0.4633160911,-2.53614 46338,1.5769601464|H,-0.9367195706,-2.4508835032,-0.5123099073|C,-2.78 26984253,-0.5114635389,-0.7987064835|C,-1.7285999674,2.0892293458,0.19 39561909|H,0.5707354388,1.765420083,1.513420688|H,1.2540897267,-0.3845 866387,2.5558985387|H,-1.36725024,3.0241564155,0.5941992605|S,1.345880 5162,0.3746021792,-0.7713323952|O,2.7070551793,0.4890074734,-0.3493145 136|O,0.600436762,-0.8361638829,-1.1503096764|H,-2.6497901848,2.196553 5581,-0.3581128833|H,-3.139170139,-1.4524412766,-1.1932778839||Version =EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=3.631e-009|RMSF=5.627e-0 06|Dipole=-0.9727389,0.1333284,0.0319377|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:54:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 ex3 internal endo tstate pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.069540486,-1.5958289344,1.2042352565 C,0,-0.7317661925,-1.5514231538,0.0711461502 C,0,-1.611983688,-0.3738464545,-0.1617273221 C,0,-1.1038532923,0.9164941481,0.3775984292 C,0,0.1531501635,0.8247408488,1.149296597 C,0,0.5199756198,-0.3727831548,1.747612878 H,0,-3.4695287137,0.3060200795,-0.96877481 H,0,0.4633160911,-2.5361446338,1.5769601464 H,0,-0.9367195706,-2.4508835032,-0.5123099073 C,0,-2.7826984253,-0.5114635389,-0.7987064835 C,0,-1.7285999674,2.0892293458,0.1939561909 H,0,0.5707354388,1.765420083,1.513420688 H,0,1.2540897267,-0.3845866387,2.5558985387 H,0,-1.36725024,3.0241564155,0.5941992605 S,0,1.3458805162,0.3746021792,-0.7713323952 O,0,2.7070551793,0.4890074734,-0.3493145136 O,0,0.600436762,-0.8361638829,-1.1503096764 H,0,-2.6497901848,2.1965535581,-0.3581128833 H,0,-3.139170139,-1.4524412766,-1.1932778839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0606 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1503 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1633 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6188 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2119 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4142 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2089 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9092 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5099 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.302 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6507 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0393 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2072 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3312 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4609 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2281 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4883 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9032 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8071 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3356 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4024 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.517 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.4456 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.41 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6225 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.2181 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3225 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0514 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 65.9784 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7328 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8933 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -104.9663 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2377 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.056 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2752 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0185 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6193 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3943 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.1104 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.876 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -68.4412 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 112.5452 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -51.4634 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 68.5711 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -173.9806 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1746 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1185 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.8014 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.9055 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.2711 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.5514 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.6527 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5248 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6505 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1175 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0625 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1695 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2675 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) 0.029 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.4216 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.6602 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.877 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9126 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.5984 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.388 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) 106.3362 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 0.069540 -1.595829 1.204235 2 6 0 -0.731766 -1.551423 0.071146 3 6 0 -1.611984 -0.373846 -0.161727 4 6 0 -1.103853 0.916494 0.377598 5 6 0 0.153150 0.824741 1.149297 6 6 0 0.519976 -0.372783 1.747613 7 1 0 -3.469529 0.306020 -0.968775 8 1 0 0.463316 -2.536145 1.576960 9 1 0 -0.936720 -2.450884 -0.512310 10 6 0 -2.782698 -0.511464 -0.798706 11 6 0 -1.728600 2.089229 0.193956 12 1 0 0.570735 1.765420 1.513421 13 1 0 1.254090 -0.384587 2.555899 14 1 0 -1.367250 3.024156 0.594199 15 16 0 1.345881 0.374602 -0.771332 16 8 0 2.707055 0.489007 -0.349315 17 8 0 0.600437 -0.836164 -1.150310 18 1 0 -2.649790 2.196554 -0.358113 19 1 0 -3.139170 -1.452441 -1.193278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388508 0.000000 3 C 2.487291 1.488523 0.000000 4 C 2.893432 2.514553 1.487968 0.000000 5 C 2.422636 2.755293 2.504215 1.477834 0.000000 6 C 1.412088 2.401373 2.861963 2.485155 1.388023 7 H 4.567714 3.467978 2.136356 2.789591 4.228368 8 H 1.085438 2.159948 3.464886 3.976833 3.402154 9 H 2.165688 1.091538 2.212006 3.486991 3.831249 10 C 3.650054 2.458553 1.339871 2.498255 3.768204 11 C 4.222988 3.776653 2.491356 1.341395 2.460201 12 H 3.412446 3.844231 3.485232 2.194314 1.091715 13 H 2.167316 3.388086 3.949681 3.463769 2.157098 14 H 4.876554 4.649016 3.489662 2.135072 2.730784 15 S 3.068307 2.955666 3.111391 2.759508 2.305222 16 O 3.703585 4.020651 4.408379 3.903098 2.980098 17 O 2.530380 1.943789 2.466949 2.882866 2.871734 18 H 4.921164 4.232069 2.778950 2.137696 3.465635 19 H 4.008049 2.721058 2.135360 3.496001 4.638166 6 7 8 9 10 6 C 0.000000 7 H 4.873980 0.000000 8 H 2.170821 5.479593 0.000000 9 H 3.398193 3.771472 2.516430 0.000000 10 C 4.172605 1.081175 4.503303 2.692770 0.000000 11 C 3.678511 2.750020 5.302007 4.662458 2.976593 12 H 2.151589 4.961338 4.303375 4.914593 4.666439 13 H 1.091965 5.934040 2.492558 4.299201 5.250251 14 H 4.053540 3.775014 5.935802 5.602301 4.055156 15 S 2.754231 4.819943 3.842635 3.641528 4.222680 16 O 3.150096 6.210266 4.230419 4.684722 5.598240 17 O 2.935839 4.231094 3.216634 2.318882 3.416820 18 H 4.591621 2.149185 5.986182 4.955508 2.746843 19 H 4.817037 1.803254 4.671888 2.512249 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670727 0.000000 13 H 4.538169 2.485209 0.000000 14 H 1.079285 2.487001 4.726438 0.000000 15 S 3.650227 2.784838 3.413980 4.030619 0.000000 16 O 4.746671 3.108516 3.363709 4.890518 1.429680 17 O 3.973586 3.723517 3.790404 4.670886 1.471484 18 H 1.079301 3.749707 5.513078 1.799092 4.410855 19 H 4.056792 5.607517 5.873446 5.135631 4.861256 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.622418 4.515410 0.000000 19 H 6.217704 3.790291 3.775203 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 0.121584 -1.598500 1.186393 2 6 0 -0.679724 -1.554106 0.053303 3 6 0 -1.559959 -0.376542 -0.179570 4 6 0 -1.051847 0.913806 0.359756 5 6 0 0.205157 0.822071 1.131454 6 6 0 0.572001 -0.375447 1.729770 7 1 0 -3.417514 0.303297 -0.986618 8 1 0 0.515373 -2.538810 1.559117 9 1 0 -0.884664 -2.453569 -0.530153 10 6 0 -2.730671 -0.514177 -0.816549 11 6 0 -1.676612 2.086532 0.176113 12 1 0 0.622729 1.762757 1.495578 13 1 0 1.306115 -0.387240 2.538056 14 1 0 -1.315276 3.021464 0.576357 15 16 0 1.397894 0.371950 -0.789175 16 8 0 2.759067 0.486376 -0.367157 17 8 0 0.652469 -0.838827 -1.168152 18 1 0 -2.597803 2.193842 -0.375956 19 1 0 -3.087129 -1.455160 -1.211121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587428 0.9422253 0.8590264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229759706873 -3.020726787551 2.241956934598 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 -1.284491709622 -2.936834505529 0.100728839535 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 -2.947894752078 -0.711561739355 -0.339338246862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.987703667019 1.726842873811 0.679839719469 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.387691186506 1.553489533547 2.138137913936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.080924435897 -0.709492578745 3.268791825811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.458165204410 0.573147700285 -1.864436975184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.973914140354 -4.797654889774 2.946304899375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.671772228376 -4.636573983350 -1.001843319818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.160221123951 -0.971653186262 -1.543054414248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.168336688165 3.942973695329 0.332806182644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.176786601672 3.331127380922 2.826232724364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.468199379281 -0.731777333959 4.796230361736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.485510896205 5.709739949319 1.089155970833 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 S15 Shell 15 SPD 6 bf 39 - 47 2.641637532695 0.702884190095 -1.491324884185 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 O16 Shell 16 SP 6 bf 48 - 51 5.213881654739 0.919117054256 -0.693826664860 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 O17 Shell 17 SP 6 bf 52 - 55 1.232986959837 -1.585152992517 -2.207488156240 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.909136926345 4.145761218503 -0.710453173901 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 -5.833828636348 -2.749853408853 -2.288686300938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620452979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 ex3 internal endo tstate pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061415943E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10118 -0.27314 -0.14403 0.35314 0.16290 2 1PX 0.00171 0.03622 0.02181 0.02674 -0.07561 3 1PY 0.04796 -0.09254 -0.04755 0.08848 -0.04918 4 1PZ -0.02355 0.05761 0.00839 0.00735 -0.09753 5 2 C 1S 0.08921 -0.31021 -0.14159 0.10936 0.37108 6 1PX 0.02673 -0.01370 0.03189 0.12450 -0.05111 7 1PY 0.03926 -0.09046 -0.02806 -0.04167 0.01022 8 1PZ 0.01720 -0.04567 -0.04841 0.11698 -0.00385 9 3 C 1S 0.07714 -0.33123 -0.20277 -0.31857 0.28879 10 1PX 0.03657 -0.05967 0.00519 0.13758 -0.07030 11 1PY 0.00483 -0.00400 -0.01204 -0.08997 -0.19273 12 1PZ 0.01453 -0.03318 -0.02214 0.06776 -0.07196 13 4 C 1S 0.09586 -0.31217 -0.20573 -0.29254 -0.33516 14 1PX 0.03570 -0.02283 0.00692 0.14015 -0.05899 15 1PY -0.02631 0.06633 0.01798 -0.06305 -0.17930 16 1PZ 0.00353 -0.00080 -0.00965 0.08624 -0.06566 17 5 C 1S 0.14396 -0.26341 -0.17427 0.14107 -0.34807 18 1PX 0.01457 0.06247 0.03114 0.09307 0.05651 19 1PY -0.04761 0.08562 0.03550 -0.13501 -0.03347 20 1PZ -0.03495 0.02212 -0.00339 0.08530 0.01380 21 6 C 1S 0.13042 -0.26547 -0.16749 0.38709 -0.13408 22 1PX -0.01133 0.06621 0.03452 -0.02426 0.00242 23 1PY 0.01378 0.00096 -0.01110 -0.04454 -0.13034 24 1PZ -0.05632 0.08339 0.03587 -0.05444 0.00745 25 7 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08967 26 8 H 1S 0.02614 -0.07595 -0.04270 0.13015 0.06585 27 9 H 1S 0.02156 -0.09746 -0.04474 0.02227 0.17206 28 10 C 1S 0.01831 -0.14987 -0.12291 -0.34720 0.30609 29 1PX 0.01550 -0.07822 -0.04868 -0.08863 0.09071 30 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04504 31 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03915 32 11 C 1S 0.02723 -0.13590 -0.11835 -0.31356 -0.33671 33 1PX 0.01405 -0.03616 -0.02341 -0.02109 -0.08535 34 1PY -0.01844 0.07561 0.05403 0.10385 0.07288 35 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03917 36 12 H 1S 0.04676 -0.07390 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03842 -0.07348 -0.05426 0.14774 -0.05682 38 14 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14794 39 15 S 1S 0.60944 0.10611 0.10003 -0.04457 -0.02018 40 1PX 0.12722 0.26906 -0.26938 -0.00179 0.05261 41 1PY -0.16395 0.07774 -0.24167 0.01686 -0.02016 42 1PZ 0.06219 0.02618 -0.14675 0.04497 -0.02510 43 1D 0 -0.04559 -0.01299 -0.01208 0.00824 -0.00665 44 1D+1 0.04294 0.02579 -0.00206 -0.00744 0.00661 45 1D-1 0.02213 -0.00052 0.02331 -0.00652 -0.00421 46 1D+2 0.03778 0.04198 -0.05627 -0.00151 0.00713 47 1D-2 0.05143 -0.00478 0.04212 -0.00734 0.00320 48 16 O 1S 0.46276 0.40684 -0.38586 -0.02774 0.07629 49 1PX -0.25083 -0.14052 0.09902 0.01002 -0.00909 50 1PY -0.04853 -0.00710 -0.02094 0.00250 -0.00684 51 1PZ -0.07109 -0.05440 0.01866 0.01520 -0.01369 52 17 O 1S 0.38058 -0.21644 0.61725 -0.07580 0.03550 53 1PX 0.12130 0.03936 0.10594 -0.01915 -0.03750 54 1PY 0.16583 -0.03565 0.17025 -0.03687 -0.03339 55 1PZ 0.08648 -0.05816 0.03293 0.02404 0.02382 56 18 H 1S 0.00720 -0.04805 -0.04422 -0.14005 -0.10425 57 19 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25403 0.31614 -0.10320 0.12715 -0.23287 2 1PX 0.10200 0.13685 -0.08782 -0.03482 -0.00722 3 1PY 0.12115 0.02043 -0.09790 -0.09384 0.15080 4 1PZ 0.15132 0.15801 -0.14985 -0.04461 0.01535 5 2 C 1S -0.33717 -0.19082 0.25700 0.01062 0.12450 6 1PX -0.09980 0.10037 -0.00881 0.02736 -0.19030 7 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11418 8 1PZ -0.08856 0.09586 -0.09863 0.12710 -0.14080 9 3 C 1S 0.11433 -0.15252 -0.23520 -0.09448 0.19070 10 1PX -0.19105 -0.21737 -0.07342 -0.05181 0.08651 11 1PY 0.01448 0.05179 -0.27499 -0.00483 -0.16362 12 1PZ -0.09954 -0.09091 -0.11059 -0.01141 -0.00699 13 4 C 1S -0.13669 -0.13259 -0.22259 -0.01158 -0.20530 14 1PX 0.08551 -0.19025 0.12504 0.08292 -0.15205 15 1PY -0.14357 0.18821 0.25554 0.04219 -0.01519 16 1PZ 0.03764 -0.06498 0.12044 0.01197 -0.10740 17 5 C 1S 0.27441 -0.24971 0.27640 0.03126 -0.13711 18 1PX 0.11087 0.08295 0.11750 0.00701 0.19288 19 1PY -0.09735 -0.06288 0.14266 0.07560 -0.14517 20 1PZ 0.10494 0.08882 0.10140 -0.12671 0.12195 21 6 C 1S 0.29103 0.27481 -0.05394 -0.15726 0.20194 22 1PX 0.03888 0.05564 0.02950 -0.02267 0.10865 23 1PY 0.18128 -0.22785 0.22441 -0.04580 0.08968 24 1PZ 0.02151 0.06792 -0.00057 -0.07955 0.08437 25 7 H 1S 0.15699 0.17645 0.08389 0.07624 -0.19597 26 8 H 1S -0.12288 0.19089 -0.04571 0.08854 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00357 0.06487 28 10 C 1S 0.36801 0.26028 0.17628 0.10777 -0.22134 29 1PX 0.01916 -0.08249 -0.11019 -0.07724 0.20028 30 1PY 0.00186 0.03997 -0.12433 -0.01262 -0.03573 31 1PZ 0.01034 -0.03104 -0.08885 -0.03646 0.08853 32 11 C 1S -0.31827 0.32232 0.18887 -0.03280 0.23914 33 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14369 34 1PY 0.02426 0.04530 0.17896 0.01055 0.16593 35 1PZ -0.00798 -0.03196 0.03871 0.00528 -0.06507 36 12 H 1S 0.11843 -0.10620 0.24489 0.03029 -0.06848 37 13 H 1S 0.15103 0.17472 -0.01381 -0.11607 0.17400 38 14 H 1S -0.14102 0.15068 0.19035 -0.00354 0.15957 39 15 S 1S 0.03618 -0.02963 -0.05053 0.48305 0.18339 40 1PX -0.03570 0.03717 0.00156 -0.07595 -0.00604 41 1PY 0.00525 -0.05083 0.02051 0.04411 0.00632 42 1PZ 0.02392 -0.05015 0.04847 0.00853 -0.00186 43 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 44 1D+1 -0.00346 0.00692 -0.00343 -0.00859 0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 47 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07643 0.00481 0.03300 -0.46375 -0.18794 49 1PX -0.00414 0.01110 0.01152 -0.22394 -0.10925 50 1PY 0.00240 -0.01337 0.00991 -0.00808 -0.01132 51 1PZ 0.01257 -0.01124 0.02395 -0.05706 -0.02903 52 17 O 1S -0.03825 0.04948 0.10111 -0.46683 -0.17058 53 1PX 0.03848 0.07465 -0.06047 0.15649 0.00895 54 1PY 0.04798 0.00618 -0.09044 0.24146 0.09267 55 1PZ -0.03252 -0.03576 0.01853 0.06520 0.03338 56 18 H 1S -0.12579 0.20263 0.08857 -0.02814 0.20767 57 19 H 1S 0.16219 0.12233 0.18648 0.08054 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05227 -0.06454 0.17652 0.04281 -0.02842 2 1PX -0.12416 -0.04558 -0.05908 0.27180 0.00264 3 1PY 0.30009 -0.15703 -0.19111 -0.01468 -0.09600 4 1PZ -0.18097 -0.22288 -0.01393 0.05130 -0.02315 5 2 C 1S -0.01957 0.09422 -0.12943 -0.10203 0.04282 6 1PX 0.13306 0.20463 0.04222 0.13319 -0.05148 7 1PY 0.20438 -0.23606 0.06857 0.13837 0.00176 8 1PZ 0.13769 -0.01697 0.23051 -0.21475 0.02402 9 3 C 1S -0.10336 -0.06983 0.18697 0.04994 -0.00996 10 1PX 0.12876 -0.01823 -0.19208 0.06238 0.10224 11 1PY 0.02652 0.31614 0.04827 0.01714 -0.00394 12 1PZ 0.08540 0.01136 -0.01165 -0.18027 0.00391 13 4 C 1S -0.09974 0.02623 -0.20387 -0.05276 0.00964 14 1PX 0.05172 -0.22609 0.00382 0.13465 0.01237 15 1PY -0.13610 -0.09895 -0.15459 -0.00285 0.00254 16 1PZ 0.01242 -0.17698 0.01708 -0.14166 -0.10038 17 5 C 1S -0.02102 0.01770 0.19870 -0.00596 -0.02200 18 1PX -0.04024 0.23087 0.13731 0.13692 0.08567 19 1PY -0.28381 -0.08682 0.15137 0.12911 0.05505 20 1PZ -0.06882 0.11498 0.11201 -0.24816 -0.05034 21 6 C 1S -0.03603 0.01085 -0.17097 -0.06866 -0.00834 22 1PX -0.21684 0.13287 -0.10672 0.15195 0.15642 23 1PY 0.05256 0.25677 0.10022 -0.18454 0.02354 24 1PZ -0.29296 0.01503 -0.11510 -0.09944 0.09055 25 7 H 1S 0.18337 0.20041 -0.06820 -0.03352 0.01864 26 8 H 1S -0.25814 -0.00497 0.17978 0.10777 0.03727 27 9 H 1S -0.18364 0.15482 -0.20186 -0.06594 0.01288 28 10 C 1S 0.08661 -0.01819 -0.04831 0.00247 -0.00424 29 1PX -0.24743 -0.10944 0.25778 0.10768 -0.06992 30 1PY 0.03873 0.31744 0.16764 0.01318 -0.04039 31 1PZ -0.11411 -0.00906 0.20692 -0.04933 -0.07083 32 11 C 1S 0.09136 -0.04691 0.03385 0.00579 0.00102 33 1PX -0.17099 -0.19054 -0.18128 0.03863 -0.00436 34 1PY 0.19105 -0.22785 0.26200 0.11634 -0.03610 35 1PZ -0.06951 -0.16656 -0.04585 -0.06554 -0.06930 36 12 H 1S -0.18851 0.03506 0.24722 0.05804 0.03003 37 13 H 1S -0.25732 0.07055 -0.19351 -0.01347 0.12128 38 14 H 1S 0.09571 -0.22938 0.12378 0.06456 -0.03877 39 15 S 1S -0.04479 0.02686 -0.06438 0.04709 -0.02765 40 1PX -0.04500 0.01623 -0.01317 -0.13918 -0.32966 41 1PY -0.02533 0.01393 -0.03440 0.16472 -0.18637 42 1PZ 0.08929 0.11875 -0.03179 0.37493 0.03914 43 1D 0 -0.00047 0.00586 0.00421 0.01050 0.00124 44 1D+1 -0.00697 -0.00233 0.00041 0.00456 -0.00197 45 1D-1 -0.01288 -0.01428 0.01517 -0.03003 0.01067 46 1D+2 0.00107 0.00135 -0.01899 0.02440 -0.05893 47 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03259 48 16 O 1S 0.05701 -0.07675 0.07429 -0.02915 0.33211 49 1PX 0.03922 -0.09265 0.09429 -0.14367 0.45359 50 1PY -0.01045 -0.00732 -0.00008 0.10520 -0.06828 51 1PZ 0.05968 0.04834 0.02197 0.25004 0.28070 52 17 O 1S -0.02229 0.02097 0.01654 0.08213 -0.25925 53 1PX -0.04840 -0.04876 0.10775 -0.35963 0.10650 54 1PY 0.00074 -0.11712 0.04663 -0.12870 0.44958 55 1PZ 0.12383 0.10711 -0.06732 0.28549 0.21354 56 18 H 1S 0.18205 0.12999 0.15264 0.01087 0.02443 57 19 H 1S 0.09853 -0.15647 -0.23343 -0.02043 0.05791 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S -0.00163 0.04563 0.04401 -0.04628 -0.00804 2 1PX 0.01803 -0.18592 -0.02106 -0.06423 -0.13072 3 1PY -0.16145 0.18992 0.10884 0.18220 -0.31301 4 1PZ 0.15014 -0.16342 -0.00482 -0.10079 -0.19555 5 2 C 1S 0.02771 0.05374 -0.02169 0.08925 -0.05843 6 1PX -0.11914 0.07946 0.02075 0.07231 0.14877 7 1PY 0.04978 0.35226 -0.11318 -0.08445 0.02905 8 1PZ -0.06487 0.27595 -0.00846 -0.00065 0.21464 9 3 C 1S 0.02459 0.02877 -0.07791 -0.00650 0.04392 10 1PX 0.28653 0.10855 -0.15776 -0.12173 -0.02605 11 1PY 0.06489 -0.10042 -0.03857 0.05882 0.11789 12 1PZ 0.11770 0.08713 -0.18290 -0.08082 0.07485 13 4 C 1S 0.01060 -0.04800 -0.03315 -0.04105 0.04611 14 1PX 0.12804 -0.17910 -0.06588 0.10308 -0.08193 15 1PY -0.27210 0.16222 0.21258 0.05912 -0.08450 16 1PZ -0.01759 -0.09124 -0.10241 0.04510 -0.01962 17 5 C 1S 0.03438 -0.06152 0.02822 -0.07226 -0.08707 18 1PX -0.07737 0.21596 0.10963 -0.07349 0.03750 19 1PY 0.09729 0.37093 -0.15696 0.03655 -0.28048 20 1PZ -0.03847 0.14275 0.00404 -0.05822 0.05396 21 6 C 1S -0.01960 -0.02959 0.03581 0.06211 0.00075 22 1PX 0.05709 0.10392 -0.16382 0.04352 0.13685 23 1PY -0.02881 -0.10249 0.04085 -0.09806 0.33609 24 1PZ 0.18675 0.13976 -0.23064 0.07263 0.11164 25 7 H 1S 0.18067 0.04718 -0.13327 0.25360 -0.13951 26 8 H 1S 0.13705 -0.17905 -0.05170 -0.18172 0.11095 27 9 H 1S 0.02999 -0.30708 0.05811 0.08031 -0.16103 28 10 C 1S -0.00956 0.01147 -0.00632 0.03472 0.03105 29 1PX -0.26264 -0.11230 0.19403 0.02278 0.02243 30 1PY 0.07600 -0.02644 -0.07395 0.50517 -0.22506 31 1PZ -0.14358 -0.03231 0.02716 0.10718 0.00594 32 11 C 1S -0.00806 -0.01150 0.02046 -0.03597 0.02598 33 1PX -0.20069 0.08112 0.00484 0.29588 0.23048 34 1PY 0.20164 -0.20154 -0.24699 0.21344 0.16066 35 1PZ -0.11677 0.00769 -0.10482 0.20594 0.20222 36 12 H 1S 0.05107 0.28636 -0.05470 -0.04178 -0.19687 37 13 H 1S 0.11861 0.11310 -0.19421 0.09821 0.13395 38 14 H 1S 0.04630 -0.10201 -0.17281 0.23819 0.22670 39 15 S 1S 0.08384 0.00283 0.10272 0.04545 0.01759 40 1PX -0.05184 0.02271 -0.18430 -0.07595 -0.04469 41 1PY 0.26128 0.09145 0.29523 0.06923 0.12613 42 1PZ -0.22081 -0.02566 -0.15117 -0.07975 0.05249 43 1D 0 -0.00458 -0.00826 0.00580 -0.00754 0.00091 44 1D+1 0.00501 0.01031 0.00523 -0.00600 0.02155 45 1D-1 0.02488 0.00603 0.03028 0.00414 0.00906 46 1D+2 0.04144 0.01005 0.01762 0.00295 0.00731 47 1D-2 0.03848 0.02297 0.06944 0.02532 0.04157 48 16 O 1S 0.02680 -0.03046 0.11476 0.05540 -0.00252 49 1PX 0.02019 -0.06212 0.13240 0.08925 -0.07646 50 1PY 0.26611 0.11153 0.40085 0.11151 0.21146 51 1PZ -0.18387 -0.03848 -0.05293 -0.04789 0.08930 52 17 O 1S 0.06355 0.05258 0.02824 -0.03303 0.05502 53 1PX -0.22427 -0.07817 -0.23849 -0.07227 -0.09798 54 1PY 0.13554 0.00691 0.23939 0.11080 0.02661 55 1PZ -0.27247 -0.00748 -0.20851 0.00312 -0.00485 56 18 H 1S 0.18193 -0.07464 0.01959 -0.23979 -0.20810 57 19 H 1S 0.05180 0.04936 -0.01148 -0.33562 0.15501 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43759 -0.42663 1 1 C 1S -0.01658 0.03309 -0.01374 -0.00817 -0.02313 2 1PX -0.16424 0.11144 0.03272 0.17034 0.08425 3 1PY 0.01769 -0.17164 -0.15083 0.14034 -0.12222 4 1PZ 0.17273 0.23344 -0.01231 0.07360 -0.00269 5 2 C 1S 0.01861 0.00831 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0.96205 25 7 H 1S 0.83967 26 8 H 1S 0.82742 27 9 H 1S 0.85487 28 10 C 1S 1.12360 29 1PX 1.03871 30 1PY 1.14753 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11311 34 1PY 1.06567 35 1PZ 1.10120 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83867 39 15 S 1S 1.87622 40 1PX 0.78381 41 1PY 0.86205 42 1PZ 0.82469 43 1D 0 0.05997 44 1D+1 0.09229 45 1D-1 0.03758 46 1D+2 0.10778 47 1D-2 0.16577 48 16 O 1S 1.87575 49 1PX 1.44272 50 1PY 1.66677 51 1PZ 1.64343 52 17 O 1S 1.88900 53 1PX 1.56523 54 1PY 1.57735 55 1PZ 1.59257 56 18 H 1S 0.83811 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877184 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349631 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996880 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827424 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327586 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400768 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828593 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810161 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628668 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624153 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 C -0.353729 2 C 0.122816 3 C -0.008079 4 C 0.099420 5 C -0.349631 6 C 0.003120 7 H 0.160328 8 H 0.172576 9 H 0.145133 10 C -0.327586 11 C -0.400768 12 H 0.171407 13 H 0.146562 14 H 0.161326 15 S 1.189839 16 O -0.628668 17 O -0.624153 18 H 0.161894 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181153 2 C 0.267949 3 C -0.008079 4 C 0.099420 5 C -0.178224 6 C 0.149683 10 C -0.009065 11 C -0.077547 15 S 1.189839 16 O -0.628668 17 O -0.624153 APT charges: 1 1 C -0.744466 2 C 0.339012 3 C -0.023546 4 C 0.219136 5 C -0.612283 6 C 0.309438 7 H 0.166709 8 H 0.217039 9 H 0.145217 10 C -0.397922 11 C -0.519288 12 H 0.185962 13 H 0.163259 14 H 0.218243 15 S 1.275772 16 O -0.761993 17 O -0.566527 18 H 0.170377 19 H 0.215834 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527427 2 C 0.484229 3 C -0.023546 4 C 0.219136 5 C -0.426321 6 C 0.472697 10 C -0.015379 11 C -0.130669 15 S 1.275772 16 O -0.761993 17 O -0.566527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4725 Y= 0.3389 Z= 0.0812 Tot= 2.4969 N-N= 3.477620452979D+02 E-N=-6.237519039660D+02 KE=-3.449008148789D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.927997 2 O -1.109357 -1.039651 3 O -1.070091 -0.910582 4 O -1.018430 -1.022806 5 O -0.994985 -1.003381 6 O -0.902395 -0.909155 7 O -0.850850 -0.862410 8 O -0.774918 -0.775784 9 O -0.749826 -0.639430 10 O -0.719564 -0.713614 11 O -0.636349 -0.628316 12 O -0.612120 -0.580061 13 O -0.603497 -0.608321 14 O -0.586155 -0.493921 15 O -0.547638 -0.401855 16 O -0.543856 -0.468368 17 O -0.528223 -0.520680 18 O -0.521176 -0.435054 19 O -0.514933 -0.520583 20 O -0.494117 -0.478180 21 O -0.473593 -0.384969 22 O -0.457184 -0.441301 23 O -0.444286 -0.383664 24 O -0.437594 -0.394313 25 O -0.426627 -0.333397 26 O -0.405885 -0.387267 27 O -0.375554 -0.363654 28 O -0.350533 -0.278875 29 O -0.314146 -0.337452 30 V -0.032863 -0.297198 31 V -0.015025 -0.161479 32 V 0.014974 -0.156388 33 V 0.024364 -0.268647 34 V 0.047544 -0.207683 35 V 0.079107 -0.202456 36 V 0.097067 -0.080008 37 V 0.130785 -0.220406 38 V 0.134651 -0.223534 39 V 0.148247 -0.239204 40 V 0.163244 -0.183420 41 V 0.169341 -0.213329 42 V 0.184624 -0.243089 43 V 0.193210 -0.210256 44 V 0.202726 -0.185522 45 V 0.207503 -0.241316 46 V 0.209045 -0.240924 47 V 0.211134 -0.227798 48 V 0.215973 -0.239460 49 V 0.219401 -0.240649 50 V 0.221917 -0.234872 51 V 0.226233 -0.247093 52 V 0.233681 -0.249047 53 V 0.269966 -0.070474 54 V 0.280099 -0.125985 55 V 0.285784 -0.105893 56 V 0.291392 -0.109248 57 V 0.322458 -0.042690 Total kinetic energy from orbitals=-3.449008148789D+01 Exact polarizability: 120.729 11.406 119.331 18.437 3.487 76.849 Approx polarizability: 95.242 15.572 98.098 20.926 3.371 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.3445 -1.1089 -0.7372 -0.1409 0.3541 0.5684 Low frequencies --- 2.1371 57.3807 91.8943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2438299 41.3771819 34.4307489 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.3445 57.3806 91.8943 Red. masses -- 9.1973 3.7854 7.4139 Frc consts -- 1.1137 0.0073 0.0369 IR Inten -- 35.5092 0.1061 6.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 16 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7838 175.8365 222.9423 Red. masses -- 6.3138 10.7405 5.6711 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2271 6.3278 16.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 7 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 8 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 13 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 14 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.09 -0.22 -0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 17 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 18 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 19 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7389 307.3443 329.2990 Red. masses -- 4.4658 12.7443 2.6948 Frc consts -- 0.1803 0.7093 0.1722 IR Inten -- 0.1939 57.4755 7.5404 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 16 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 10 11 12 A A A Frequencies -- 340.1033 402.0505 429.1146 Red. masses -- 11.7521 2.5723 3.0360 Frc consts -- 0.8009 0.2450 0.3294 IR Inten -- 81.9476 0.1845 7.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.00 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 0.16 -0.01 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 8 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 -0.17 0.11 0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 14 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 15 16 -0.18 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9028 492.4123 550.1915 Red. masses -- 2.7984 3.6327 3.5551 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.3051 3.6348 2.4760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 17 18 A A A Frequencies -- 599.2427 604.6128 721.5762 Red. masses -- 1.1494 1.4049 3.4742 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.4995 4.0206 4.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 2 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 4 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 5 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 6 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 8 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 13 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 14 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 19 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7286 824.2723 840.9411 Red. masses -- 1.3365 5.2224 3.0406 Frc consts -- 0.4837 2.0906 1.2669 IR Inten -- 115.6789 0.1225 1.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5653 920.1927 945.9436 Red. masses -- 2.6216 1.4090 1.5571 Frc consts -- 1.1519 0.7030 0.8209 IR Inten -- 4.6596 4.4404 7.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 8 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 17 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 19 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0911 981.7900 988.0772 Red. masses -- 1.5578 1.6257 1.5650 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4857 13.4094 44.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0053 1039.1597 1137.3015 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1664 115.9279 13.2711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7283 1160.5765 1182.5755 Red. masses -- 1.4846 11.1973 1.0783 Frc consts -- 1.1502 8.8861 0.8885 IR Inten -- 40.8436 200.9791 2.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5318 1305.5669 1328.9138 Red. masses -- 1.3881 1.3336 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3022 15.3386 17.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 7 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2694 1371.2757 1435.2460 Red. masses -- 1.3859 2.4109 4.2103 Frc consts -- 1.4756 2.6711 5.1099 IR Inten -- 5.1504 31.9624 6.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 8 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0018 1604.9128 1763.8451 Red. masses -- 10.2221 8.7245 9.9427 Frc consts -- 13.5511 13.2401 18.2252 IR Inten -- 258.5945 48.8279 7.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.1989 2723.4177 2729.5714 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0208 37.1330 41.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 19 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1601 2739.2774 2750.0734 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6494 34.8066 135.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2535 2780.2976 2790.1335 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5128 217.5194 151.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 8 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 13 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 14 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 19 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.818451915.403042100.91484 X 0.99860 -0.02361 0.04727 Y 0.02259 0.99950 0.02197 Z -0.04776 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55874 0.94223 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.3 (Joules/Mol) 82.43243 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.22 209.75 252.99 320.76 (Kelvin) 376.58 442.20 473.79 489.33 578.46 617.40 654.50 708.47 791.60 862.18 869.90 1038.19 1127.61 1185.94 1209.93 1242.48 1323.95 1361.00 1366.97 1412.58 1421.62 1476.19 1495.12 1636.32 1649.88 1669.81 1701.46 1790.60 1878.42 1912.01 1934.10 1972.96 2065.00 2158.17 2309.11 2537.78 2544.04 3918.39 3927.24 3936.72 3941.20 3956.74 3984.33 4000.22 4014.37 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.532 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103281D-43 -43.985979 -101.281459 Total V=0 0.273740D+17 16.437338 37.848369 Vib (Bot) 0.156137D-57 -57.806494 -133.104371 Vib (Bot) 1 0.359990D+01 0.556290 1.280905 Vib (Bot) 2 0.223666D+01 0.349601 0.804985 Vib (Bot) 3 0.139256D+01 0.143813 0.331142 Vib (Bot) 4 0.114388D+01 0.058381 0.134428 Vib (Bot) 5 0.886141D+00 -0.052497 -0.120879 Vib (Bot) 6 0.741446D+00 -0.129921 -0.299153 Vib (Bot) 7 0.616193D+00 -0.210283 -0.484195 Vib (Bot) 8 0.567651D+00 -0.245919 -0.566249 Vib (Bot) 9 0.545931D+00 -0.262862 -0.605263 Vib (Bot) 10 0.442652D+00 -0.353937 -0.814971 Vib (Bot) 11 0.406323D+00 -0.391129 -0.900607 Vib (Bot) 12 0.375472D+00 -0.425423 -0.979572 Vib (Bot) 13 0.336012D+00 -0.473645 -1.090607 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254634 Vib (Bot) 15 0.249375D+00 -0.603147 -1.388798 Vib (Bot) 16 0.245795D+00 -0.609427 -1.403257 Vib (V=0) 0.413831D+03 2.616823 6.025457 Vib (V=0) 1 0.413445D+01 0.616418 1.419355 Vib (V=0) 2 0.279187D+01 0.445895 1.026711 Vib (V=0) 3 0.197960D+01 0.296578 0.682895 Vib (V=0) 4 0.174839D+01 0.242637 0.558693 Vib (V=0) 5 0.151747D+01 0.181120 0.417045 Vib (V=0) 6 0.139428D+01 0.144351 0.332380 Vib (V=0) 7 0.129353D+01 0.111777 0.257377 Vib (V=0) 8 0.125646D+01 0.099148 0.228296 Vib (V=0) 9 0.124030D+01 0.093526 0.215351 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114428D+01 0.058533 0.134777 Vib (V=0) 12 0.112528D+01 0.051262 0.118035 Vib (V=0) 13 0.110242D+01 0.042345 0.097504 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772682D+06 5.888001 13.557623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004828 -0.000002780 -0.000005531 2 6 -0.000008929 -0.000004269 0.000016450 3 6 0.000003672 0.000001354 0.000002009 4 6 0.000004621 -0.000002063 0.000000354 5 6 -0.000002464 -0.000015567 0.000007981 6 6 -0.000005912 0.000018062 -0.000001191 7 1 -0.000000466 -0.000000165 0.000000232 8 1 0.000002834 -0.000000490 0.000000783 9 1 0.000001602 0.000001083 -0.000002710 10 6 -0.000002685 0.000000418 -0.000001917 11 6 0.000000227 0.000000559 -0.000000903 12 1 0.000000421 -0.000002998 -0.000003384 13 1 0.000001167 -0.000000292 -0.000001211 14 1 0.000000244 0.000000108 -0.000000032 15 16 -0.000002517 -0.000008989 -0.000003121 16 8 -0.000001488 0.000000362 -0.000001495 17 8 0.000014645 0.000015510 -0.000006489 18 1 0.000000080 0.000000178 -0.000000017 19 1 -0.000000223 -0.000000020 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018062 RMS 0.000005627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017151 RMS 0.000003341 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 --- -0.06420 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07774 0.07988 0.08517 0.08589 Eigenvalues --- 0.09247 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14865 0.16119 Eigenvalues --- 0.18468 0.22894 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28711 0.36840 0.37730 0.39065 0.45015 Eigenvalues --- 0.49933 0.53989 0.61817 0.75672 0.76880 Eigenvalues --- 0.83726 Eigenvalue 1 is -6.42D-02 should be greater than 0.000000 Eigenvector: R6 R19 D36 D28 D37 1 0.77732 -0.21979 -0.18905 0.18263 -0.16066 R2 R11 D1 R1 D11 1 0.15876 -0.15191 0.14976 -0.14615 -0.14249 Angle between quadratic step and forces= 66.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019384 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62390 0.00000 0.00000 -0.00006 -0.00006 2.62384 R2 2.66846 0.00000 0.00000 0.00007 0.00007 2.66853 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81290 0.00000 0.00000 -0.00001 -0.00001 2.81289 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67323 0.00002 0.00000 0.00032 0.00032 3.67355 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 -0.00001 -0.00001 2.79269 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 -0.00002 0.00000 -0.00008 -0.00008 2.62290 R12 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06303 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70170 0.00000 0.00000 -0.00003 -0.00003 2.70168 R19 2.78070 -0.00001 0.00000 -0.00011 -0.00011 2.78059 A1 2.06055 0.00000 0.00000 0.00000 0.00000 2.06054 A2 2.11447 0.00000 0.00000 0.00003 0.00003 2.11450 A3 2.09725 0.00000 0.00000 -0.00003 -0.00003 2.09722 A4 2.08774 0.00000 0.00000 -0.00003 -0.00003 2.08771 A5 2.11555 0.00000 0.00000 0.00003 0.00003 2.11558 A6 1.70020 0.00000 0.00000 0.00003 0.00003 1.70023 A7 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58666 0.00000 0.00000 0.00003 0.00003 1.58669 A9 1.66696 0.00000 0.00000 -0.00010 -0.00010 1.66686 A10 2.01240 0.00000 0.00000 -0.00001 -0.00001 2.01239 A11 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A12 2.16489 0.00000 0.00000 0.00000 0.00000 2.16489 A13 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01074 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11989 0.00000 0.00000 0.00000 0.00000 2.11990 A16 2.09838 0.00000 0.00000 0.00002 0.00002 2.09839 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03310 A18 2.09271 0.00000 0.00000 0.00001 0.00001 2.09271 A19 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09102 A20 2.08280 0.00000 0.00000 -0.00002 -0.00002 2.08278 A21 2.10142 0.00000 0.00000 0.00002 0.00002 2.10144 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 0.00000 0.00000 0.00006 0.00006 2.24495 A29 2.08075 0.00001 0.00000 0.00004 0.00004 2.08078 D1 -0.51177 0.00000 0.00000 -0.00002 -0.00002 -0.51180 D2 2.91560 0.00000 0.00000 -0.00006 -0.00006 2.91553 D3 1.15154 0.00000 0.00000 0.00002 0.00002 1.15156 D4 2.78786 0.00000 0.00000 -0.00001 -0.00001 2.78786 D5 -0.06795 0.00000 0.00000 -0.00004 -0.00004 -0.06800 D6 -1.83201 0.00000 0.00000 0.00004 0.00004 -1.83197 D7 0.00415 0.00000 0.00000 -0.00008 -0.00008 0.00407 D8 -3.00294 0.00000 0.00000 -0.00002 -0.00002 -3.00297 D9 2.98932 0.00000 0.00000 -0.00009 -0.00009 2.98922 D10 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01781 D11 0.53441 0.00000 0.00000 0.00019 0.00019 0.53460 D12 -2.58997 0.00000 0.00000 0.00024 0.00024 -2.58973 D13 -2.88172 0.00000 0.00000 0.00024 0.00024 -2.88148 D14 0.27709 0.00000 0.00000 0.00028 0.00028 0.27737 D15 -1.19452 0.00000 0.00000 0.00014 0.00014 -1.19438 D16 1.96428 0.00000 0.00000 0.00018 0.00018 1.96447 D17 -0.89821 0.00000 0.00000 0.00007 0.00007 -0.89814 D18 1.19679 0.00000 0.00000 0.00004 0.00004 1.19684 D19 -3.03653 0.00000 0.00000 0.00005 0.00005 -3.03649 D20 -0.07286 0.00000 0.00000 -0.00025 -0.00025 -0.07311 D21 3.07385 0.00000 0.00000 -0.00027 -0.00027 3.07358 D22 3.05086 0.00000 0.00000 -0.00029 -0.00029 3.05057 D23 -0.08562 0.00000 0.00000 -0.00031 -0.00031 -0.08593 D24 3.11142 0.00000 0.00000 -0.00005 -0.00005 3.11137 D25 -0.02708 0.00000 0.00000 -0.00003 -0.00003 -0.02711 D26 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D27 3.13330 0.00000 0.00000 0.00002 0.00002 3.13331 D28 -0.41278 0.00000 0.00000 0.00015 0.00015 -0.41263 D29 3.09128 0.00000 0.00000 0.00009 0.00009 3.09138 D30 2.72380 0.00000 0.00000 0.00017 0.00017 2.72397 D31 -0.05532 0.00000 0.00000 0.00011 0.00011 -0.05520 D32 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D33 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D34 -0.00736 0.00000 0.00000 -0.00002 -0.00002 -0.00738 D35 -3.13566 0.00000 0.00000 -0.00003 -0.00003 -3.13569 D36 0.46909 0.00000 0.00000 0.00002 0.00002 0.46912 D37 -2.80846 0.00000 0.00000 -0.00004 -0.00004 -2.80849 D38 -3.04732 0.00000 0.00000 0.00008 0.00008 -3.04724 D39 -0.04168 0.00000 0.00000 0.00002 0.00002 -0.04166 D40 1.85592 0.00000 0.00000 -0.00003 -0.00003 1.85588 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.242576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0606 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1503 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6188 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2119 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4142 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2089 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9092 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5099 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.302 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6507 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0393 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4609 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2281 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4883 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9032 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8071 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3356 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4024 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.517 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,18) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6225 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2181 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3225 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0514 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9784 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7328 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8933 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.9663 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2377 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.056 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2752 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0185 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6193 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3943 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1104 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.876 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4412 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5452 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -51.4634 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 68.5711 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.9806 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1746 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1185 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.8014 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9055 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.2711 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.5514 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.6527 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5248 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6505 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1175 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0625 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1695 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2675 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) 0.029 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4216 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.6602 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.877 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9126 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5984 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.388 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 106.3362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.069540486,-1.5958289344,1.2042352565|C,-0. 7317661925,-1.5514231538,0.0711461502|C,-1.611983688,-0.3738464545,-0. 1617273221|C,-1.1038532923,0.9164941481,0.3775984292|C,0.1531501635,0. 8247408488,1.149296597|C,0.5199756198,-0.3727831548,1.747612878|H,-3.4 695287137,0.3060200795,-0.96877481|H,0.4633160911,-2.5361446338,1.5769 601464|H,-0.9367195706,-2.4508835032,-0.5123099073|C,-2.7826984253,-0. 5114635389,-0.7987064835|C,-1.7285999674,2.0892293458,0.1939561909|H,0 .5707354388,1.765420083,1.513420688|H,1.2540897267,-0.3845866387,2.555 8985387|H,-1.36725024,3.0241564155,0.5941992605|S,1.3458805162,0.37460 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:55:35 2017.