Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.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 -6.4349 -0.8109 0. C -4.98912 -0.8109 0. C -4.29043 0.37954 0. C -5.01692 1.58203 0.00013 C -6.40689 1.58202 0.00025 C -7.13344 0.37956 0.00025 C -6.8619 -2.20462 -0.00023 C -4.56214 -2.20446 -0.00014 H -4.47096 2.53727 0.00015 H -6.95289 2.53723 0.00049 H -7.76402 0.38371 -0.86419 H -7.90462 -2.4447 -0.00021 H -3.51942 -2.44453 0.00003 H -3.66009 0.3836 -0.86461 H -6.13262 -2.9876 -0.00042 H -5.2914 -2.98745 -0.00042 S -4.77015 0.38572 1.34699 O -6.44717 0.38527 1.24699 O -3.8486 0.39211 2.73969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,14) 1.07 estimate D2E/DX2 ! ! R8 R(3,17) 1.4299 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,9) 1.1003 estimate D2E/DX2 ! ! R11 R(5,6) 1.4049 estimate D2E/DX2 ! ! R12 R(5,10) 1.1002 estimate D2E/DX2 ! ! R13 R(6,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,18) 1.4231 estimate D2E/DX2 ! ! R15 R(7,12) 1.07 estimate D2E/DX2 ! ! R16 R(7,15) 1.07 estimate D2E/DX2 ! ! R17 R(8,13) 1.07 estimate D2E/DX2 ! ! R18 R(8,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.68 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,14) 107.5453 estimate D2E/DX2 ! ! A9 A(2,3,17) 80.4395 estimate D2E/DX2 ! ! A10 A(4,3,14) 107.5453 estimate D2E/DX2 ! ! A11 A(4,3,17) 79.7886 estimate D2E/DX2 ! ! A12 A(14,3,17) 163.5028 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.1113 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.7501 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.7526 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.1063 estimate D2E/DX2 ! ! A19 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A20 A(1,6,11) 107.5446 estimate D2E/DX2 ! ! A21 A(1,6,18) 76.0885 estimate D2E/DX2 ! ! A22 A(5,6,11) 107.5446 estimate D2E/DX2 ! ! A23 A(5,6,18) 75.3561 estimate D2E/DX2 ! ! A24 A(1,7,12) 120.0 estimate D2E/DX2 ! ! A25 A(1,7,15) 120.0 estimate D2E/DX2 ! ! A26 A(12,7,15) 120.0 estimate D2E/DX2 ! ! A27 A(2,8,13) 120.0 estimate D2E/DX2 ! ! A28 A(2,8,16) 120.0 estimate D2E/DX2 ! ! A29 A(13,8,16) 120.0 estimate D2E/DX2 ! ! A30 A(3,17,18) 106.1902 estimate D2E/DX2 ! ! A31 A(3,17,19) 126.9049 estimate D2E/DX2 ! ! A32 A(18,17,19) 126.9049 estimate D2E/DX2 ! ! A33 A(6,18,17) 122.243 estimate D2E/DX2 ! ! A34 L(11,6,18,1,-1) 183.633 estimate D2E/DX2 ! ! A35 L(11,6,18,1,-2) 186.5711 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,11) 122.0807 estimate D2E/DX2 ! ! D7 D(2,1,6,18) -64.4904 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D9 D(7,1,6,11) -57.9227 estimate D2E/DX2 ! ! D10 D(7,1,6,18) 115.5061 estimate D2E/DX2 ! ! D11 D(2,1,7,12) 179.9965 estimate D2E/DX2 ! ! D12 D(2,1,7,15) -0.0035 estimate D2E/DX2 ! ! D13 D(6,1,7,12) -0.0004 estimate D2E/DX2 ! ! D14 D(6,1,7,15) 179.9996 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,14) -122.062 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 72.8041 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 57.9304 estimate D2E/DX2 ! ! D20 D(8,2,3,17) -107.2036 estimate D2E/DX2 ! ! D21 D(1,2,8,13) -179.9881 estimate D2E/DX2 ! ! D22 D(1,2,8,16) 0.0119 estimate D2E/DX2 ! ! D23 D(3,2,8,13) 0.0188 estimate D2E/DX2 ! ! D24 D(3,2,8,16) -179.9812 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,9) 179.9989 estimate D2E/DX2 ! ! D27 D(14,3,4,5) 122.0675 estimate D2E/DX2 ! ! D28 D(14,3,4,9) -57.9331 estimate D2E/DX2 ! ! D29 D(17,3,4,5) -73.1691 estimate D2E/DX2 ! ! D30 D(17,3,4,9) 106.8302 estimate D2E/DX2 ! ! D31 D(2,3,17,18) -60.9943 estimate D2E/DX2 ! ! D32 D(2,3,17,19) 119.0057 estimate D2E/DX2 ! ! D33 D(4,3,17,18) 60.4217 estimate D2E/DX2 ! ! D34 D(4,3,17,19) -119.5783 estimate D2E/DX2 ! ! D35 D(14,3,17,18) 178.4855 estimate D2E/DX2 ! ! D36 D(14,3,17,19) -1.5145 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 179.9918 estimate D2E/DX2 ! ! D39 D(9,4,5,6) -179.9987 estimate D2E/DX2 ! ! D40 D(9,4,5,10) -0.0076 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D42 D(4,5,6,11) -122.0752 estimate D2E/DX2 ! ! D43 D(4,5,6,18) 64.8902 estimate D2E/DX2 ! ! D44 D(10,5,6,1) -179.9977 estimate D2E/DX2 ! ! D45 D(10,5,6,11) 57.9336 estimate D2E/DX2 ! ! D46 D(10,5,6,18) -115.101 estimate D2E/DX2 ! ! D47 D(1,6,18,17) 62.6894 estimate D2E/DX2 ! ! D48 D(5,6,18,17) -62.2055 estimate D2E/DX2 ! ! D49 D(3,17,18,6) -0.0004 estimate D2E/DX2 ! ! D50 D(19,17,18,6) 179.9996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.434896 -0.810902 0.000000 2 6 0 -4.989117 -0.810902 0.000000 3 6 0 -4.290429 0.379538 0.000000 4 6 0 -5.016924 1.582026 0.000130 5 6 0 -6.406887 1.582025 0.000247 6 6 0 -7.133437 0.379560 0.000252 7 6 0 -6.861900 -2.204621 -0.000230 8 6 0 -4.562140 -2.204461 -0.000143 9 1 0 -4.470957 2.537268 0.000150 10 1 0 -6.952892 2.537234 0.000485 11 1 0 -7.764016 0.383708 -0.864186 12 1 0 -7.904618 -2.444702 -0.000213 13 1 0 -3.519418 -2.444527 0.000025 14 1 0 -3.660089 0.383597 -0.864612 15 1 0 -6.132624 -2.987601 -0.000416 16 1 0 -5.291404 -2.987451 -0.000416 17 16 0 -4.770149 0.385724 1.346987 18 8 0 -6.447170 0.385272 1.246985 19 8 0 -3.848601 0.392115 2.739686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.881662 3.388028 2.165269 1.100258 2.158776 10 H 3.387969 3.881550 3.427005 2.158795 1.100248 11 H 1.985062 3.142289 3.579475 3.119218 2.006242 12 H 2.197586 3.342073 4.586796 4.955130 4.296246 13 H 3.341967 2.197440 2.927422 4.296004 4.954856 14 H 3.142282 1.985119 1.070000 2.006244 3.119153 15 H 2.197586 2.458786 3.838139 4.703858 4.577849 16 H 2.458646 2.197440 3.512630 4.577714 4.703660 17 S 2.453094 1.815003 1.429876 1.818257 2.433876 18 O 1.727992 2.260913 2.491293 2.243317 1.728640 19 O 3.955003 3.202171 2.775112 3.207184 3.932586 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.427025 5.310567 4.742606 0.000000 10 H 2.165214 4.742728 5.310308 2.481935 0.000000 11 H 1.070000 2.873966 4.206804 4.028540 2.458302 12 H 2.927657 1.070000 3.351101 6.050624 5.072028 13 H 4.586567 3.351080 1.070000 5.071854 6.050346 14 H 3.579407 4.206854 2.873856 2.458378 4.028536 15 H 3.512748 1.070000 1.754916 5.769343 5.585395 16 H 3.837949 1.754788 1.070000 5.585307 5.769115 17 S 2.720085 3.591699 2.926959 2.555900 3.347600 18 O 1.423144 2.904324 3.437352 3.176650 2.537805 19 O 4.277242 4.830128 3.841615 3.534694 4.662765 11 12 13 14 15 11 H 0.000000 12 H 2.960764 0.000000 13 H 5.173238 4.385200 0.000000 14 H 4.103928 5.173247 2.960687 0.000000 15 H 3.843600 1.853294 2.669040 4.269103 0.000000 16 H 4.269031 2.668982 1.853294 3.843434 0.841221 17 S 3.721899 4.432963 3.374753 2.474553 3.879582 18 O 2.488198 3.418832 4.258451 3.496666 3.609879 19 O 5.321507 5.657371 3.957352 3.609235 4.914000 16 17 18 19 16 H 0.000000 17 S 3.669539 0.000000 18 O 3.777178 1.680000 0.000000 19 O 4.583809 1.670000 2.996792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301490 0.448280 -0.088918 2 6 0 0.605717 -0.607120 0.612729 3 6 0 -0.655922 -0.389488 1.128690 4 6 0 -1.241118 0.875833 0.954678 5 6 0 -0.572253 1.890452 0.280018 6 6 0 0.712140 1.685807 -0.251256 7 6 0 2.590496 -0.091863 -0.503035 8 6 0 1.483590 -1.770586 0.613003 9 1 0 -2.246436 1.061177 1.361558 10 1 0 -1.052127 2.872834 0.156764 11 1 0 1.362574 2.412961 0.188158 12 1 0 3.278921 0.522551 -1.044760 13 1 0 1.168335 -2.678553 1.083228 14 1 0 -0.612159 -0.582791 2.180174 15 1 0 2.848268 -1.102769 -0.265292 16 1 0 2.443319 -1.716758 0.142980 17 16 0 -0.975551 -0.447360 -0.263802 18 8 0 -0.127630 0.807143 -0.991575 19 8 0 -1.988209 -1.541991 -1.015604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7030593 1.3346738 0.9932311 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.459459347960 0.847126621945 -0.168030300376 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 1.144638354366 -1.147289875608 1.157889391338 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 -1.239513874293 -0.736025455477 2.132914302513 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 -2.345373513373 1.655085422125 1.804079305418 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 -1.081400832504 3.572436367216 0.529157519491 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 1.345750512635 3.185713821422 -0.474804156394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 4.895328615207 -0.173595578742 -0.950598235343 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 2.803578191061 -3.345923268478 1.158408202707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -4.245148635006 2.005333946214 2.572971106160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -1.988232696568 5.428869276346 0.296240771578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 2.574891248985 4.559834551747 0.355567714782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 6.196262924328 0.987478892533 -1.974311181327 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 2.207833095081 -5.061731449200 2.047003825617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.156813536486 -1.101314921962 4.119931262827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.382446748287 -2.083932261357 -0.501330127638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.617204275494 -3.244202416080 0.270193445177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -1.843524301398 -0.845387933659 -0.498513368992 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -0.241186559685 1.525278825755 -1.873804759921 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.757170366327 -2.913940951518 -1.919213876257 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.0223664911 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) = 0.669613973726 A.U. after 28 cycles NFock= 27 Conv=0.75D-08 -V/T= 1.0191 ********************************************************************** 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 -- -1.40006 -1.18631 -1.10862 -1.00290 -0.95575 Alpha occ. eigenvalues -- -0.95024 -0.89069 -0.83429 -0.78918 -0.75139 Alpha occ. eigenvalues -- -0.68628 -0.68094 -0.64631 -0.62268 -0.58924 Alpha occ. eigenvalues -- -0.57359 -0.54222 -0.52643 -0.51714 -0.49783 Alpha occ. eigenvalues -- -0.46270 -0.43337 -0.41940 -0.40597 -0.38575 Alpha occ. eigenvalues -- -0.37935 -0.35069 -0.30996 -0.29249 Alpha virt. eigenvalues -- -0.06285 -0.02701 -0.01042 0.01795 0.05257 Alpha virt. eigenvalues -- 0.05521 0.08181 0.08946 0.10184 0.11879 Alpha virt. eigenvalues -- 0.12533 0.13780 0.14903 0.15048 0.16381 Alpha virt. eigenvalues -- 0.17534 0.18369 0.18971 0.19653 0.19799 Alpha virt. eigenvalues -- 0.20486 0.23188 0.23282 0.23719 0.24492 Alpha virt. eigenvalues -- 0.25637 0.25937 0.27849 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40006 -1.18631 -1.10862 -1.00290 -0.95575 1 1 C 1S 0.19627 0.21614 0.35565 -0.06472 -0.18851 2 1PX -0.12696 -0.08898 0.05351 -0.08414 0.10624 3 1PY -0.00324 0.13887 -0.14525 -0.04172 -0.12019 4 1PZ 0.02088 -0.05325 0.02092 -0.06455 -0.02648 5 2 C 1S 0.30656 -0.12665 0.37363 0.01195 -0.15265 6 1PX -0.14544 0.12442 0.17741 -0.07404 0.14334 7 1PY 0.08285 0.07295 -0.04404 -0.00805 -0.12815 8 1PZ -0.03557 -0.05150 -0.07560 -0.05419 -0.04258 9 3 C 1S 0.42639 -0.31806 -0.05465 -0.04464 -0.17500 10 1PX 0.03099 0.02082 0.13961 0.03333 -0.15282 11 1PY 0.07169 0.03632 -0.09224 -0.09825 0.06576 12 1PZ -0.17676 0.07922 0.00348 -0.08019 -0.03819 13 4 C 1S 0.29413 -0.06839 -0.22497 -0.28449 0.22433 14 1PX 0.10508 0.03365 -0.00983 -0.04790 -0.04792 15 1PY -0.10969 0.15710 0.00224 -0.11500 0.11419 16 1PZ -0.08921 -0.04442 0.04939 0.00789 -0.10720 17 5 C 1S 0.21232 0.27500 -0.18846 -0.40852 0.23480 18 1PX 0.03282 0.13438 0.04035 -0.00361 -0.14933 19 1PY -0.12902 -0.03821 0.04426 -0.02480 -0.04119 20 1PZ -0.01282 -0.09848 -0.00600 -0.09030 0.01111 21 6 C 1S 0.19569 0.42431 0.01735 -0.20689 -0.19148 22 1PX -0.08617 -0.13044 0.11061 0.00046 -0.15054 23 1PY -0.10810 -0.12862 -0.08074 -0.14111 0.07143 24 1PZ 0.02418 -0.02522 -0.00604 -0.16410 -0.02691 25 7 C 1S 0.02639 0.03358 0.32711 -0.10787 0.16703 26 1PX -0.03143 -0.03230 -0.09968 0.00506 0.04893 27 1PY 0.00069 0.02871 -0.05982 0.00836 -0.11768 28 1PZ 0.00863 -0.00176 0.06687 -0.02716 0.01774 29 8 C 1S 0.05373 -0.05265 0.40955 -0.08332 0.27164 30 1PX -0.03679 0.03656 0.01296 -0.04040 0.10882 31 1PY 0.03896 -0.01128 0.12024 -0.00911 -0.02442 32 1PZ -0.00766 -0.00723 -0.05207 0.00272 -0.04672 33 9 H 1S 0.06711 -0.03486 -0.08343 -0.11389 0.10995 34 10 H 1S 0.04185 0.08362 -0.07105 -0.18418 0.12010 35 11 H 1S 0.04362 0.12070 0.01419 -0.15503 -0.10320 36 12 H 1S 0.00489 0.01616 0.09373 -0.04067 0.05485 37 13 H 1S 0.01729 -0.02695 0.12991 -0.02881 0.10923 38 14 H 1S 0.10569 -0.10341 -0.00911 -0.04777 -0.09415 39 15 H 1S 0.01652 -0.00048 0.25054 -0.08015 0.21404 40 16 H 1S 0.01926 -0.00847 0.27258 -0.08025 0.24406 41 17 S 1S 0.43027 -0.25206 -0.08298 0.21631 0.19833 42 1PX 0.11543 0.04110 0.10936 0.07449 -0.15447 43 1PY 0.10394 0.10705 -0.07787 -0.00596 0.04564 44 1PZ 0.19724 -0.15932 -0.03452 -0.12111 -0.13616 45 1D 0 0.02404 -0.03669 -0.01206 -0.00577 -0.01628 46 1D+1 0.02253 -0.01922 0.00875 -0.00121 -0.01648 47 1D-1 0.01400 -0.00709 -0.01401 -0.02594 0.01261 48 1D+2 0.00034 -0.00655 0.02092 0.00488 -0.02807 49 1D-2 0.01124 0.00949 -0.00410 0.02754 0.02101 50 18 O 1S 0.24035 0.45624 -0.05443 0.61054 0.22300 51 1PX 0.01057 0.12427 0.09161 -0.00926 -0.19254 52 1PY -0.01899 0.15071 -0.05151 -0.14132 -0.02016 53 1PZ 0.16433 0.14490 -0.02212 -0.02585 -0.01176 54 19 O 1S -0.00112 -0.07364 -0.02752 0.12797 0.32878 55 1PX 0.01962 -0.03682 -0.00212 0.05078 0.05995 56 1PY 0.02012 -0.03493 -0.02251 0.04537 0.09204 57 1PZ 0.02263 -0.04396 -0.01363 0.02116 0.04654 6 7 8 9 10 O O O O O Eigenvalues -- -0.95024 -0.89069 -0.83429 -0.78918 -0.75139 1 1 C 1S 0.18369 0.30981 -0.14436 0.13866 -0.07152 2 1PX 0.00189 0.14146 0.07995 -0.07471 0.17388 3 1PY 0.12070 0.01271 0.19112 -0.08880 -0.15485 4 1PZ -0.01647 -0.08047 -0.11129 0.06324 -0.01845 5 2 C 1S -0.04749 -0.26325 -0.22294 0.20354 0.07419 6 1PX -0.01429 0.07480 -0.06765 0.11991 -0.18037 7 1PY 0.05012 0.21999 -0.13656 0.08360 0.07941 8 1PZ -0.04866 -0.11058 0.18270 0.09078 0.09913 9 3 C 1S -0.05439 -0.03583 0.31690 0.09365 0.17819 10 1PX -0.03539 -0.22399 -0.16670 0.11682 0.20315 11 1PY -0.07788 0.20062 -0.01059 0.13250 -0.14028 12 1PZ -0.07753 -0.00982 0.22113 0.32581 0.10516 13 4 C 1S -0.15013 0.23431 0.02674 0.27371 -0.17579 14 1PX -0.01335 -0.06667 -0.04908 -0.00623 0.10371 15 1PY -0.01923 -0.11081 -0.25398 0.09346 0.06710 16 1PZ -0.00402 0.01796 0.16016 0.14786 0.01493 17 5 C 1S -0.01196 -0.21497 -0.18609 -0.01012 0.19381 18 1PX 0.12228 -0.10365 0.13992 -0.15107 -0.00894 19 1PY 0.05872 -0.11317 0.00498 -0.09624 0.15479 20 1PZ -0.03092 0.08956 -0.09835 0.13705 -0.06933 21 6 C 1S 0.26623 -0.07442 0.19351 -0.16745 -0.11635 22 1PX 0.09968 0.20731 -0.00154 -0.00265 -0.17544 23 1PY -0.00360 -0.15600 0.00799 -0.18016 0.12458 24 1PZ 0.05398 -0.01996 -0.14067 -0.05413 -0.03637 25 7 C 1S 0.03224 0.35588 0.10627 -0.13128 0.39667 26 1PX -0.03868 -0.06930 0.09036 -0.09098 0.07927 27 1PY 0.06677 0.06655 -0.03822 0.04018 0.00178 28 1PZ -0.00164 0.00794 -0.02676 0.02782 -0.02979 29 8 C 1S -0.13111 -0.30903 0.17222 -0.00707 -0.36096 30 1PX -0.00756 0.14446 0.09232 -0.09060 0.02656 31 1PY -0.00276 0.00299 -0.12015 0.09418 0.13393 32 1PZ -0.00461 -0.06563 0.02416 0.05563 -0.04815 33 9 H 1S -0.06067 0.12396 0.04528 0.17197 -0.11977 34 10 H 1S -0.00414 -0.12896 -0.10934 -0.02194 0.18168 35 11 H 1S 0.15364 -0.02637 0.07463 -0.15501 -0.06398 36 12 H 1S 0.02360 0.16292 0.07729 -0.09039 0.23162 37 13 H 1S -0.05897 -0.18531 0.13134 -0.01764 -0.26189 38 14 H 1S -0.05180 -0.04402 0.25180 0.20195 0.14912 39 15 H 1S -0.04249 0.11773 0.13358 -0.12748 0.16736 40 16 H 1S -0.07267 -0.01305 0.16015 -0.10426 -0.06320 41 17 S 1S 0.25303 0.04559 -0.13299 -0.34228 -0.08690 42 1PX -0.17570 -0.06395 -0.14573 -0.02667 0.06795 43 1PY -0.25053 0.13639 -0.07003 -0.00427 -0.06774 44 1PZ -0.08161 0.01780 0.15024 -0.08356 0.00020 45 1D 0 -0.00715 0.00929 0.04087 -0.02273 0.00629 46 1D+1 0.02986 -0.03379 -0.00463 0.00287 0.02962 47 1D-1 0.02755 0.02062 0.01611 0.02444 -0.02382 48 1D+2 0.00642 -0.00975 -0.00820 0.00490 0.00653 49 1D-2 0.02849 0.00540 -0.01490 0.00913 -0.00134 50 18 O 1S -0.23287 -0.01545 0.17216 0.09674 0.11771 51 1PX 0.10319 0.03270 0.15546 0.10962 -0.09500 52 1PY 0.03683 -0.13736 0.26210 0.02369 0.09325 53 1PZ 0.01805 -0.01118 -0.07261 -0.04405 -0.07116 54 19 O 1S 0.67477 -0.11450 0.06050 0.43591 0.09108 55 1PX 0.13101 -0.02289 -0.02567 -0.04998 -0.00600 56 1PY 0.13591 0.00627 -0.01390 -0.05074 -0.03457 57 1PZ 0.10809 -0.00724 0.01956 -0.05023 -0.01715 11 12 13 14 15 O O O O O Eigenvalues -- -0.68628 -0.68094 -0.64631 -0.62268 -0.58924 1 1 C 1S -0.11945 0.00114 0.04461 -0.03039 0.21781 2 1PX -0.15853 -0.07711 0.03833 -0.25976 0.04530 3 1PY -0.05249 -0.11568 -0.24366 0.02845 -0.03832 4 1PZ 0.16707 -0.07921 0.15828 -0.03520 -0.02094 5 2 C 1S -0.04844 0.01420 0.11280 -0.07227 -0.18524 6 1PX -0.00872 0.02502 0.34836 -0.15458 0.08373 7 1PY 0.24386 -0.00713 0.02641 0.17205 0.14572 8 1PZ 0.01898 -0.11984 -0.08972 -0.12809 -0.00148 9 3 C 1S 0.00339 -0.05485 0.01916 0.05250 0.10655 10 1PX 0.08477 -0.10437 -0.25796 0.00568 -0.13454 11 1PY 0.23685 -0.05716 0.06707 -0.07210 -0.06636 12 1PZ 0.02803 -0.24201 0.09472 0.03182 0.31982 13 4 C 1S -0.08475 -0.00707 -0.02494 -0.00345 -0.19419 14 1PX 0.29587 -0.06195 -0.16611 -0.12451 0.19843 15 1PY -0.16498 0.00347 -0.27102 0.10069 -0.07108 16 1PZ -0.05507 -0.08099 0.09717 0.18855 -0.04689 17 5 C 1S -0.08446 0.01202 -0.02910 0.05088 0.15482 18 1PX 0.23865 -0.06027 0.16288 -0.09513 -0.04028 19 1PY -0.23882 -0.05827 0.17636 0.28718 0.12752 20 1PZ -0.02874 -0.11634 -0.19555 0.12236 -0.05312 21 6 C 1S -0.02519 -0.12504 0.06197 0.01945 -0.15103 22 1PX -0.16353 -0.29926 -0.11693 0.09225 -0.12200 23 1PY -0.00275 -0.24885 0.24009 -0.02933 -0.22011 24 1PZ 0.15363 -0.28145 0.02120 -0.01694 0.03781 25 7 C 1S -0.07794 -0.01282 -0.13702 -0.18384 -0.03822 26 1PX 0.10688 -0.03178 -0.16962 0.02199 -0.19060 27 1PY -0.22219 -0.06367 -0.08191 -0.29462 0.09174 28 1PZ 0.04948 -0.01149 0.14206 0.03527 0.05358 29 8 C 1S -0.04409 -0.05157 -0.06975 -0.06944 0.06741 30 1PX 0.25042 0.01054 -0.00606 0.30717 0.07119 31 1PY -0.01390 0.06112 0.31907 -0.03714 -0.22665 32 1PZ -0.07797 -0.06485 -0.07718 -0.18793 0.08546 33 9 H 1S -0.22587 0.00600 0.07433 0.12427 -0.22906 34 10 H 1S -0.24947 -0.00968 0.06045 0.22492 0.18216 35 11 H 1S -0.05985 -0.33656 0.09984 0.03044 -0.22820 36 12 H 1S -0.08918 -0.03863 -0.20588 -0.20102 -0.08545 37 13 H 1S -0.08424 -0.08048 -0.23330 -0.13133 0.18814 38 14 H 1S -0.01953 -0.16103 0.05757 0.05266 0.25706 39 15 H 1S 0.17343 0.02323 -0.04171 0.18618 -0.09982 40 16 H 1S 0.19402 0.00723 -0.02906 0.25789 -0.00090 41 17 S 1S -0.11718 -0.05092 0.06286 0.02627 0.15264 42 1PX 0.03213 -0.07836 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83219 37 13 H 1S 0.00000 0.86133 38 14 H 1S 0.00000 0.00000 0.71505 39 15 H 1S 0.00000 0.00000 0.00000 0.80767 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.75882 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.66587 42 1PX 0.00000 0.77801 43 1PY 0.00000 0.00000 0.74116 44 1PZ 0.00000 0.00000 0.00000 0.79954 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07503 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05881 47 1D-1 0.00000 0.08111 48 1D+2 0.00000 0.00000 0.04161 49 1D-2 0.00000 0.00000 0.00000 0.07876 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.93695 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.50617 52 1PY 0.00000 1.32924 53 1PZ 0.00000 0.00000 1.77415 54 19 O 1S 0.00000 0.00000 0.00000 1.95299 55 1PX 0.00000 0.00000 0.00000 0.00000 1.60772 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.51760 57 1PZ 0.00000 1.68583 Gross orbital populations: 1 1 1 C 1S 1.08062 2 1PX 0.88229 3 1PY 0.91764 4 1PZ 0.87796 5 2 C 1S 1.06800 6 1PX 0.97195 7 1PY 1.06189 8 1PZ 1.10662 9 3 C 1S 1.04115 10 1PX 1.10502 11 1PY 1.16363 12 1PZ 1.20736 13 4 C 1S 1.06096 14 1PX 1.18788 15 1PY 1.02829 16 1PZ 1.44937 17 5 C 1S 1.11838 18 1PX 1.00004 19 1PY 0.93055 20 1PZ 0.64451 21 6 C 1S 1.06272 22 1PX 1.00001 23 1PY 1.09475 24 1PZ 1.06199 25 7 C 1S 1.13856 26 1PX 1.05000 27 1PY 1.15013 28 1PZ 1.28283 29 8 C 1S 1.18979 30 1PX 1.07238 31 1PY 1.00449 32 1PZ 0.94512 33 9 H 1S 0.77516 34 10 H 1S 0.85801 35 11 H 1S 0.80437 36 12 H 1S 0.83219 37 13 H 1S 0.86133 38 14 H 1S 0.71505 39 15 H 1S 0.80767 40 16 H 1S 0.75882 41 17 S 1S 1.66587 42 1PX 0.77801 43 1PY 0.74116 44 1PZ 0.79954 45 1D 0 0.07503 46 1D+1 0.05881 47 1D-1 0.08111 48 1D+2 0.04161 49 1D-2 0.07876 50 18 O 1S 1.93695 51 1PX 1.50617 52 1PY 1.32924 53 1PZ 1.77415 54 19 O 1S 1.95299 55 1PX 1.60772 56 1PY 1.51760 57 1PZ 1.68583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.758507 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.517157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.726485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.693473 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219477 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.621517 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.211773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.775165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858008 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.804374 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832187 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861331 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.715046 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.758818 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.319901 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.546508 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.764136 Mulliken charges: 1 1 C 0.241493 2 C -0.208462 3 C -0.517157 4 C -0.726485 5 C 0.306527 6 C -0.219477 7 C -0.621517 8 C -0.211773 9 H 0.224835 10 H 0.141992 11 H 0.195626 12 H 0.167813 13 H 0.138669 14 H 0.284954 15 H 0.192325 16 H 0.241182 17 S 1.680099 18 O -0.546508 19 O -0.764136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241493 2 C -0.208462 3 C -0.232203 4 C -0.501650 5 C 0.448519 6 C -0.023851 7 C -0.261379 8 C 0.168078 17 S 1.680099 18 O -0.546508 19 O -0.764136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1280 Y= 2.2356 Z= 4.2912 Tot= 4.9684 N-N= 3.680223664911D+02 E-N=-6.613258525023D+02 KE=-3.499612221001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.400064 -1.280594 2 O -1.186314 -1.066558 3 O -1.108621 -1.107534 4 O -1.002896 -0.900043 5 O -0.955752 -0.896832 6 O -0.950240 -0.819538 7 O -0.890693 -0.865574 8 O -0.834290 -0.776819 9 O -0.789178 -0.726530 10 O -0.751387 -0.749958 11 O -0.686277 -0.635223 12 O -0.680939 -0.569452 13 O -0.646306 -0.581346 14 O -0.622681 -0.584867 15 O -0.589243 -0.570563 16 O -0.573587 -0.502449 17 O -0.542220 -0.490838 18 O -0.526429 -0.465628 19 O -0.517143 -0.427729 20 O -0.497829 -0.463318 21 O -0.462705 -0.409552 22 O -0.433366 -0.407669 23 O -0.419400 -0.369469 24 O -0.405967 -0.378133 25 O -0.385747 -0.287298 26 O -0.379349 -0.291609 27 O -0.350693 -0.276374 28 O -0.309960 -0.321883 29 O -0.292489 -0.274682 30 V -0.062849 -0.265199 31 V -0.027009 -0.232421 32 V -0.010417 -0.230376 33 V 0.017947 -0.214644 34 V 0.052569 -0.221053 35 V 0.055213 -0.163864 36 V 0.081812 -0.178875 37 V 0.089463 -0.197134 38 V 0.101838 -0.128609 39 V 0.118789 -0.198575 40 V 0.125333 -0.184945 41 V 0.137802 -0.204435 42 V 0.149033 -0.228375 43 V 0.150484 -0.237239 44 V 0.163808 -0.248757 45 V 0.175338 -0.217383 46 V 0.183686 -0.230422 47 V 0.189712 -0.238513 48 V 0.196530 -0.247663 49 V 0.197986 -0.259593 50 V 0.204862 -0.227265 51 V 0.231881 -0.117374 52 V 0.232819 -0.139401 53 V 0.237189 -0.128812 54 V 0.244918 -0.102852 55 V 0.256366 -0.244266 56 V 0.259366 -0.100243 57 V 0.278487 -0.237277 Total kinetic energy from orbitals=-3.499612221001D+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 -0.033482625 -0.241898046 -0.063487167 2 6 -0.005629306 -0.282430673 -0.076299335 3 6 0.194467870 0.005395815 -0.269080080 4 6 -0.003210110 0.163648938 -0.031894425 5 6 -0.010862873 0.083515588 -0.016421641 6 6 -0.084603846 0.004059393 -0.122136992 7 6 -0.076590022 0.122718688 -0.002020065 8 6 0.096248214 0.131945527 -0.003003347 9 1 -0.000040466 0.001126191 -0.009125743 10 1 -0.000080957 0.000122469 0.008899986 11 1 -0.058769531 -0.000259037 0.008881990 12 1 0.003083136 -0.001629068 0.000906471 13 1 0.003647542 -0.001477056 -0.001121175 14 1 0.047050403 0.002967434 -0.016489310 15 1 -0.161419521 -0.033320851 0.002245434 16 1 0.139101694 -0.036158851 0.001399853 17 16 0.100515956 0.017648821 0.536977292 18 8 -0.082303497 0.056898499 0.167001778 19 8 -0.067122062 0.007126218 -0.115233524 ------------------------------------------------------------------- Cartesian Forces: Max 0.536977292 RMS 0.116450370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.539718708 RMS 0.124865770 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01912 Eigenvalues --- 0.01998 0.02030 0.02073 0.02124 0.02327 Eigenvalues --- 0.03008 0.03727 0.04417 0.04611 0.05742 Eigenvalues --- 0.06510 0.08322 0.14191 0.14522 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18477 0.19971 0.21962 0.25000 0.25000 Eigenvalues --- 0.25000 0.28445 0.33654 0.33655 0.34202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37258 0.37279 0.39662 0.39757 Eigenvalues --- 0.40578 0.41623 0.44812 0.45874 0.47669 Eigenvalues --- 0.95397 RFO step: Lambda=-1.12860086D+00 EMin= 1.32596800D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.13222026 RMS(Int)= 0.00626280 Iteration 2 RMS(Cart)= 0.00870650 RMS(Int)= 0.00011860 Iteration 3 RMS(Cart)= 0.00004955 RMS(Int)= 0.00011772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.37765 0.00000 0.08604 0.08641 2.81854 R2 2.60834 0.17957 0.00000 0.03840 0.03860 2.64694 R3 2.75459 -0.01510 0.00000 -0.00343 -0.00343 2.75115 R4 2.60845 0.24394 0.00000 0.05188 0.05204 2.66049 R5 2.75428 -0.02016 0.00000 -0.00458 -0.00458 2.74970 R6 2.65490 0.14097 0.00000 0.02949 0.02940 2.68429 R7 2.02201 0.04105 0.00000 0.00934 0.00934 2.03135 R8 2.70207 0.38245 0.00000 0.06206 0.06198 2.76405 R9 2.62665 0.02432 0.00000 0.00298 0.00281 2.62946 R10 2.07919 0.00096 0.00000 0.00022 0.00022 2.07941 R11 2.65491 0.09282 0.00000 0.01882 0.01875 2.67366 R12 2.07917 0.00015 0.00000 0.00003 0.00003 2.07920 R13 2.02201 0.02746 0.00000 0.00625 0.00625 2.02825 R14 2.68935 0.19218 0.00000 0.04044 0.04036 2.72971 R15 2.02201 -0.00264 0.00000 -0.00060 -0.00060 2.02141 R16 2.02201 -0.08564 0.00000 -0.01948 -0.01948 2.00252 R17 2.02201 0.00389 0.00000 0.00088 0.00088 2.02289 R18 2.02201 -0.06835 0.00000 -0.01555 -0.01555 2.00646 R19 3.17474 0.10529 0.00000 0.02490 0.02471 3.19945 R20 3.15584 -0.13311 0.00000 -0.02978 -0.02978 3.12606 A1 2.10144 -0.10973 0.00000 -0.02708 -0.02682 2.07462 A2 1.86809 0.53972 0.00000 0.13364 0.13351 2.00160 A3 2.31365 -0.42999 0.00000 -0.10656 -0.10669 2.20697 A4 2.10154 -0.09469 0.00000 -0.02347 -0.02326 2.07828 A5 1.86811 0.52729 0.00000 0.13062 0.13051 1.99862 A6 2.31354 -0.43259 0.00000 -0.10714 -0.10725 2.20629 A7 2.06738 0.09052 0.00000 0.02445 0.02435 2.09173 A8 1.87702 -0.06103 0.00000 -0.01612 -0.01609 1.86093 A9 1.40393 0.06231 0.00000 0.01746 0.01744 1.42138 A10 1.87702 -0.00187 0.00000 -0.00136 -0.00130 1.87572 A11 1.39257 0.00691 0.00000 0.00306 0.00293 1.39551 A12 2.85366 -0.02646 0.00000 -0.00846 -0.00854 2.84512 A13 2.11427 -0.01773 0.00000 -0.00581 -0.00599 2.10828 A14 2.07888 0.00948 0.00000 0.00307 0.00316 2.08204 A15 2.09003 0.00825 0.00000 0.00274 0.00283 2.09287 A16 2.11431 0.01197 0.00000 0.00143 0.00126 2.11557 A17 2.09008 -0.00598 0.00000 -0.00071 -0.00063 2.08945 A18 2.07880 -0.00600 0.00000 -0.00072 -0.00063 2.07816 A19 2.06743 0.11966 0.00000 0.03048 0.03043 2.09787 A20 1.87701 -0.04987 0.00000 -0.01164 -0.01161 1.86539 A21 1.32799 0.10245 0.00000 0.02493 0.02485 1.35284 A22 1.87701 -0.02284 0.00000 -0.00532 -0.00537 1.87164 A23 1.31521 0.01144 0.00000 0.00206 0.00191 1.31712 A24 2.09440 -0.09185 0.00000 -0.02434 -0.02434 2.07006 A25 2.09440 0.18830 0.00000 0.04990 0.04990 2.14429 A26 2.09440 -0.09646 0.00000 -0.02556 -0.02556 2.06883 A27 2.09440 -0.08438 0.00000 -0.02236 -0.02236 2.07203 A28 2.09440 0.17002 0.00000 0.04505 0.04505 2.13945 A29 2.09440 -0.08564 0.00000 -0.02269 -0.02269 2.07170 A30 1.85337 -0.06968 0.00000 -0.01299 -0.01301 1.84036 A31 2.21491 0.02286 0.00000 0.00353 0.00352 2.21843 A32 2.21491 0.04682 0.00000 0.00946 0.00945 2.22436 A33 2.13354 -0.00705 0.00000 -0.00599 -0.00593 2.12761 A34 3.20500 0.05258 0.00000 0.01329 0.01323 3.21824 A35 3.25628 0.03707 0.00000 0.00909 0.00928 3.26556 D1 -0.00021 0.00129 0.00000 0.00073 0.00071 0.00050 D2 3.14148 -0.00826 0.00000 -0.00187 -0.00207 3.13942 D3 3.14143 0.00913 0.00000 0.00326 0.00340 -3.13835 D4 -0.00006 -0.00042 0.00000 0.00066 0.00063 0.00057 D5 0.00021 0.01757 0.00000 0.00455 0.00452 0.00473 D6 2.13071 0.03041 0.00000 0.00939 0.00919 2.13990 D7 -1.12557 -0.00666 0.00000 0.00029 -0.00009 -1.12566 D8 -3.14144 0.00742 0.00000 0.00128 0.00149 -3.13996 D9 -1.01094 0.02027 0.00000 0.00612 0.00615 -1.00479 D10 2.01596 -0.01680 0.00000 -0.00298 -0.00313 2.01283 D11 3.14153 -0.00537 0.00000 -0.00171 -0.00170 3.13983 D12 -0.00006 -0.00262 0.00000 -0.00089 -0.00088 -0.00094 D13 -0.00001 0.00379 0.00000 0.00124 0.00123 0.00122 D14 3.14159 0.00654 0.00000 0.00206 0.00205 -3.13955 D15 0.00011 -0.02176 0.00000 -0.00655 -0.00651 -0.00641 D16 -2.13038 -0.03264 0.00000 -0.00865 -0.00842 -2.13880 D17 1.27067 -0.00611 0.00000 -0.00051 -0.00020 1.27047 D18 3.14156 -0.00929 0.00000 -0.00316 -0.00336 3.13821 D19 1.01108 -0.02016 0.00000 -0.00525 -0.00527 1.00581 D20 -1.87105 0.00637 0.00000 0.00289 0.00295 -1.86811 D21 -3.14138 0.00463 0.00000 0.00123 0.00122 -3.14017 D22 0.00021 0.00441 0.00000 0.00117 0.00115 0.00136 D23 0.00033 -0.00660 0.00000 -0.00182 -0.00180 -0.00148 D24 -3.14126 -0.00682 0.00000 -0.00189 -0.00187 3.14005 D25 -0.00001 0.02373 0.00000 0.00721 0.00726 0.00725 D26 3.14157 0.02476 0.00000 0.00704 0.00708 -3.13453 D27 2.13048 0.00475 0.00000 0.00186 0.00190 2.13238 D28 -1.01112 0.00578 0.00000 0.00168 0.00172 -1.00940 D29 -1.27704 -0.02287 0.00000 -0.00687 -0.00695 -1.28399 D30 1.86454 -0.02184 0.00000 -0.00704 -0.00713 1.85741 D31 -1.06455 -0.08035 0.00000 -0.01965 -0.01940 -1.08396 D32 2.07704 -0.04302 0.00000 -0.01055 -0.01046 2.06659 D33 1.05456 -0.00594 0.00000 -0.00012 0.00010 1.05466 D34 -2.08704 0.03139 0.00000 0.00898 0.00905 -2.07799 D35 3.11516 -0.02965 0.00000 -0.00746 -0.00736 3.10779 D36 -0.02643 0.00768 0.00000 0.00165 0.00158 -0.02485 D37 0.00001 -0.00491 0.00000 -0.00196 -0.00197 -0.00196 D38 3.14145 -0.00085 0.00000 -0.00161 -0.00162 3.13983 D39 -3.14157 -0.00594 0.00000 -0.00179 -0.00179 3.13982 D40 -0.00013 -0.00189 0.00000 -0.00143 -0.00144 -0.00157 D41 -0.00011 -0.01591 0.00000 -0.00398 -0.00400 -0.00411 D42 -2.13061 -0.01512 0.00000 -0.00562 -0.00562 -2.13624 D43 1.13255 0.05653 0.00000 0.01239 0.01240 1.14495 D44 -3.14155 -0.01994 0.00000 -0.00433 -0.00435 3.13728 D45 1.01113 -0.01915 0.00000 -0.00597 -0.00598 1.00516 D46 -2.00889 0.05250 0.00000 0.01204 0.01205 -1.99684 D47 1.09414 0.07501 0.00000 0.01829 0.01808 1.11221 D48 -1.08569 -0.00569 0.00000 -0.00325 -0.00351 -1.08920 D49 -0.00001 0.01406 0.00000 0.00342 0.00340 0.00339 D50 3.14159 -0.02327 0.00000 -0.00569 -0.00559 3.13600 Item Value Threshold Converged? Maximum Force 0.539719 0.000450 NO RMS Force 0.124866 0.000300 NO Maximum Displacement 0.686806 0.001800 NO RMS Displacement 0.134848 0.001200 NO Predicted change in Energy=-3.714750D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.457691 -0.866335 -0.004477 2 6 0 -4.966186 -0.865747 -0.005023 3 6 0 -4.282480 0.364956 -0.001696 4 6 0 -5.016155 1.581273 -0.005783 5 6 0 -6.407586 1.573930 -0.004399 6 6 0 -7.134396 0.360050 -0.001272 7 6 0 -7.065131 -2.189402 -0.003817 8 6 0 -4.361970 -2.189443 -0.005558 9 1 0 -4.472470 2.537943 -0.009908 10 1 0 -6.958036 2.526605 -0.005941 11 1 0 -7.769859 0.367603 -0.866208 12 1 0 -8.132277 -2.262992 -0.001746 13 1 0 -3.294355 -2.267544 -0.004630 14 1 0 -3.649083 0.367211 -0.870203 15 1 0 -6.496067 -3.083330 -0.004566 16 1 0 -4.938444 -3.081090 -0.006773 17 16 0 -4.761760 0.378393 1.380161 18 8 0 -6.451340 0.376882 1.271418 19 8 0 -3.842385 0.403936 2.755153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491505 0.000000 3 C 2.499526 1.407869 0.000000 4 C 2.840566 2.447530 1.420466 0.000000 5 C 2.440780 2.833665 2.444934 1.391451 0.000000 6 C 1.400700 2.490728 2.851920 2.445067 1.414839 7 C 1.455847 2.481458 3.777287 4.291422 3.820345 8 C 2.478440 1.455077 2.555638 3.827043 4.283401 9 H 3.940843 3.439314 2.181292 1.100376 2.161949 10 H 3.429634 3.933893 3.439672 2.159758 1.100266 11 H 1.996739 3.181724 3.592938 3.129891 2.013388 12 H 2.180573 3.460699 4.661228 4.948597 4.206726 13 H 3.459780 2.181755 2.811842 4.216396 4.944606 14 H 3.187380 2.000870 1.074943 2.022388 3.132910 15 H 2.217327 2.694107 4.097640 4.893737 4.658101 16 H 2.685751 2.215518 3.507927 4.663011 4.881352 17 S 2.518482 1.873075 1.462675 1.852695 2.460702 18 O 1.781443 2.319291 2.514939 2.267501 1.750014 19 O 4.008613 3.239382 2.792028 3.222829 3.945158 6 7 8 9 10 6 C 0.000000 7 C 2.550394 0.000000 8 C 3.766468 2.703162 0.000000 9 H 3.439352 5.391634 4.728679 0.000000 10 H 2.173726 4.717223 5.383369 2.485595 0.000000 11 H 1.073306 2.789019 4.346598 4.039357 2.461789 12 H 2.806442 1.069682 3.771027 6.036823 4.931440 13 H 4.652975 3.771586 1.070468 4.947797 6.033773 14 H 3.592005 4.353880 2.791468 2.475915 4.044638 15 H 3.502048 1.059690 2.313743 5.974419 5.628924 16 H 4.082117 2.306061 1.061772 5.638322 5.960285 17 S 2.745558 3.716784 2.945137 2.584499 3.370418 18 O 1.444503 2.930661 3.547134 3.198110 2.551410 19 O 4.293849 4.972264 3.823233 3.549163 4.672969 11 12 13 14 15 11 H 0.000000 12 H 2.792610 0.000000 13 H 5.264641 4.837925 0.000000 14 H 4.120778 5.269840 2.795887 0.000000 15 H 3.778083 1.830340 3.304007 4.556410 0.000000 16 H 4.544120 3.296950 1.834363 3.781368 1.557626 17 S 3.754323 4.499663 3.327448 2.510441 4.112033 18 O 2.511578 3.378673 4.311362 3.526936 3.688252 19 O 5.342343 5.754665 3.879890 3.630692 5.178716 16 17 18 19 16 H 0.000000 17 S 3.731330 0.000000 18 O 3.984997 1.693076 0.000000 19 O 4.579846 1.654240 3.001474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395289 0.296850 -0.068089 2 6 0 0.556187 -0.737215 0.603628 3 6 0 -0.703091 -0.370040 1.114995 4 6 0 -1.151789 0.972133 0.992666 5 6 0 -0.364538 1.931971 0.364110 6 6 0 0.904308 1.604755 -0.169490 7 6 0 2.675519 -0.187330 -0.564145 8 6 0 1.155858 -2.062030 0.653729 9 1 0 -2.134694 1.250588 1.401554 10 1 0 -0.730293 2.966064 0.277728 11 1 0 1.623440 2.245209 0.304485 12 1 0 3.327089 0.502078 -1.058506 13 1 0 0.610391 -2.856241 1.120202 14 1 0 -0.692370 -0.612560 2.162168 15 1 0 2.990090 -1.193619 -0.457514 16 1 0 2.113331 -2.272044 0.245688 17 16 0 -1.029490 -0.339118 -0.310461 18 8 0 -0.031942 0.856286 -0.975603 19 8 0 -2.148258 -1.268556 -1.098504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6425034 1.2856829 0.9660228 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 363.7464260746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998305 -0.021118 0.005658 0.053937 Ang= -6.67 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) = 0.490635717340 A.U. after 20 cycles NFock= 19 Conv=0.76D-08 -V/T= 1.0141 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 -0.011868548 -0.218827246 -0.057612773 2 6 -0.019724333 -0.245685793 -0.065635438 3 6 0.147902818 -0.002473488 -0.231799232 4 6 -0.002348284 0.135999956 -0.028744409 5 6 -0.004209536 0.068057002 -0.013803763 6 6 -0.049509643 -0.002427583 -0.097620296 7 6 0.018798828 0.101174755 -0.002433963 8 6 -0.010991682 0.102845883 -0.002406530 9 1 -0.000228807 -0.001268034 -0.008422694 10 1 -0.000176764 -0.000779599 0.008517166 11 1 -0.056809607 0.000194857 0.012136643 12 1 0.001200417 -0.002626217 0.000648436 13 1 0.003099769 -0.003159327 -0.001072338 14 1 0.042799058 0.003694289 -0.011049029 15 1 -0.003690770 -0.003946424 0.002647876 16 1 -0.002233630 -0.007042021 0.001244375 17 16 0.097024066 0.015431907 0.474601446 18 8 -0.084279305 0.054923282 0.132855758 19 8 -0.064754048 0.005913802 -0.112051236 ------------------------------------------------------------------- Cartesian Forces: Max 0.474601446 RMS 0.096838830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.328281986 RMS 0.052308891 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-01 DEPred=-3.71D-01 R= 4.82D-01 Trust test= 4.82D-01 RLast= 3.03D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.327 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.08920. Iteration 1 RMS(Cart)= 0.13958476 RMS(Int)= 0.00731058 Iteration 2 RMS(Cart)= 0.01029777 RMS(Int)= 0.00026202 Iteration 3 RMS(Cart)= 0.00007577 RMS(Int)= 0.00026101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81854 0.04835 0.09412 0.00000 0.09489 2.91343 R2 2.64694 0.13444 0.04204 0.00000 0.04244 2.68938 R3 2.75115 -0.09278 -0.00374 0.00000 -0.00374 2.74741 R4 2.66049 0.17188 0.05668 0.00000 0.05699 2.71748 R5 2.74970 -0.08848 -0.00499 0.00000 -0.00499 2.74470 R6 2.68429 0.12959 0.03202 0.00000 0.03181 2.71610 R7 2.03135 0.03415 0.01017 0.00000 0.01017 2.04152 R8 2.76405 0.32828 0.06751 0.00000 0.06736 2.83141 R9 2.62946 0.04888 0.00306 0.00000 0.00269 2.63216 R10 2.07941 -0.00118 0.00024 0.00000 0.00024 2.07965 R11 2.67366 0.09297 0.02042 0.00000 0.02025 2.69391 R12 2.07920 -0.00060 0.00004 0.00000 0.00004 2.07924 R13 2.02825 0.02386 0.00680 0.00000 0.00680 2.03506 R14 2.72971 0.15412 0.04396 0.00000 0.04380 2.77351 R15 2.02141 -0.00102 -0.00065 0.00000 -0.00065 2.02075 R16 2.00252 0.00135 -0.02122 0.00000 -0.02122 1.98130 R17 2.02289 0.00332 0.00096 0.00000 0.00096 2.02385 R18 2.00646 0.00712 -0.01694 0.00000 -0.01694 1.98952 R19 3.19945 0.09556 0.02691 0.00000 0.02651 3.22596 R20 3.12606 -0.12903 -0.03244 0.00000 -0.03244 3.09362 A1 2.07462 -0.01412 -0.02922 0.00000 -0.02863 2.04599 A2 2.00160 0.04347 0.14541 0.00000 0.14512 2.14672 A3 2.20697 -0.02936 -0.11620 0.00000 -0.11650 2.09047 A4 2.07828 -0.01240 -0.02534 0.00000 -0.02486 2.05342 A5 1.99862 0.04538 0.14215 0.00000 0.14190 2.14052 A6 2.20629 -0.03300 -0.11681 0.00000 -0.11706 2.08923 A7 2.09173 0.01310 0.02652 0.00000 0.02629 2.11802 A8 1.86093 -0.02581 -0.01753 0.00000 -0.01744 1.84348 A9 1.42138 0.04053 0.01900 0.00000 0.01892 1.44029 A10 1.87572 0.00932 -0.00141 0.00000 -0.00128 1.87444 A11 1.39551 -0.00461 0.00320 0.00000 0.00290 1.39841 A12 2.84512 -0.02232 -0.00930 0.00000 -0.00948 2.83564 A13 2.10828 -0.01865 -0.00653 0.00000 -0.00694 2.10134 A14 2.08204 0.00889 0.00344 0.00000 0.00365 2.08569 A15 2.09287 0.00976 0.00308 0.00000 0.00329 2.09616 A16 2.11557 0.00639 0.00137 0.00000 0.00101 2.11658 A17 2.08945 -0.00262 -0.00068 0.00000 -0.00050 2.08895 A18 2.07816 -0.00378 -0.00069 0.00000 -0.00051 2.07765 A19 2.09787 0.02547 0.03315 0.00000 0.03303 2.13090 A20 1.86539 -0.01830 -0.01265 0.00000 -0.01258 1.85281 A21 1.35284 0.05988 0.02707 0.00000 0.02686 1.37970 A22 1.87164 0.00019 -0.00584 0.00000 -0.00596 1.86569 A23 1.31712 0.00296 0.00208 0.00000 0.00172 1.31885 A24 2.07006 0.00015 -0.02651 0.00000 -0.02651 2.04355 A25 2.14429 0.00517 0.05435 0.00000 0.05435 2.19864 A26 2.06883 -0.00532 -0.02784 0.00000 -0.02784 2.04099 A27 2.07203 0.00264 -0.02435 0.00000 -0.02435 2.04768 A28 2.13945 0.00063 0.04907 0.00000 0.04907 2.18852 A29 2.07170 -0.00328 -0.02472 0.00000 -0.02472 2.04698 A30 1.84036 -0.05510 -0.01417 0.00000 -0.01422 1.82614 A31 2.21843 0.01430 0.00383 0.00000 0.00381 2.22224 A32 2.22436 0.04072 0.01030 0.00000 0.01028 2.23465 A33 2.12761 0.00136 -0.00646 0.00000 -0.00633 2.12129 A34 3.21824 0.04158 0.01441 0.00000 0.01428 3.23251 A35 3.26556 0.03797 0.01011 0.00000 0.01053 3.27609 D1 0.00050 -0.00104 0.00077 0.00000 0.00072 0.00121 D2 3.13942 -0.00845 -0.00225 0.00000 -0.00267 3.13675 D3 -3.13835 0.00579 0.00371 0.00000 0.00402 -3.13433 D4 0.00057 -0.00162 0.00069 0.00000 0.00064 0.00121 D5 0.00473 0.02061 0.00493 0.00000 0.00485 0.00959 D6 2.13990 0.02328 0.01001 0.00000 0.00956 2.14946 D7 -1.12566 -0.01469 -0.00010 0.00000 -0.00097 -1.12663 D8 -3.13996 0.01303 0.00162 0.00000 0.00211 -3.13785 D9 -1.00479 0.01569 0.00670 0.00000 0.00682 -0.99797 D10 2.01283 -0.02228 -0.00341 0.00000 -0.00371 2.00912 D11 3.13983 -0.00427 -0.00185 0.00000 -0.00186 3.13796 D12 -0.00094 -0.00148 -0.00096 0.00000 -0.00097 -0.00191 D13 0.00122 0.00312 0.00134 0.00000 0.00135 0.00257 D14 -3.13955 0.00592 0.00224 0.00000 0.00224 -3.13730 D15 -0.00641 -0.02109 -0.00709 0.00000 -0.00700 -0.01340 D16 -2.13880 -0.02073 -0.00917 0.00000 -0.00866 -2.14747 D17 1.27047 -0.00480 -0.00022 0.00000 0.00046 1.27093 D18 3.13821 -0.01284 -0.00366 0.00000 -0.00415 3.13406 D19 1.00581 -0.01249 -0.00574 0.00000 -0.00581 1.00000 D20 -1.86811 0.00344 0.00321 0.00000 0.00331 -1.86479 D21 -3.14017 0.00305 0.00133 0.00000 0.00132 -3.13885 D22 0.00136 0.00294 0.00125 0.00000 0.00124 0.00260 D23 -0.00148 -0.00495 -0.00196 0.00000 -0.00196 -0.00343 D24 3.14005 -0.00506 -0.00204 0.00000 -0.00203 3.13802 D25 0.00725 0.02418 0.00790 0.00000 0.00798 0.01523 D26 -3.13453 0.02306 0.00771 0.00000 0.00779 -3.12675 D27 2.13238 0.00662 0.00207 0.00000 0.00214 2.13452 D28 -1.00940 0.00551 0.00187 0.00000 0.00195 -1.00745 D29 -1.28399 -0.01709 -0.00757 0.00000 -0.00776 -1.29175 D30 1.85741 -0.01821 -0.00777 0.00000 -0.00795 1.84946 D31 -1.08396 0.00192 -0.02113 0.00000 -0.02059 -1.10455 D32 2.06659 0.00977 -0.01139 0.00000 -0.01118 2.05540 D33 1.05466 0.00469 0.00011 0.00000 0.00059 1.05524 D34 -2.07799 0.01254 0.00985 0.00000 0.01000 -2.06799 D35 3.10779 -0.01081 -0.00802 0.00000 -0.00782 3.09997 D36 -0.02485 -0.00296 0.00172 0.00000 0.00159 -0.02326 D37 -0.00196 -0.00439 -0.00215 0.00000 -0.00217 -0.00413 D38 3.13983 -0.00274 -0.00176 0.00000 -0.00177 3.13806 D39 3.13982 -0.00327 -0.00195 0.00000 -0.00198 3.13785 D40 -0.00157 -0.00161 -0.00157 0.00000 -0.00158 -0.00315 D41 -0.00411 -0.01838 -0.00435 0.00000 -0.00438 -0.00849 D42 -2.13624 -0.01214 -0.00613 0.00000 -0.00611 -2.14235 D43 1.14495 0.04655 0.01351 0.00000 0.01354 1.15849 D44 3.13728 -0.02002 -0.00474 0.00000 -0.00478 3.13251 D45 1.00516 -0.01379 -0.00651 0.00000 -0.00651 0.99864 D46 -1.99684 0.04491 0.01312 0.00000 0.01315 -1.98369 D47 1.11221 -0.01050 0.01969 0.00000 0.01922 1.13144 D48 -1.08920 -0.00907 -0.00383 0.00000 -0.00441 -1.09361 D49 0.00339 0.00737 0.00370 0.00000 0.00367 0.00706 D50 3.13600 -0.00070 -0.00609 0.00000 -0.00588 3.13012 Item Value Threshold Converged? Maximum Force 0.328282 0.000450 NO RMS Force 0.052309 0.000300 NO Maximum Displacement 0.755650 0.001800 NO RMS Displacement 0.142619 0.001200 NO Predicted change in Energy=-8.279619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.482607 -0.938841 -0.009343 2 6 0 -4.940887 -0.937286 -0.010506 3 6 0 -4.274777 0.337148 -0.004075 4 6 0 -5.016073 1.568497 -0.013262 5 6 0 -6.408858 1.552714 -0.010443 6 6 0 -7.134985 0.325973 -0.003500 7 6 0 -7.273159 -2.158984 -0.006528 8 6 0 -4.156210 -2.159517 -0.010350 9 1 0 -4.474983 2.526752 -0.022201 10 1 0 -6.964605 2.502325 -0.014183 11 1 0 -7.775787 0.336666 -0.868939 12 1 0 -8.336912 -2.049926 -0.002472 13 1 0 -3.089947 -2.059155 -0.008606 14 1 0 -3.637927 0.336991 -0.876730 15 1 0 -6.895940 -3.137235 -0.006649 16 1 0 -4.549004 -3.136307 -0.011689 17 16 0 -4.752926 0.359891 1.415718 18 8 0 -6.455912 0.356561 1.297271 19 8 0 -3.836169 0.406632 2.771219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541720 0.000000 3 C 2.550036 1.438028 0.000000 4 C 2.904734 2.506913 1.437298 0.000000 5 C 2.492647 2.890508 2.456001 1.392877 0.000000 6 C 1.423161 2.531785 2.860230 2.456369 1.425554 7 C 1.453867 2.632879 3.901406 4.357591 3.811002 8 C 2.627198 1.452435 2.499487 3.825894 4.342244 9 H 4.005128 3.495249 2.198813 1.100505 2.165354 10 H 3.474762 3.990786 3.453009 2.160743 1.100286 11 H 2.009513 3.224363 3.606253 3.140957 2.020962 12 H 2.161713 3.573656 4.711588 4.911321 4.086132 13 H 3.572848 2.164387 2.673221 4.107291 4.905178 14 H 3.236095 2.017878 1.080326 2.039968 3.147458 15 H 2.236914 2.943131 4.352221 5.067332 4.715176 16 H 2.927060 2.233667 3.484271 4.727932 5.044401 17 S 2.590232 1.937037 1.498318 1.889963 2.489754 18 O 1.840114 2.383196 2.539927 2.293343 1.772882 19 O 4.067610 3.280931 2.810598 3.239666 3.958519 6 7 8 9 10 6 C 0.000000 7 C 2.488797 0.000000 8 C 3.879537 3.116951 0.000000 9 H 3.452447 5.457669 4.697114 0.000000 10 H 2.183038 4.671517 5.442414 2.489754 0.000000 11 H 1.076906 2.687872 4.479893 4.050771 2.465503 12 H 2.662616 1.069336 4.182145 5.988394 4.754615 13 H 4.695870 4.184403 1.070977 4.790517 5.984990 14 H 3.604451 4.494669 2.692914 2.495182 4.061951 15 H 3.471449 1.048460 2.908962 6.159709 5.639983 16 H 4.321429 2.894168 1.052809 5.663553 6.134274 17 S 2.773001 3.836547 2.955868 2.615368 3.395021 18 O 1.467678 2.948856 3.650911 3.220995 2.565732 19 O 4.311352 5.109908 3.797983 3.564574 4.683749 11 12 13 14 15 11 H 0.000000 12 H 2.600279 0.000000 13 H 5.332657 5.246976 0.000000 14 H 4.137867 5.342486 2.606806 0.000000 15 H 3.685874 1.805175 3.955735 4.841687 0.000000 16 H 4.817526 3.940629 1.813591 3.693529 2.346941 17 S 3.789181 4.545706 3.262818 2.549326 4.341143 18 O 2.536717 3.319439 4.344044 3.559172 3.755056 19 O 5.364349 5.829642 3.790037 3.653995 5.444055 16 17 18 19 16 H 0.000000 17 S 3.781862 0.000000 18 O 4.189249 1.707104 0.000000 19 O 4.561264 1.637073 3.006341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482826 0.063356 -0.050581 2 6 0 0.455240 -0.894665 0.584373 3 6 0 -0.760943 -0.324106 1.097487 4 6 0 -1.006605 1.090785 1.037815 5 6 0 -0.070379 1.944923 0.459859 6 6 0 1.151139 1.446998 -0.080668 7 6 0 2.745087 -0.388880 -0.612637 8 6 0 0.670445 -2.328413 0.671674 9 1 0 -1.941841 1.496407 1.452441 10 1 0 -0.271913 3.025762 0.417410 11 1 0 1.950309 1.957917 0.429249 12 1 0 3.386172 0.356933 -1.032461 13 1 0 -0.101310 -2.914489 1.127636 14 1 0 -0.803287 -0.615756 2.136838 15 1 0 3.084548 -1.380317 -0.645627 16 1 0 1.522570 -2.839419 0.323591 17 16 0 -1.077389 -0.179424 -0.359869 18 8 0 0.111050 0.891935 -0.954853 19 8 0 -2.309535 -0.876465 -1.182036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5929377 1.2344265 0.9404270 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 360.0665896249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996939 -0.022962 0.007612 0.074350 Ang= -8.97 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) = 0.423306176752 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0122 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 -0.002544518 -0.186381393 -0.049550064 2 6 -0.021981291 -0.203631051 -0.053858940 3 6 0.103955355 -0.006580862 -0.194616189 4 6 -0.003207457 0.109663981 -0.026722352 5 6 0.003043256 0.053954836 -0.013037204 6 6 -0.016701148 -0.006314414 -0.076095645 7 6 0.055176416 0.094939904 -0.002781793 8 6 -0.049749684 0.095841590 -0.001855772 9 1 -0.000459208 -0.003705278 -0.007724824 10 1 -0.000244395 -0.001720492 0.007955327 11 1 -0.054458758 0.000882827 0.015100917 12 1 -0.001503741 -0.002837688 0.000487231 13 1 0.004544299 -0.003400240 -0.001005538 14 1 0.038338769 0.004704978 -0.005511657 15 1 0.005641552 -0.004156354 0.002820396 16 1 -0.007645857 -0.005933299 0.001078341 17 16 0.091847719 0.012342165 0.412108828 18 8 -0.081781950 0.048024510 0.101685414 19 8 -0.062269359 0.004306282 -0.108476476 ------------------------------------------------------------------- Cartesian Forces: Max 0.412108828 RMS 0.083237890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272373080 RMS 0.043596687 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.654 exceeds DXMaxT= 0.300 scaled by 0.918 Quartic linear search produced a step of 1.83590. Iteration 1 RMS(Cart)= 0.20274910 RMS(Int)= 0.02045449 Iteration 2 RMS(Cart)= 0.05678975 RMS(Int)= 0.00152973 Iteration 3 RMS(Cart)= 0.00259361 RMS(Int)= 0.00068199 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00068199 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.01795 0.17422 0.00000 0.17606 3.08949 R2 2.68938 0.10599 0.07792 0.00000 0.07881 2.76820 R3 2.74741 -0.10606 -0.00687 0.00000 -0.00687 2.74054 R4 2.71748 0.12988 0.10463 0.00000 0.10529 2.82277 R5 2.74470 -0.10135 -0.00917 0.00000 -0.00917 2.73554 R6 2.71610 0.10037 0.05840 0.00000 0.05787 2.77397 R7 2.04152 0.02705 0.01868 0.00000 0.01868 2.06020 R8 2.83141 0.27237 0.12366 0.00000 0.12332 2.95473 R9 2.63216 0.03520 0.00495 0.00000 0.00402 2.63617 R10 2.07965 -0.00339 0.00045 0.00000 0.00045 2.08010 R11 2.69391 0.07486 0.03718 0.00000 0.03676 2.73067 R12 2.07924 -0.00139 0.00007 0.00000 0.00007 2.07931 R13 2.03506 0.02028 0.01249 0.00000 0.01249 2.04755 R14 2.77351 0.11706 0.08040 0.00000 0.08006 2.85357 R15 2.02075 0.00121 -0.00120 0.00000 -0.00120 2.01955 R16 1.98130 0.00591 -0.03896 0.00000 -0.03896 1.94234 R17 2.02385 0.00420 0.00177 0.00000 0.00177 2.02562 R18 1.98952 0.00836 -0.03109 0.00000 -0.03109 1.95843 R19 3.22596 0.07833 0.04867 0.00000 0.04776 3.27372 R20 3.09362 -0.12457 -0.05956 0.00000 -0.05956 3.03406 A1 2.04599 -0.00090 -0.05256 0.00000 -0.05100 1.99499 A2 2.14672 -0.00900 0.26642 0.00000 0.26562 2.41233 A3 2.09047 0.00986 -0.21388 0.00000 -0.21466 1.87581 A4 2.05342 0.00050 -0.04564 0.00000 -0.04437 2.00905 A5 2.14052 -0.00593 0.26052 0.00000 0.25986 2.40038 A6 2.08923 0.00539 -0.21490 0.00000 -0.21554 1.87370 A7 2.11802 0.00436 0.04826 0.00000 0.04763 2.16565 A8 1.84348 -0.01683 -0.03202 0.00000 -0.03169 1.81179 A9 1.44029 0.03232 0.03473 0.00000 0.03439 1.47468 A10 1.87444 0.00782 -0.00235 0.00000 -0.00205 1.87239 A11 1.39841 -0.00346 0.00532 0.00000 0.00451 1.40291 A12 2.83564 -0.02132 -0.01740 0.00000 -0.01780 2.81784 A13 2.10134 -0.01790 -0.01274 0.00000 -0.01382 2.08752 A14 2.08569 0.00749 0.00670 0.00000 0.00724 2.09293 A15 2.09616 0.01041 0.00604 0.00000 0.00658 2.10274 A16 2.11658 0.00287 0.00186 0.00000 0.00091 2.11750 A17 2.08895 -0.00028 -0.00092 0.00000 -0.00045 2.08850 A18 2.07765 -0.00259 -0.00093 0.00000 -0.00046 2.07719 A19 2.13090 0.01069 0.06065 0.00000 0.06031 2.19122 A20 1.85281 -0.01098 -0.02310 0.00000 -0.02280 1.83001 A21 1.37970 0.04699 0.04931 0.00000 0.04862 1.42832 A22 1.86569 0.00352 -0.01093 0.00000 -0.01129 1.85440 A23 1.31885 0.00344 0.00317 0.00000 0.00217 1.32102 A24 2.04355 0.00649 -0.04867 0.00000 -0.04867 1.99487 A25 2.19864 -0.00697 0.09978 0.00000 0.09978 2.29842 A26 2.04099 0.00048 -0.05111 0.00000 -0.05111 1.98988 A27 2.04768 0.00838 -0.04471 0.00000 -0.04471 2.00297 A28 2.18852 -0.00904 0.09009 0.00000 0.09009 2.27861 A29 2.04698 0.00066 -0.04538 0.00000 -0.04538 2.00161 A30 1.82614 -0.04809 -0.02611 0.00000 -0.02626 1.79987 A31 2.22224 0.00973 0.00700 0.00000 0.00696 2.22920 A32 2.23465 0.03829 0.01888 0.00000 0.01887 2.25351 A33 2.12129 -0.00013 -0.01162 0.00000 -0.01134 2.10995 A34 3.23251 0.03601 0.02621 0.00000 0.02582 3.25833 A35 3.27609 0.03840 0.01933 0.00000 0.02040 3.29650 D1 0.00121 -0.00155 0.00132 0.00000 0.00117 0.00239 D2 3.13675 -0.00741 -0.00489 0.00000 -0.00589 3.13086 D3 -3.13433 0.00452 0.00739 0.00000 0.00817 -3.12616 D4 0.00121 -0.00134 0.00118 0.00000 0.00110 0.00231 D5 0.00959 0.01855 0.00891 0.00000 0.00868 0.01827 D6 2.14946 0.02121 0.01755 0.00000 0.01632 2.16578 D7 -1.12663 -0.01718 -0.00178 0.00000 -0.00408 -1.13071 D8 -3.13785 0.01262 0.00387 0.00000 0.00541 -3.13244 D9 -0.99797 0.01529 0.01251 0.00000 0.01305 -0.98492 D10 2.00912 -0.02311 -0.00682 0.00000 -0.00735 2.00177 D11 3.13796 -0.00356 -0.00342 0.00000 -0.00361 3.13436 D12 -0.00191 -0.00086 -0.00177 0.00000 -0.00196 -0.00387 D13 0.00257 0.00269 0.00247 0.00000 0.00266 0.00523 D14 -3.13730 0.00540 0.00412 0.00000 0.00431 -3.13299 D15 -0.01340 -0.01793 -0.01285 0.00000 -0.01252 -0.02593 D16 -2.14747 -0.01668 -0.01590 0.00000 -0.01449 -2.16196 D17 1.27093 -0.00172 0.00085 0.00000 0.00270 1.27363 D18 3.13406 -0.01221 -0.00761 0.00000 -0.00911 3.12495 D19 1.00000 -0.01096 -0.01067 0.00000 -0.01108 0.98892 D20 -1.86479 0.00400 0.00608 0.00000 0.00612 -1.85868 D21 -3.13885 0.00209 0.00242 0.00000 0.00255 -3.13630 D22 0.00260 0.00211 0.00228 0.00000 0.00241 0.00502 D23 -0.00343 -0.00390 -0.00359 0.00000 -0.00372 -0.00716 D24 3.13802 -0.00388 -0.00373 0.00000 -0.00386 3.13416 D25 0.01523 0.02109 0.01465 0.00000 0.01471 0.02993 D26 -3.12675 0.01960 0.01430 0.00000 0.01443 -3.11232 D27 2.13452 0.00808 0.00393 0.00000 0.00404 2.13856 D28 -1.00745 0.00659 0.00358 0.00000 0.00376 -1.00369 D29 -1.29175 -0.01451 -0.01425 0.00000 -0.01478 -1.30653 D30 1.84946 -0.01601 -0.01460 0.00000 -0.01505 1.83441 D31 -1.10455 0.01103 -0.03781 0.00000 -0.03650 -1.14105 D32 2.05540 0.01477 -0.02053 0.00000 -0.02006 2.03534 D33 1.05524 0.00695 0.00108 0.00000 0.00229 1.05753 D34 -2.06799 0.01070 0.01835 0.00000 0.01873 -2.04926 D35 3.09997 -0.00723 -0.01436 0.00000 -0.01385 3.08612 D36 -0.02326 -0.00348 0.00292 0.00000 0.00259 -0.02067 D37 -0.00413 -0.00389 -0.00398 0.00000 -0.00403 -0.00816 D38 3.13806 -0.00295 -0.00325 0.00000 -0.00319 3.13487 D39 3.13785 -0.00239 -0.00363 0.00000 -0.00375 3.13410 D40 -0.00315 -0.00145 -0.00290 0.00000 -0.00291 -0.00606 D41 -0.00849 -0.01641 -0.00804 0.00000 -0.00798 -0.01647 D42 -2.14235 -0.01239 -0.01123 0.00000 -0.01108 -2.15343 D43 1.15849 0.04160 0.02486 0.00000 0.02500 1.18349 D44 3.13251 -0.01734 -0.00877 0.00000 -0.00881 3.12370 D45 0.99864 -0.01332 -0.01195 0.00000 -0.01191 0.98674 D46 -1.98369 0.04067 0.02414 0.00000 0.02417 -1.95952 D47 1.13144 -0.02067 0.03529 0.00000 0.03421 1.16564 D48 -1.09361 -0.00894 -0.00810 0.00000 -0.00960 -1.10321 D49 0.00706 0.00620 0.00674 0.00000 0.00666 0.01372 D50 3.13012 0.00200 -0.01079 0.00000 -0.01028 3.11984 Item Value Threshold Converged? Maximum Force 0.272373 0.000450 NO RMS Force 0.043597 0.000300 NO Maximum Displacement 1.337104 0.001800 NO RMS Displacement 0.247494 0.001200 NO Predicted change in Energy=-1.045752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.528718 -1.101175 -0.017259 2 6 0 -4.893837 -1.097150 -0.019652 3 6 0 -4.263273 0.256938 -0.009537 4 6 0 -5.017837 1.515914 -0.029662 5 6 0 -6.412457 1.483699 -0.023978 6 6 0 -7.134912 0.232351 -0.008662 7 6 0 -7.607715 -2.070126 -0.008653 8 6 0 -3.823612 -2.071884 -0.016372 9 1 0 -4.481655 2.477051 -0.048464 10 1 0 -6.978960 2.426943 -0.032623 11 1 0 -7.785521 0.247263 -0.874972 12 1 0 -8.585679 -1.639220 -0.003323 13 1 0 -2.836271 -1.654570 -0.014725 14 1 0 -3.619846 0.250923 -0.889606 15 1 0 -7.603504 -3.097951 -0.004153 16 1 0 -3.855655 -3.107743 -0.015139 17 16 0 -4.737527 0.301132 1.479724 18 8 0 -6.464483 0.292865 1.343038 19 8 0 -3.826206 0.387640 2.798749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.634887 0.000000 3 C 2.641358 1.493743 0.000000 4 C 3.021931 2.616023 1.467920 0.000000 5 C 2.587496 2.994496 2.474700 1.395003 0.000000 6 C 1.464868 2.605784 2.871744 2.475880 1.445008 7 C 1.450232 2.883043 4.074374 4.423527 3.749473 8 C 2.873999 1.447584 2.369971 3.781354 4.398220 9 H 4.122517 3.598005 2.231167 1.100741 2.171484 10 H 3.556764 4.094769 3.476264 2.162403 1.100323 11 H 2.033104 3.301644 3.627024 3.159763 2.034274 12 H 2.126211 3.731461 4.720026 4.762883 3.804726 13 H 3.733687 2.131741 2.385420 3.848561 4.757933 14 H 3.324258 2.048700 1.090209 2.072217 3.172967 15 H 2.267697 3.368344 4.734180 5.289052 4.733973 16 H 3.342392 2.262814 3.389287 4.767503 5.255345 17 S 2.723194 2.056150 1.563575 1.957681 2.542631 18 O 1.948816 2.501199 2.583810 2.339432 1.813705 19 O 4.177325 3.359735 2.845097 3.269999 3.982188 6 7 8 9 10 6 C 0.000000 7 C 2.350519 0.000000 8 C 4.034137 3.784111 0.000000 9 H 3.475635 5.518211 4.596397 0.000000 10 H 2.200257 4.540874 5.495082 2.497858 0.000000 11 H 1.083517 2.480406 4.670370 4.070700 2.472063 12 H 2.368022 1.068701 4.781699 5.812808 4.372194 13 H 4.694553 4.789510 1.071913 4.447328 5.815578 14 H 3.623823 4.697493 2.489878 2.530984 4.093059 15 H 3.363110 1.027844 3.916701 6.389723 5.560155 16 H 4.680790 3.892897 1.036355 5.619868 6.355163 17 S 2.822672 4.009502 2.950381 2.671227 3.439519 18 O 1.510043 2.952588 3.796608 3.261680 2.590641 19 O 4.342028 5.312432 3.738204 3.591918 4.702689 11 12 13 14 15 11 H 0.000000 12 H 2.226846 0.000000 13 H 5.371413 5.749440 0.000000 14 H 4.165702 5.386802 2.238373 0.000000 15 H 3.461490 1.758569 4.980961 5.279064 0.000000 16 H 5.238247 4.952760 1.775065 3.478640 3.747879 17 S 3.851982 4.557704 3.110132 2.620201 4.687162 18 O 2.582013 3.169402 4.335891 3.616410 3.822293 19 O 5.402972 5.883226 3.614724 3.696652 5.854365 16 17 18 19 16 H 0.000000 17 S 3.825276 0.000000 18 O 4.496083 1.732377 0.000000 19 O 4.487375 1.605558 3.014728 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545737 -0.407798 -0.048816 2 6 0 0.205348 -1.151561 0.519543 3 6 0 -0.843960 -0.238171 1.063545 4 6 0 -0.708323 1.221841 1.132522 5 6 0 0.444783 1.831025 0.637268 6 6 0 1.518640 1.052475 0.063910 7 6 0 2.804427 -0.773412 -0.669461 8 6 0 -0.292807 -2.504900 0.645296 9 1 0 -1.514835 1.827910 1.572805 10 1 0 0.544665 2.925862 0.682718 11 1 0 2.409617 1.304158 0.626781 12 1 0 3.435535 0.056050 -0.905720 13 1 0 -1.265464 -2.585924 1.088433 14 1 0 -0.999536 -0.597381 2.081052 15 1 0 3.200096 -1.686564 -0.926486 16 1 0 0.137077 -3.408830 0.376706 17 16 0 -1.097609 0.118988 -0.437410 18 8 0 0.378267 0.891617 -0.912769 19 8 0 -2.431827 -0.131128 -1.294802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534828 1.1431195 0.9033492 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 355.1268265326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990404 -0.040248 0.015001 0.131356 Ang= -15.89 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) = 0.379988245964 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0111 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 -0.002605082 -0.117762963 -0.035788808 2 6 -0.011756412 -0.125282978 -0.035751490 3 6 0.038113818 -0.003442651 -0.137736450 4 6 -0.007282561 0.069171899 -0.025051255 5 6 0.016044416 0.033972277 -0.014419239 6 6 0.034462445 -0.004385790 -0.043687097 7 6 0.092381253 0.072825672 -0.003089125 8 6 -0.088545101 0.072985309 -0.001052465 9 1 -0.000818161 -0.007688165 -0.006476669 10 1 -0.000289434 -0.003422383 0.006787176 11 1 -0.049757066 0.003335172 0.019265040 12 1 -0.007876751 -0.002797330 0.000516728 13 1 0.009158335 -0.003758453 -0.000656528 14 1 0.030370148 0.007737454 0.003143214 15 1 0.010249574 -0.017063570 0.003065174 16 1 -0.010111088 -0.015386261 0.000696611 17 16 0.080159685 0.006656889 0.314449019 18 8 -0.074460343 0.032809966 0.056811371 19 8 -0.057437672 0.001495909 -0.101025208 ------------------------------------------------------------------- Cartesian Forces: Max 0.314449019 RMS 0.062624876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187930474 RMS 0.034267741 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01661 Eigenvalues --- 0.01801 0.02068 0.02073 0.02124 0.02339 Eigenvalues --- 0.02900 0.03827 0.04176 0.04622 0.05897 Eigenvalues --- 0.06283 0.08775 0.13173 0.14129 0.15863 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16136 Eigenvalues --- 0.17963 0.19477 0.20079 0.21558 0.24996 Eigenvalues --- 0.25000 0.29882 0.33644 0.33655 0.34289 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37256 0.37270 0.37335 0.39518 0.39838 Eigenvalues --- 0.40600 0.44822 0.44965 0.45998 0.53774 Eigenvalues --- 0.91736 RFO step: Lambda=-1.97059688D-01 EMin= 1.32596886D-02 Quartic linear search produced a step of 0.03255. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07740080 RMS(Int)= 0.00172652 Iteration 2 RMS(Cart)= 0.00219543 RMS(Int)= 0.00025269 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00025268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08949 -0.07574 0.00573 -0.08728 -0.08202 3.00747 R2 2.76820 0.06655 0.00257 0.04346 0.04586 2.81406 R3 2.74054 -0.10588 -0.00022 -0.09987 -0.10009 2.64045 R4 2.82277 0.07521 0.00343 0.04889 0.05209 2.87485 R5 2.73554 -0.10242 -0.00030 -0.09679 -0.09709 2.63845 R6 2.77397 0.05424 0.00188 0.03693 0.03881 2.81278 R7 2.06020 0.01534 0.00061 0.01270 0.01331 2.07350 R8 2.95473 0.18793 0.00401 0.08256 0.08674 3.04146 R9 2.63617 0.00842 0.00013 0.00016 0.00021 2.63639 R10 2.08010 -0.00700 0.00001 -0.00767 -0.00766 2.07244 R11 2.73067 0.04583 0.00120 0.03322 0.03435 2.76502 R12 2.07931 -0.00284 0.00000 -0.00311 -0.00311 2.07620 R13 2.04755 0.01452 0.00041 0.01285 0.01325 2.06080 R14 2.85357 0.06323 0.00261 0.04312 0.04595 2.89952 R15 2.01955 0.00608 -0.00004 0.00652 0.00648 2.02604 R16 1.94234 0.01712 -0.00127 0.01769 0.01642 1.95876 R17 2.02562 0.00697 0.00006 0.00704 0.00710 2.03272 R18 1.95843 0.01569 -0.00101 0.01577 0.01475 1.97318 R19 3.27372 0.05120 0.00155 0.05563 0.05773 3.33145 R20 3.03406 -0.11552 -0.00194 -0.10336 -0.10530 2.92877 A1 1.99499 0.00671 -0.00166 0.00426 0.00244 1.99743 A2 2.41233 -0.05181 0.00865 -0.06705 -0.05837 2.35396 A3 1.87581 0.04506 -0.00699 0.06265 0.05569 1.93150 A4 2.00905 0.00833 -0.00144 0.00728 0.00562 2.01467 A5 2.40038 -0.04878 0.00846 -0.06386 -0.05532 2.34507 A6 1.87370 0.04042 -0.00702 0.05646 0.04952 1.92322 A7 2.16565 0.00031 0.00155 0.00720 0.00857 2.17422 A8 1.81179 -0.00554 -0.00103 -0.00982 -0.01030 1.80150 A9 1.47468 0.01941 0.00112 0.03313 0.03418 1.50886 A10 1.87239 0.00231 -0.00007 -0.00161 -0.00213 1.87026 A11 1.40291 0.00166 0.00015 0.00991 0.00975 1.41266 A12 2.81784 -0.01931 -0.00058 -0.03587 -0.03631 2.78153 A13 2.08752 -0.01480 -0.00045 -0.02074 -0.02126 2.06625 A14 2.09293 0.00429 0.00024 0.00526 0.00550 2.09842 A15 2.10274 0.01051 0.00021 0.01548 0.01569 2.11843 A16 2.11750 -0.00083 0.00003 -0.00233 -0.00243 2.11506 A17 2.08850 0.00257 -0.00001 0.00467 0.00469 2.09319 A18 2.07719 -0.00173 -0.00002 -0.00233 -0.00231 2.07489 A19 2.19122 -0.00026 0.00196 0.00311 0.00498 2.19620 A20 1.83001 -0.00235 -0.00074 0.00576 0.00480 1.83481 A21 1.42832 0.02983 0.00158 0.04295 0.04491 1.47323 A22 1.85440 0.00413 -0.00037 0.01127 0.01104 1.86544 A23 1.32102 0.00718 0.00007 0.00479 0.00451 1.32552 A24 1.99487 0.01431 -0.00158 0.02328 0.02169 2.01656 A25 2.29842 -0.01703 0.00325 -0.02769 -0.02445 2.27398 A26 1.98988 0.00272 -0.00166 0.00439 0.00272 1.99261 A27 2.00297 0.01577 -0.00146 0.02540 0.02395 2.02691 A28 2.27861 -0.01732 0.00293 -0.02770 -0.02477 2.25384 A29 2.00161 0.00154 -0.00148 0.00230 0.00082 2.00243 A30 1.79987 -0.03732 -0.00085 -0.01979 -0.02046 1.77941 A31 2.22920 0.00304 0.00023 -0.00925 -0.00914 2.22005 A32 2.25351 0.03419 0.00061 0.02861 0.02907 2.28258 A33 2.10995 -0.00365 -0.00037 -0.02482 -0.02500 2.08495 A34 3.25833 0.02749 0.00084 0.04871 0.04971 3.30804 A35 3.29650 0.03828 0.00066 0.06600 0.06629 3.36279 D1 0.00239 -0.00167 0.00004 0.00057 0.00068 0.00306 D2 3.13086 -0.00517 -0.00019 -0.01218 -0.01209 3.11876 D3 -3.12616 0.00305 0.00027 0.01712 0.01707 -3.10909 D4 0.00231 -0.00045 0.00004 0.00436 0.00430 0.00661 D5 0.01827 0.01497 0.00028 0.02779 0.02824 0.04650 D6 2.16578 0.01837 0.00053 0.05254 0.05346 2.21925 D7 -1.13071 -0.01991 -0.00013 -0.01345 -0.01283 -1.14354 D8 -3.13244 0.01102 0.00018 0.01536 0.01506 -3.11738 D9 -0.98492 0.01442 0.00042 0.04012 0.04028 -0.94464 D10 2.00177 -0.02386 -0.00024 -0.02587 -0.02601 1.97576 D11 3.13436 -0.00275 -0.00012 -0.00911 -0.00920 3.12516 D12 -0.00387 -0.00012 -0.00006 -0.00242 -0.00245 -0.00632 D13 0.00523 0.00189 0.00009 0.00692 0.00698 0.01221 D14 -3.13299 0.00452 0.00014 0.01361 0.01372 -3.11927 D15 -0.02593 -0.01353 -0.00041 -0.03317 -0.03403 -0.05996 D16 -2.16196 -0.01170 -0.00047 -0.02669 -0.02728 -2.18924 D17 1.27363 0.00260 0.00009 0.00121 0.00065 1.27429 D18 3.12495 -0.01044 -0.00030 -0.02333 -0.02359 3.10135 D19 0.98892 -0.00861 -0.00036 -0.01685 -0.01684 0.97208 D20 -1.85868 0.00569 0.00020 0.01105 0.01109 -1.84759 D21 -3.13630 0.00109 0.00008 0.00467 0.00474 -3.13156 D22 0.00502 0.00120 0.00008 0.00498 0.00505 0.01006 D23 -0.00716 -0.00234 -0.00012 -0.00761 -0.00772 -0.01488 D24 3.13416 -0.00223 -0.00013 -0.00730 -0.00742 3.12674 D25 0.02993 0.01620 0.00048 0.03873 0.03919 0.06913 D26 -3.11232 0.01380 0.00047 0.02642 0.02690 -3.08541 D27 2.13856 0.01077 0.00013 0.02864 0.02891 2.16747 D28 -1.00369 0.00837 0.00012 0.01633 0.01662 -0.98707 D29 -1.30653 -0.00925 -0.00048 -0.00766 -0.00804 -1.31457 D30 1.83441 -0.01165 -0.00049 -0.01997 -0.02033 1.81408 D31 -1.14105 0.01266 -0.00119 0.01108 0.00916 -1.13188 D32 2.03534 0.01475 -0.00065 0.02285 0.02146 2.05680 D33 1.05753 0.00716 0.00007 0.00693 0.00703 1.06456 D34 -2.04926 0.00925 0.00061 0.01871 0.01932 -2.02994 D35 3.08612 -0.00432 -0.00045 -0.01234 -0.01258 3.07355 D36 -0.02067 -0.00223 0.00008 -0.00056 -0.00028 -0.02096 D37 -0.00816 -0.00280 -0.00013 -0.00927 -0.00922 -0.01737 D38 3.13487 -0.00342 -0.00010 -0.02120 -0.02130 3.11357 D39 3.13410 -0.00038 -0.00012 0.00311 0.00323 3.13732 D40 -0.00606 -0.00101 -0.00009 -0.00882 -0.00886 -0.01492 D41 -0.01647 -0.01334 -0.00026 -0.02479 -0.02509 -0.04156 D42 -2.15343 -0.01394 -0.00036 -0.04737 -0.04790 -2.20133 D43 1.18349 0.03321 0.00081 0.03550 0.03621 1.21971 D44 3.12370 -0.01271 -0.00029 -0.01293 -0.01313 3.11057 D45 0.98674 -0.01332 -0.00039 -0.03550 -0.03594 0.95080 D46 -1.95952 0.03384 0.00079 0.04736 0.04818 -1.91135 D47 1.16564 -0.02260 0.00111 -0.03130 -0.02926 1.13639 D48 -1.10321 -0.00590 -0.00031 -0.01335 -0.01387 -1.11708 D49 0.01372 0.00519 0.00022 0.01278 0.01291 0.02663 D50 3.11984 0.00215 -0.00033 -0.00031 -0.00115 3.11869 Item Value Threshold Converged? Maximum Force 0.187930 0.000450 NO RMS Force 0.034268 0.000300 NO Maximum Displacement 0.379772 0.001800 NO RMS Displacement 0.077060 0.001200 NO Predicted change in Energy=-8.869479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.508568 -1.106062 -0.034708 2 6 0 -4.917087 -1.104143 -0.033936 3 6 0 -4.265448 0.270068 0.001861 4 6 0 -5.009098 1.558807 -0.038650 5 6 0 -6.403661 1.520443 -0.030013 6 6 0 -7.126431 0.248499 -0.004146 7 6 0 -7.493185 -2.097447 -0.028581 8 6 0 -3.939665 -2.101158 -0.033400 9 1 0 -4.464177 2.510249 -0.062022 10 1 0 -6.977854 2.457135 -0.032589 11 1 0 -7.822620 0.262734 -0.843417 12 1 0 -8.505210 -1.743749 -0.015543 13 1 0 -2.918424 -1.763479 -0.023239 14 1 0 -3.597979 0.253994 -0.868877 15 1 0 -7.404523 -3.130179 -0.026645 16 1 0 -4.056621 -3.138718 -0.041542 17 16 0 -4.732939 0.341397 1.540292 18 8 0 -6.489312 0.343375 1.388452 19 8 0 -3.824867 0.451132 2.791435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591482 0.000000 3 C 2.631854 1.521305 0.000000 4 C 3.057769 2.664544 1.488457 0.000000 5 C 2.628603 3.016350 2.477177 1.395117 0.000000 6 C 1.489136 2.590701 2.861070 2.490221 1.463184 7 C 1.397266 2.760972 4.003041 4.420293 3.778385 8 C 2.754901 1.396207 2.393761 3.813012 4.380329 9 H 4.154273 3.642766 2.249885 1.096689 2.177691 10 H 3.593968 4.114543 3.484479 2.164031 1.098679 11 H 2.062606 3.311455 3.656230 3.200525 2.063226 12 H 2.096090 3.644731 4.693755 4.809388 3.882224 13 H 3.649857 2.104635 2.439348 3.925397 4.788639 14 H 3.319204 2.069229 1.097251 2.093578 3.190522 15 H 2.213561 3.208148 4.627773 5.265435 4.757103 16 H 3.184930 2.209062 3.415453 4.793117 5.216944 17 S 2.780039 2.145155 1.609473 2.012812 2.578240 18 O 2.031410 2.567175 2.621751 2.388500 1.845229 19 O 4.196926 3.405077 2.829950 3.261707 3.969153 6 7 8 9 10 6 C 0.000000 7 C 2.374567 0.000000 8 C 3.959448 3.553526 0.000000 9 H 3.493774 5.514242 4.641229 0.000000 10 H 2.213810 4.583644 5.478013 2.514410 0.000000 11 H 1.090530 2.518519 4.617516 4.115949 2.487261 12 H 2.422852 1.072132 4.579549 5.867589 4.469958 13 H 4.664305 4.586938 1.075668 4.544843 5.855991 14 H 3.632873 4.626879 2.522204 2.547940 4.120286 15 H 3.390179 1.036533 3.614440 6.360921 5.603585 16 H 4.571474 3.590875 1.044163 5.663687 6.312468 17 S 2.850040 4.003534 3.011954 2.709900 3.462650 18 O 1.534358 2.995556 3.807638 3.301573 2.593456 19 O 4.330897 5.282453 3.808813 3.576436 4.684068 11 12 13 14 15 11 H 0.000000 12 H 2.275363 0.000000 13 H 5.369298 5.586826 0.000000 14 H 4.224726 5.366570 2.290654 0.000000 15 H 3.514795 1.770262 4.689665 5.162534 0.000000 16 H 5.137667 4.662248 1.785248 3.522121 3.347945 17 S 3.903125 4.582410 3.188666 2.664557 4.652365 18 O 2.601049 3.223528 4.379833 3.669241 3.860790 19 O 5.406448 5.882367 3.694391 3.672632 5.794938 16 17 18 19 16 H 0.000000 17 S 3.882113 0.000000 18 O 4.481946 1.762925 0.000000 19 O 4.578919 1.549838 3.013178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590717 -0.246660 -0.058877 2 6 0 0.397366 -1.122519 0.525588 3 6 0 -0.779893 -0.335066 1.080880 4 6 0 -0.836131 1.149642 1.170229 5 6 0 0.223378 1.886618 0.640458 6 6 0 1.376313 1.224294 0.029741 7 6 0 2.811149 -0.530758 -0.677091 8 6 0 0.153424 -2.493144 0.631758 9 1 0 -1.699958 1.642680 1.632228 10 1 0 0.195751 2.984579 0.668977 11 1 0 2.265176 1.611893 0.528686 12 1 0 3.390101 0.322412 -0.971001 13 1 0 -0.781469 -2.774412 1.083339 14 1 0 -0.883567 -0.724911 2.101287 15 1 0 3.249787 -1.441145 -0.907725 16 1 0 0.752937 -3.294288 0.333381 17 16 0 -1.150913 -0.002925 -0.449620 18 8 0 0.231424 0.965637 -0.958479 19 8 0 -2.442935 -0.399945 -1.207942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5368962 1.1446555 0.8984864 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 354.2199016802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998131 0.001389 -0.011855 -0.059941 Ang= 7.01 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) = 0.286679201491 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0083 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 0.017337151 -0.073113250 -0.031061909 2 6 -0.025342653 -0.075041935 -0.029773391 3 6 0.014703114 -0.006521735 -0.108041383 4 6 -0.013683816 0.043153434 -0.024750467 5 6 0.023347459 0.022132343 -0.016418200 6 6 0.050965063 -0.005590863 -0.021410653 7 6 0.059106221 0.053184356 -0.002250740 8 6 -0.056327120 0.053150755 -0.000606814 9 1 -0.000747092 -0.008369395 -0.005659893 10 1 -0.000486157 -0.004195319 0.005169051 11 1 -0.043004293 0.002987779 0.025883833 12 1 -0.008333887 -0.004197052 0.000140808 13 1 0.008153576 -0.005112654 -0.000479147 14 1 0.025608543 0.006742866 0.009742401 15 1 0.008492591 -0.014814675 0.002461163 16 1 -0.008095855 -0.012952090 0.000285967 17 16 0.065760087 0.005025340 0.248091546 18 8 -0.071469953 0.023458194 0.028906219 19 8 -0.045982980 0.000073902 -0.080228391 ------------------------------------------------------------------- Cartesian Forces: Max 0.248091546 RMS 0.047794903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146048708 RMS 0.025531242 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.33D-02 DEPred=-8.87D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0068D+00 Trust test= 1.05D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.593 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15344852 RMS(Int)= 0.00714243 Iteration 2 RMS(Cart)= 0.00876392 RMS(Int)= 0.00147397 Iteration 3 RMS(Cart)= 0.00004393 RMS(Int)= 0.00147366 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00747 -0.06810 -0.16405 0.00000 -0.16666 2.84081 R2 2.81406 0.03988 0.09172 0.00000 0.09072 2.90478 R3 2.64045 -0.06601 -0.20018 0.00000 -0.20018 2.44027 R4 2.87485 0.04229 0.10417 0.00000 0.10294 2.97779 R5 2.63845 -0.06445 -0.19418 0.00000 -0.19418 2.44427 R6 2.81278 0.03040 0.07762 0.00000 0.07769 2.89046 R7 2.07350 0.00775 0.02661 0.00000 0.02661 2.10012 R8 3.04146 0.14605 0.17347 0.00000 0.17423 3.21569 R9 2.63639 -0.00668 0.00043 0.00000 0.00014 2.63653 R10 2.07244 -0.00751 -0.01531 0.00000 -0.01531 2.05713 R11 2.76502 0.02793 0.06869 0.00000 0.06838 2.83340 R12 2.07620 -0.00333 -0.00621 0.00000 -0.00621 2.06999 R13 2.06080 0.00757 0.02651 0.00000 0.02651 2.08731 R14 2.89952 0.03332 0.09190 0.00000 0.09295 2.99246 R15 2.02604 0.00648 0.01297 0.00000 0.01297 2.03900 R16 1.95876 0.01549 0.03284 0.00000 0.03284 1.99161 R17 2.03272 0.00613 0.01419 0.00000 0.01419 2.04691 R18 1.97318 0.01377 0.02951 0.00000 0.02951 2.00269 R19 3.33145 0.04071 0.11545 0.00000 0.11832 3.44976 R20 2.92877 -0.09170 -0.21059 0.00000 -0.21059 2.71818 A1 1.99743 0.00569 0.00487 0.00000 0.00359 2.00102 A2 2.35396 -0.04048 -0.11674 0.00000 -0.11629 2.23768 A3 1.93150 0.03468 0.11138 0.00000 0.11158 2.04307 A4 2.01467 0.00703 0.01125 0.00000 0.00986 2.02453 A5 2.34507 -0.03835 -0.11064 0.00000 -0.11010 2.23497 A6 1.92322 0.03125 0.09904 0.00000 0.09949 2.02271 A7 2.17422 -0.00132 0.01713 0.00000 0.01601 2.19023 A8 1.80150 -0.00135 -0.02060 0.00000 -0.01755 1.78395 A9 1.50886 0.01349 0.06837 0.00000 0.06779 1.57665 A10 1.87026 0.00041 -0.00427 0.00000 -0.00682 1.86344 A11 1.41266 0.00359 0.01951 0.00000 0.01787 1.43053 A12 2.78153 -0.01716 -0.07261 0.00000 -0.07165 2.70989 A13 2.06625 -0.00905 -0.04253 0.00000 -0.04285 2.02340 A14 2.09842 0.00099 0.01100 0.00000 0.01099 2.10941 A15 2.11843 0.00802 0.03138 0.00000 0.03129 2.14972 A16 2.11506 -0.00033 -0.00487 0.00000 -0.00548 2.10958 A17 2.09319 0.00294 0.00939 0.00000 0.00950 2.10269 A18 2.07489 -0.00262 -0.00461 0.00000 -0.00451 2.07038 A19 2.19620 -0.00329 0.00996 0.00000 0.00946 2.20566 A20 1.83481 -0.00011 0.00960 0.00000 0.00836 1.84317 A21 1.47323 0.02366 0.08981 0.00000 0.09177 1.56500 A22 1.86544 0.00421 0.02207 0.00000 0.02271 1.88814 A23 1.32552 0.00894 0.00901 0.00000 0.00691 1.33244 A24 2.01656 0.01375 0.04338 0.00000 0.04334 2.05991 A25 2.27398 -0.01392 -0.04889 0.00000 -0.04893 2.22505 A26 1.99261 0.00015 0.00545 0.00000 0.00541 1.99802 A27 2.02691 0.01439 0.04789 0.00000 0.04789 2.07481 A28 2.25384 -0.01370 -0.04954 0.00000 -0.04954 2.20430 A29 2.00243 -0.00069 0.00165 0.00000 0.00165 2.00408 A30 1.77941 -0.03103 -0.04093 0.00000 -0.03990 1.73951 A31 2.22005 0.00089 -0.01829 0.00000 -0.01889 2.20116 A32 2.28258 0.02995 0.05813 0.00000 0.05710 2.33968 A33 2.08495 -0.00265 -0.05001 0.00000 -0.04880 2.03614 A34 3.30804 0.02355 0.09941 0.00000 0.10013 3.40817 A35 3.36279 0.03562 0.13258 0.00000 0.13042 3.49320 D1 0.00306 -0.00166 0.00135 0.00000 0.00173 0.00479 D2 3.11876 -0.00499 -0.02419 0.00000 -0.02217 3.09660 D3 -3.10909 0.00266 0.03413 0.00000 0.03177 -3.07733 D4 0.00661 -0.00067 0.00859 0.00000 0.00788 0.01448 D5 0.04650 0.01486 0.05648 0.00000 0.05742 0.10392 D6 2.21925 0.01827 0.10693 0.00000 0.10918 2.32843 D7 -1.14354 -0.01735 -0.02565 0.00000 -0.02124 -1.16478 D8 -3.11738 0.01040 0.03011 0.00000 0.02724 -3.09014 D9 -0.94464 0.01381 0.08056 0.00000 0.07900 -0.86564 D10 1.97576 -0.02181 -0.05202 0.00000 -0.05142 1.92434 D11 3.12516 -0.00231 -0.01839 0.00000 -0.01825 3.10691 D12 -0.00632 -0.00041 -0.00491 0.00000 -0.00476 -0.01108 D13 0.01221 0.00219 0.01396 0.00000 0.01382 0.02602 D14 -3.11927 0.00409 0.02744 0.00000 0.02730 -3.09197 D15 -0.05996 -0.01310 -0.06806 0.00000 -0.07071 -0.13067 D16 -2.18924 -0.01144 -0.05456 0.00000 -0.05540 -2.24463 D17 1.27429 0.00140 0.00130 0.00000 -0.00249 1.27180 D18 3.10135 -0.00959 -0.04718 0.00000 -0.04687 3.05449 D19 0.97208 -0.00794 -0.03368 0.00000 -0.03155 0.94053 D20 -1.84759 0.00490 0.02218 0.00000 0.02136 -1.82623 D21 -3.13156 0.00124 0.00948 0.00000 0.00943 -3.12213 D22 0.01006 0.00137 0.01009 0.00000 0.01004 0.02010 D23 -0.01488 -0.00217 -0.01545 0.00000 -0.01540 -0.03028 D24 3.12674 -0.00204 -0.01484 0.00000 -0.01479 3.11196 D25 0.06913 0.01498 0.07838 0.00000 0.07828 0.14741 D26 -3.08541 0.01145 0.05381 0.00000 0.05386 -3.03156 D27 2.16747 0.01244 0.05781 0.00000 0.05846 2.22592 D28 -0.98707 0.00891 0.03323 0.00000 0.03403 -0.95304 D29 -1.31457 -0.00488 -0.01608 0.00000 -0.01527 -1.32984 D30 1.81408 -0.00841 -0.04066 0.00000 -0.03970 1.77438 D31 -1.13188 0.00854 0.01833 0.00000 0.01417 -1.11772 D32 2.05680 0.01150 0.04292 0.00000 0.03849 2.09529 D33 1.06456 0.00323 0.01406 0.00000 0.01403 1.07859 D34 -2.02994 0.00619 0.03865 0.00000 0.03835 -1.99159 D35 3.07355 -0.00359 -0.02516 0.00000 -0.02373 3.04982 D36 -0.02096 -0.00063 -0.00057 0.00000 0.00060 -0.02036 D37 -0.01737 -0.00181 -0.01843 0.00000 -0.01736 -0.03473 D38 3.11357 -0.00398 -0.04260 0.00000 -0.04260 3.07097 D39 3.13732 0.00182 0.00645 0.00000 0.00787 -3.13799 D40 -0.01492 -0.00035 -0.01771 0.00000 -0.01737 -0.03229 D41 -0.04156 -0.01347 -0.05018 0.00000 -0.05034 -0.09190 D42 -2.20133 -0.01502 -0.09580 0.00000 -0.09689 -2.29823 D43 1.21971 0.02709 0.07243 0.00000 0.07171 1.29142 D44 3.11057 -0.01135 -0.02625 0.00000 -0.02564 3.08493 D45 0.95080 -0.01291 -0.07188 0.00000 -0.07220 0.87860 D46 -1.91135 0.02920 0.09635 0.00000 0.09641 -1.81494 D47 1.13639 -0.01804 -0.05851 0.00000 -0.05309 1.08329 D48 -1.11708 -0.00202 -0.02773 0.00000 -0.02868 -1.14576 D49 0.02663 0.00455 0.02583 0.00000 0.02532 0.05196 D50 3.11869 0.00019 -0.00230 0.00000 -0.00542 3.11326 Item Value Threshold Converged? Maximum Force 0.146049 0.000450 NO RMS Force 0.025531 0.000300 NO Maximum Displacement 0.751625 0.001800 NO RMS Displacement 0.151795 0.001200 NO Predicted change in Energy=-1.074065D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.467143 -1.124341 -0.067911 2 6 0 -4.963867 -1.125970 -0.061673 3 6 0 -4.271988 0.287104 0.025524 4 6 0 -4.990769 1.634570 -0.059706 5 6 0 -6.384976 1.584410 -0.044436 6 6 0 -7.107040 0.271325 0.005936 7 6 0 -7.266995 -2.138136 -0.066467 8 6 0 -4.167644 -2.145287 -0.068340 9 1 0 -4.428632 2.566199 -0.092650 10 1 0 -6.974036 2.507886 -0.035256 11 1 0 -7.892197 0.279708 -0.770920 12 1 0 -8.328451 -1.946380 -0.038738 13 1 0 -3.098376 -1.974004 -0.043757 14 1 0 -3.556260 0.251242 -0.823894 15 1 0 -7.007728 -3.159654 -0.069866 16 1 0 -4.454364 -3.165148 -0.096686 17 16 0 -4.724793 0.419030 1.660530 18 8 0 -6.540688 0.443165 1.474719 19 8 0 -3.831721 0.567181 2.778322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503289 0.000000 3 C 2.611438 1.575779 0.000000 4 C 3.129111 2.760672 1.529567 0.000000 5 C 2.710098 3.060393 2.480446 1.395193 0.000000 6 C 1.537142 2.559335 2.835164 2.518204 1.499369 7 C 1.291335 2.515730 3.854908 4.406196 3.825675 8 C 2.515954 1.293454 2.436436 3.868453 4.339098 9 H 4.216186 3.730891 2.287526 1.088584 2.189410 10 H 3.667571 4.152877 3.498089 2.167171 1.095392 11 H 2.120461 3.324767 3.706790 3.280208 2.121731 12 H 2.034961 3.463239 4.631142 4.895280 4.030335 13 H 3.474349 2.049278 2.548485 4.074704 4.843971 14 H 3.307110 2.111646 1.111334 2.134337 3.222813 15 H 2.105881 2.883280 4.401535 5.201232 4.784831 16 H 2.866531 2.102158 3.459226 4.829741 5.127211 17 S 2.899187 2.325976 1.701670 2.123085 2.649759 18 O 2.200498 2.703525 2.696576 2.485187 1.906441 19 O 4.231753 3.494866 2.801817 3.246092 3.939775 6 7 8 9 10 6 C 0.000000 7 C 2.415849 0.000000 8 C 3.805993 3.099360 0.000000 9 H 3.528461 5.494339 4.718771 0.000000 10 H 2.240891 4.655353 5.434054 2.546719 0.000000 11 H 1.104557 2.594822 4.499613 4.205280 2.519722 12 H 2.532203 1.078994 4.165664 5.964467 4.655635 13 H 4.594928 4.171911 1.083179 4.731323 5.925213 14 H 3.646513 4.477987 2.586117 2.579685 4.170801 15 H 3.433252 1.053912 3.015795 6.279940 5.667745 16 H 4.342415 2.994422 1.059778 5.731407 6.207724 17 S 2.904238 3.998050 3.142471 2.787775 3.506865 18 O 1.583543 3.092877 3.835681 3.380045 2.594396 19 O 4.301322 5.216576 3.946367 3.548923 4.642919 11 12 13 14 15 11 H 0.000000 12 H 2.383668 0.000000 13 H 5.346841 5.230151 0.000000 14 H 4.336354 5.312233 2.402081 0.000000 15 H 3.619803 1.793687 4.085276 4.910743 0.000000 16 H 4.913280 4.061687 1.805639 3.606542 2.553510 17 S 3.995473 4.633468 3.358041 2.750633 4.583998 18 O 2.626060 3.346129 4.471911 3.771905 3.947680 19 O 5.400669 5.871490 3.867758 3.626522 5.664671 16 17 18 19 16 H 0.000000 17 S 4.000909 0.000000 18 O 4.454435 1.825536 0.000000 19 O 4.752225 1.438397 3.008864 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635000 0.051435 -0.082827 2 6 0 0.745840 -0.993077 0.532209 3 6 0 -0.625798 -0.478007 1.112202 4 6 0 -1.040058 0.988595 1.242743 5 6 0 -0.191713 1.918158 0.640425 6 6 0 1.067102 1.479344 -0.045822 7 6 0 2.767748 -0.114962 -0.680103 8 6 0 0.944018 -2.269470 0.599794 9 1 0 -1.963924 1.265047 1.747779 10 1 0 -0.450835 2.982420 0.631100 11 1 0 1.894427 2.119044 0.309656 12 1 0 3.255960 0.754428 -1.092459 13 1 0 0.189495 -2.892099 1.064879 14 1 0 -0.620953 -0.902423 2.139290 15 1 0 3.282729 -1.020876 -0.837726 16 1 0 1.792031 -2.792658 0.238853 17 16 0 -1.222025 -0.257805 -0.466312 18 8 0 -0.077651 1.040150 -1.047949 19 8 0 -2.377268 -0.900162 -1.033565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5373227 1.1262287 0.8876534 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 353.0021627577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993693 0.008476 -0.022955 -0.109430 Ang= 12.88 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) = 0.189683670347 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0055 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 0.058329395 0.062579163 -0.018683346 2 6 -0.054393782 0.064000526 -0.015383897 3 6 -0.016356867 -0.006531730 -0.065738063 4 6 -0.026784286 -0.001794316 -0.020980817 5 6 0.033720865 0.001949130 -0.020856981 6 6 0.069037900 -0.000547325 0.011472799 7 6 -0.037212295 -0.037773422 -0.000808713 8 6 0.036148894 -0.035657887 -0.000731708 9 1 -0.000408893 -0.008962409 -0.004201735 10 1 -0.000908399 -0.005637594 0.002279115 11 1 -0.027984069 0.002657548 0.035202514 12 1 -0.009355619 -0.007544348 -0.000314429 13 1 0.006745590 -0.007826060 -0.000455591 14 1 0.016010697 0.005216898 0.020897659 15 1 0.003726566 -0.012895622 0.001147593 16 1 -0.002827487 -0.011186243 -0.000228779 17 16 0.013557501 -0.004570684 0.113430424 18 8 -0.054795453 0.002171136 -0.014509672 19 8 -0.006250259 0.002353241 -0.021536373 ------------------------------------------------------------------- Cartesian Forces: Max 0.113430424 RMS 0.030454363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077536307 RMS 0.015821108 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01328 0.01328 0.01328 0.01746 Eigenvalues --- 0.01898 0.02075 0.02079 0.02127 0.02330 Eigenvalues --- 0.02788 0.03879 0.04247 0.04642 0.06078 Eigenvalues --- 0.06505 0.08943 0.13167 0.14152 0.15613 Eigenvalues --- 0.15822 0.15985 0.15993 0.16001 0.16001 Eigenvalues --- 0.17450 0.19310 0.19742 0.21855 0.24351 Eigenvalues --- 0.24935 0.28482 0.33566 0.33655 0.34692 Eigenvalues --- 0.35476 0.37167 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.37311 0.37479 0.39849 0.40281 Eigenvalues --- 0.44036 0.44866 0.45884 0.51063 0.60421 Eigenvalues --- 0.77499 RFO step: Lambda=-8.00266942D-02 EMin= 1.32601321D-02 Quartic linear search produced a step of 0.16516. Iteration 1 RMS(Cart)= 0.09666433 RMS(Int)= 0.00540153 Iteration 2 RMS(Cart)= 0.00647580 RMS(Int)= 0.00114162 Iteration 3 RMS(Cart)= 0.00002939 RMS(Int)= 0.00114119 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 -0.02178 -0.02752 -0.06257 -0.09039 2.75041 R2 2.90478 -0.00540 0.01498 -0.00136 0.01365 2.91842 R3 2.44027 0.07224 -0.03306 0.14955 0.11649 2.55676 R4 2.97779 -0.01100 0.01700 -0.01040 0.00632 2.98411 R5 2.44427 0.06775 -0.03207 0.13995 0.10788 2.55216 R6 2.89046 -0.00797 0.01283 -0.01082 0.00179 2.89225 R7 2.10012 -0.00583 0.00440 -0.01041 -0.00601 2.09411 R8 3.21569 0.07754 0.02877 0.09871 0.12721 3.34290 R9 2.63653 -0.03012 0.00002 -0.06202 -0.06143 2.57510 R10 2.05713 -0.00775 -0.00253 -0.01973 -0.02226 2.03487 R11 2.83340 -0.00292 0.01129 -0.00201 0.01002 2.84342 R12 2.06999 -0.00425 -0.00103 -0.01071 -0.01173 2.05826 R13 2.08731 -0.00485 0.00438 -0.00864 -0.00426 2.08305 R14 2.99246 -0.01392 0.01535 -0.03237 -0.01691 2.97555 R15 2.03900 0.00785 0.00214 0.01830 0.02044 2.05945 R16 1.99161 0.01341 0.00542 0.03291 0.03833 2.02994 R17 2.04691 0.00541 0.00234 0.01301 0.01536 2.06227 R18 2.00269 0.01154 0.00487 0.02859 0.03346 2.03615 R19 3.44976 0.01871 0.01954 0.06298 0.08231 3.53207 R20 2.71818 -0.02037 -0.03478 -0.05900 -0.09378 2.62439 A1 2.00102 0.00099 0.00059 -0.00005 -0.00055 2.00046 A2 2.23768 -0.01334 -0.01921 -0.04886 -0.06791 2.16977 A3 2.04307 0.01215 0.01843 0.04643 0.06444 2.10751 A4 2.02453 0.00116 0.00163 -0.00053 -0.00015 2.02438 A5 2.23497 -0.01220 -0.01818 -0.04316 -0.06108 2.17389 A6 2.02271 0.01091 0.01643 0.04193 0.05837 2.08108 A7 2.19023 -0.00336 0.00264 -0.00758 -0.00863 2.18160 A8 1.78395 0.00512 -0.00290 0.01878 0.01697 1.80092 A9 1.57665 0.00149 0.01120 0.02992 0.04154 1.61819 A10 1.86344 -0.00231 -0.00113 -0.01970 -0.02016 1.84328 A11 1.43053 0.00796 0.00295 0.05523 0.05864 1.48917 A12 2.70989 -0.01237 -0.01183 -0.08946 -0.10152 2.60836 A13 2.02340 0.00263 -0.00708 -0.00228 -0.01113 2.01228 A14 2.10941 -0.00544 0.00182 -0.01734 -0.01545 2.09396 A15 2.14972 0.00261 0.00517 0.01763 0.02266 2.17238 A16 2.10958 0.00215 -0.00091 0.00159 -0.00018 2.10940 A17 2.10269 0.00278 0.00157 0.01460 0.01562 2.11831 A18 2.07038 -0.00509 -0.00075 -0.01805 -0.01929 2.05108 A19 2.20566 -0.00604 0.00156 -0.01227 -0.01434 2.19132 A20 1.84317 0.00380 0.00138 0.03880 0.03944 1.88261 A21 1.56500 0.01118 0.01516 0.06369 0.08151 1.64651 A22 1.88814 0.00274 0.00375 0.02995 0.03509 1.92323 A23 1.33244 0.01358 0.00114 0.06169 0.06408 1.39651 A24 2.05991 0.01265 0.00716 0.05476 0.06191 2.12181 A25 2.22505 -0.00676 -0.00808 -0.03061 -0.03870 2.18635 A26 1.99802 -0.00589 0.00089 -0.02420 -0.02332 1.97470 A27 2.07481 0.01181 0.00791 0.05131 0.05922 2.13403 A28 2.20430 -0.00560 -0.00818 -0.02579 -0.03397 2.17033 A29 2.00408 -0.00621 0.00027 -0.02553 -0.02526 1.97882 A30 1.73951 -0.01929 -0.00659 -0.01363 -0.02110 1.71841 A31 2.20116 -0.00185 -0.00312 -0.03164 -0.03448 2.16668 A32 2.33968 0.02066 0.00943 0.04251 0.05156 2.39125 A33 2.03614 0.00102 -0.00806 -0.03768 -0.04570 1.99045 A34 3.40817 0.01497 0.01654 0.10249 0.12095 3.52912 A35 3.49320 0.03026 0.02154 0.20943 0.23069 3.72389 D1 0.00479 -0.00135 0.00028 0.00098 0.00132 0.00611 D2 3.09660 -0.00445 -0.00366 -0.04271 -0.04390 3.05269 D3 -3.07733 0.00214 0.00525 0.05121 0.05340 -3.02392 D4 0.01448 -0.00096 0.00130 0.00751 0.00817 0.02266 D5 0.10392 0.01358 0.00948 0.10083 0.11022 0.21415 D6 2.32843 0.01660 0.01803 0.18013 0.19903 2.52746 D7 -1.16478 -0.01366 -0.00351 -0.02930 -0.03166 -1.19643 D8 -3.09014 0.00962 0.00450 0.05327 0.05550 -3.03464 D9 -0.86564 0.01265 0.01305 0.13256 0.14431 -0.72133 D10 1.92434 -0.01761 -0.00849 -0.07687 -0.08638 1.83797 D11 3.10691 -0.00154 -0.00301 -0.02152 -0.02419 3.08272 D12 -0.01108 -0.00106 -0.00079 -0.01814 -0.01859 -0.02968 D13 0.02602 0.00237 0.00228 0.03119 0.03314 0.05916 D14 -3.09197 0.00284 0.00451 0.03457 0.03874 -3.05323 D15 -0.13067 -0.01142 -0.01168 -0.11050 -0.12305 -0.25372 D16 -2.24463 -0.01081 -0.00915 -0.09573 -0.10514 -2.34978 D17 1.27180 -0.00014 -0.00041 -0.01989 -0.02120 1.25059 D18 3.05449 -0.00806 -0.00774 -0.06991 -0.07696 2.97753 D19 0.94053 -0.00745 -0.00521 -0.05514 -0.05906 0.88147 D20 -1.82623 0.00322 0.00353 0.02070 0.02489 -1.80134 D21 -3.12213 0.00129 0.00156 0.01849 0.01973 -3.10240 D22 0.02010 0.00160 0.00166 0.02178 0.02311 0.04322 D23 -0.03028 -0.00204 -0.00254 -0.02619 -0.02841 -0.05869 D24 3.11196 -0.00173 -0.00244 -0.02290 -0.02503 3.08693 D25 0.14741 0.01246 0.01293 0.11859 0.13148 0.27889 D26 -3.03156 0.00686 0.00889 0.06138 0.07088 -2.96068 D27 2.22592 0.01504 0.00965 0.12053 0.12984 2.35576 D28 -0.95304 0.00945 0.00562 0.06332 0.06923 -0.88381 D29 -1.32984 0.00410 -0.00252 0.03945 0.03718 -1.29266 D30 1.77438 -0.00150 -0.00656 -0.01776 -0.02343 1.75095 D31 -1.11772 -0.00096 0.00234 -0.00236 -0.00123 -1.11895 D32 2.09529 0.00425 0.00636 0.03008 0.03402 2.12931 D33 1.07859 -0.00537 0.00232 -0.02037 -0.01755 1.06104 D34 -1.99159 -0.00016 0.00633 0.01207 0.01770 -1.97389 D35 3.04982 -0.00236 -0.00392 -0.01140 -0.01451 3.03531 D36 -0.02036 0.00285 0.00010 0.02104 0.02074 0.00038 D37 -0.03473 0.00002 -0.00287 -0.01395 -0.01630 -0.05103 D38 3.07097 -0.00532 -0.00704 -0.07584 -0.08359 2.98738 D39 -3.13799 0.00595 0.00130 0.04556 0.04833 -3.08966 D40 -0.03229 0.00061 -0.00287 -0.01633 -0.01896 -0.05125 D41 -0.09190 -0.01346 -0.00831 -0.09794 -0.10603 -0.19793 D42 -2.29823 -0.01682 -0.01600 -0.18164 -0.19750 -2.49573 D43 1.29142 0.01423 0.01184 0.03877 0.05001 1.34143 D44 3.08493 -0.00837 -0.00423 -0.03782 -0.04194 3.04299 D45 0.87860 -0.01174 -0.01192 -0.12153 -0.13341 0.74519 D46 -1.81494 0.01931 0.01592 0.09888 0.11410 -1.70084 D47 1.08329 -0.00644 -0.00877 -0.03148 -0.03644 1.04685 D48 -1.14576 0.00602 -0.00474 0.01326 0.00463 -1.14113 D49 0.05196 0.00319 0.00418 0.01842 0.02227 0.07423 D50 3.11326 -0.00439 -0.00090 -0.02324 -0.02702 3.08624 Item Value Threshold Converged? Maximum Force 0.077536 0.000450 NO RMS Force 0.015821 0.000300 NO Maximum Displacement 0.363035 0.001800 NO RMS Displacement 0.098550 0.001200 NO Predicted change in Energy=-6.077258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.437254 -1.080495 -0.106765 2 6 0 -4.981829 -1.086280 -0.099372 3 6 0 -4.285039 0.322531 0.053482 4 6 0 -4.985075 1.671932 -0.124101 5 6 0 -6.346841 1.629336 -0.097807 6 6 0 -7.075726 0.319126 0.029144 7 6 0 -7.204551 -2.194815 -0.096938 8 6 0 -4.220186 -2.201542 -0.107041 9 1 0 -4.404405 2.577750 -0.166875 10 1 0 -6.942225 2.541014 -0.071712 11 1 0 -7.992958 0.333198 -0.582051 12 1 0 -8.291826 -2.138490 -0.048460 13 1 0 -3.130370 -2.163164 -0.064904 14 1 0 -3.489088 0.295788 -0.717069 15 1 0 -6.834152 -3.203063 -0.108717 16 1 0 -4.611032 -3.204352 -0.157881 17 16 0 -4.756326 0.465227 1.752554 18 8 0 -6.610152 0.518151 1.520109 19 8 0 -3.858634 0.631048 2.799137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455456 0.000000 3 C 2.574139 1.579122 0.000000 4 C 3.112071 2.758325 1.530513 0.000000 5 C 2.711354 3.039380 2.445742 1.362686 0.000000 6 C 1.544363 2.525091 2.790795 2.494873 1.504673 7 C 1.352979 2.483818 3.857876 4.458537 3.919159 8 C 2.484379 1.350543 2.530003 3.948309 4.381595 9 H 4.185552 3.709864 2.269101 1.076806 2.162711 10 H 3.656713 4.123248 3.463810 2.142075 1.089183 11 H 2.155142 3.363747 3.762004 3.324047 2.150388 12 H 2.135928 3.473589 4.703335 5.045755 4.240509 13 H 3.479858 2.142141 2.743347 4.260446 4.972909 14 H 3.310334 2.126015 1.108153 2.117395 3.213812 15 H 2.159358 2.812820 4.353630 5.213915 4.856920 16 H 2.801512 2.151080 3.548217 4.890726 5.136262 17 S 2.944800 2.426449 1.768989 2.242833 2.703465 18 O 2.287418 2.801491 2.755977 2.583702 1.980333 19 O 4.245342 3.551356 2.795644 3.301155 3.947155 6 7 8 9 10 6 C 0.000000 7 C 2.520396 0.000000 8 C 3.811354 2.984390 0.000000 9 H 3.503678 5.533813 4.783215 0.000000 10 H 2.228178 4.743156 5.468325 2.539870 0.000000 11 H 1.102303 2.692168 4.569939 4.253010 2.497786 12 H 2.743137 1.089812 4.072550 6.113018 4.870289 13 H 4.662236 4.074430 1.091305 4.910175 6.054715 14 H 3.663516 4.515788 2.672694 2.519498 4.169135 15 H 3.533154 1.074197 2.799262 6.270953 5.745213 16 H 4.304020 2.783742 1.077485 5.785800 6.200896 17 S 2.893286 4.060820 3.295027 2.875902 3.523491 18 O 1.574594 3.213773 3.969418 3.457338 2.595408 19 O 4.256740 5.250516 4.074329 3.589532 4.625827 11 12 13 14 15 11 H 0.000000 12 H 2.546229 0.000000 13 H 5.490357 5.161542 0.000000 14 H 4.506049 5.425776 2.569132 0.000000 15 H 3.751269 1.806035 3.847247 4.878679 0.000000 16 H 4.912392 3.833573 1.812479 3.717853 2.223664 17 S 3.992943 4.745815 3.585433 2.780943 4.608475 18 O 2.522982 3.513713 4.670181 3.846486 4.068253 19 O 5.349184 5.952507 4.067029 3.551432 5.657714 16 17 18 19 16 H 0.000000 17 S 4.139648 0.000000 18 O 4.546334 1.869091 0.000000 19 O 4.901056 1.388770 3.036364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609891 0.209159 -0.063368 2 6 0 0.875223 -0.880515 0.562113 3 6 0 -0.558582 -0.519686 1.116759 4 6 0 -1.084805 0.901459 1.331020 5 6 0 -0.379088 1.884324 0.704242 6 6 0 0.865372 1.562134 -0.077777 7 6 0 2.790102 0.062077 -0.708364 8 6 0 1.292173 -2.164603 0.597273 9 1 0 -2.005649 1.059167 1.866451 10 1 0 -0.743245 2.910267 0.670330 11 1 0 1.613567 2.361233 0.051514 12 1 0 3.275668 0.900181 -1.207860 13 1 0 0.693837 -2.959433 1.045812 14 1 0 -0.569745 -0.995853 2.117331 15 1 0 3.330107 -0.860843 -0.810882 16 1 0 2.231695 -2.509898 0.198469 17 16 0 -1.242415 -0.372597 -0.508067 18 8 0 -0.231628 1.083529 -1.100945 19 8 0 -2.319535 -1.117198 -0.970740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4993566 1.0880483 0.8698956 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 350.3847485913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.001073 -0.009575 -0.049178 Ang= 5.74 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) = 0.129538090025 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.0038 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 -0.020647811 0.002804805 -0.010149590 2 6 0.023234805 0.013025592 -0.005950551 3 6 -0.021454870 -0.010519223 -0.046928805 4 6 -0.016352989 -0.017553692 -0.018296024 5 6 0.016407934 0.005766231 -0.031634102 6 6 0.055295487 -0.004074738 0.031090715 7 6 0.001761144 0.022031809 -0.000649730 8 6 0.000138619 0.018510667 -0.000621068 9 1 0.002972833 -0.002855734 -0.003481677 10 1 -0.002948887 -0.002598855 -0.001525889 11 1 -0.014757854 0.001775653 0.032350649 12 1 0.003976712 -0.000966702 -0.000924994 13 1 -0.005109928 -0.001091872 -0.000675906 14 1 0.014236051 0.001801943 0.021931278 15 1 0.002092633 -0.000089943 0.000084617 16 1 -0.000989417 0.000415059 -0.000293718 17 16 -0.032288086 -0.018517789 0.046495281 18 8 -0.025139625 -0.015297014 -0.022309192 19 8 0.019573249 0.007433802 0.011488707 ------------------------------------------------------------------- Cartesian Forces: Max 0.055295487 RMS 0.018100744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050004246 RMS 0.010685828 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.01D-02 DEPred=-6.08D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 8.4853D-01 2.0870D+00 Trust test= 9.90D-01 RLast= 6.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01328 0.01328 0.01328 0.01787 Eigenvalues --- 0.01949 0.02002 0.02090 0.02128 0.02203 Eigenvalues --- 0.02567 0.03791 0.03883 0.04707 0.06080 Eigenvalues --- 0.06861 0.09009 0.12348 0.14346 0.15305 Eigenvalues --- 0.15877 0.15907 0.16000 0.16001 0.16137 Eigenvalues --- 0.17877 0.19501 0.20244 0.21823 0.23810 Eigenvalues --- 0.24757 0.29363 0.33626 0.33655 0.34769 Eigenvalues --- 0.36941 0.37227 0.37230 0.37230 0.37264 Eigenvalues --- 0.37279 0.37354 0.38349 0.39912 0.41346 Eigenvalues --- 0.43678 0.44749 0.46204 0.51404 0.67960 Eigenvalues --- 0.81204 RFO step: Lambda=-6.98231448D-02 EMin= 1.32614677D-02 Quartic linear search produced a step of 0.74251. Iteration 1 RMS(Cart)= 0.09940576 RMS(Int)= 0.02123302 Iteration 2 RMS(Cart)= 0.01859867 RMS(Int)= 0.00436629 Iteration 3 RMS(Cart)= 0.00073038 RMS(Int)= 0.00430600 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00430600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75041 0.00297 -0.06712 0.02715 -0.04027 2.71014 R2 2.91842 -0.02348 0.01013 -0.04271 -0.03427 2.88415 R3 2.55676 -0.02173 0.08650 -0.08280 0.00369 2.56045 R4 2.98411 -0.03424 0.00469 -0.06658 -0.06046 2.92365 R5 2.55216 -0.01808 0.08011 -0.07126 0.00885 2.56101 R6 2.89225 -0.01138 0.00133 -0.02269 -0.02208 2.87017 R7 2.09411 -0.00507 -0.00446 -0.01172 -0.01619 2.07792 R8 3.34290 0.05000 0.09446 0.07580 0.16773 3.51064 R9 2.57510 -0.01802 -0.04561 -0.04022 -0.08048 2.49463 R10 2.03487 -0.00066 -0.01653 -0.00035 -0.01687 2.01799 R11 2.84342 -0.00267 0.00744 -0.00291 0.01011 2.85353 R12 2.05826 -0.00060 -0.00871 -0.00092 -0.00963 2.04862 R13 2.08305 -0.00563 -0.00316 -0.01394 -0.01710 2.06595 R14 2.97555 -0.02314 -0.01256 -0.06766 -0.08047 2.89508 R15 2.05945 -0.00406 0.01518 -0.01340 0.00178 2.06123 R16 2.02994 0.00081 0.02846 -0.00299 0.02548 2.05541 R17 2.06227 -0.00517 0.01140 -0.01585 -0.00444 2.05782 R18 2.03615 -0.00001 0.02485 -0.00446 0.02038 2.05654 R19 3.53207 -0.00010 0.06111 -0.00213 0.05450 3.58657 R20 2.62439 0.02220 -0.06963 0.05767 -0.01196 2.61243 A1 2.00046 0.00212 -0.00041 0.00245 -0.00482 1.99565 A2 2.16977 0.00264 -0.05042 0.03184 -0.01611 2.15366 A3 2.10751 -0.00505 0.04785 -0.03816 0.01051 2.11802 A4 2.02438 -0.00004 -0.00011 -0.00998 -0.01350 2.01088 A5 2.17389 0.00368 -0.04535 0.03893 -0.00581 2.16808 A6 2.08108 -0.00387 0.04334 -0.03201 0.01141 2.09250 A7 2.18160 -0.00377 -0.00641 -0.02400 -0.04306 2.13854 A8 1.80092 0.00922 0.01260 0.04680 0.05463 1.85555 A9 1.61819 -0.00819 0.03085 -0.02188 0.01241 1.63060 A10 1.84328 -0.00544 -0.01497 -0.03214 -0.03502 1.80826 A11 1.48917 0.01386 0.04354 0.10101 0.14875 1.63792 A12 2.60836 -0.00849 -0.07538 -0.08869 -0.16619 2.44217 A13 2.01228 0.00613 -0.00826 0.02218 0.00476 2.01704 A14 2.09396 -0.00631 -0.01147 -0.02968 -0.03943 2.05453 A15 2.17238 -0.00047 0.01682 0.00209 0.01994 2.19232 A16 2.10940 -0.00300 -0.00014 -0.01775 -0.02228 2.08712 A17 2.11831 0.00467 0.01160 0.02256 0.03165 2.14996 A18 2.05108 -0.00242 -0.01433 -0.01179 -0.02794 2.02315 A19 2.19132 -0.00675 -0.01065 -0.02369 -0.04869 2.14263 A20 1.88261 0.00530 0.02928 0.02725 0.05829 1.94089 A21 1.64651 -0.00090 0.06052 0.00649 0.07352 1.72003 A22 1.92323 -0.00117 0.02605 0.00557 0.03945 1.96268 A23 1.39651 0.02219 0.04758 0.13742 0.19285 1.58936 A24 2.12181 0.00237 0.04597 0.00270 0.04866 2.17047 A25 2.18635 -0.00314 -0.02873 -0.00711 -0.03585 2.15050 A26 1.97470 0.00078 -0.01731 0.00463 -0.01269 1.96201 A27 2.13403 0.00200 0.04397 0.00133 0.04529 2.17932 A28 2.17033 -0.00210 -0.02522 -0.00259 -0.02783 2.14250 A29 1.97882 0.00010 -0.01876 0.00123 -0.01754 1.96128 A30 1.71841 -0.01066 -0.01567 0.00311 -0.01904 1.69936 A31 2.16668 -0.00393 -0.02560 -0.03760 -0.05945 2.10724 A32 2.39125 0.01391 0.03829 0.02998 0.06730 2.45855 A33 1.99045 0.00429 -0.03393 -0.01675 -0.05201 1.93844 A34 3.52912 0.00440 0.08981 0.03374 0.13181 3.66093 A35 3.72389 0.02430 0.17129 0.19228 0.36548 4.08937 D1 0.00611 -0.00149 0.00098 -0.00166 -0.00158 0.00453 D2 3.05269 -0.00459 -0.03260 -0.04158 -0.07135 2.98134 D3 -3.02392 0.00188 0.03965 0.04056 0.07534 -2.94858 D4 0.02266 -0.00123 0.00607 0.00063 0.00557 0.02823 D5 0.21415 0.01525 0.08184 0.13529 0.21435 0.42850 D6 2.52746 0.01264 0.14778 0.15304 0.30024 2.82770 D7 -1.19643 -0.01166 -0.02350 -0.03924 -0.06524 -1.26167 D8 -3.03464 0.01254 0.04121 0.09952 0.13732 -2.89732 D9 -0.72133 0.00992 0.10715 0.11727 0.22321 -0.49811 D10 1.83797 -0.01438 -0.06413 -0.07501 -0.14226 1.69570 D11 3.08272 -0.00091 -0.01796 -0.01235 -0.02970 3.05301 D12 -0.02968 -0.00143 -0.01381 -0.02261 -0.03581 -0.06548 D13 0.05916 0.00218 0.02461 0.02952 0.05351 0.11268 D14 -3.05323 0.00166 0.02876 0.01926 0.04741 -3.00582 D15 -0.25372 -0.01157 -0.09136 -0.12251 -0.21178 -0.46550 D16 -2.34978 -0.01014 -0.07807 -0.10564 -0.18422 -2.53399 D17 1.25059 -0.00036 -0.01574 -0.01451 -0.02714 1.22346 D18 2.97753 -0.00905 -0.05714 -0.08887 -0.14435 2.83318 D19 0.88147 -0.00763 -0.04385 -0.07200 -0.11678 0.76469 D20 -1.80134 0.00215 0.01848 0.01913 0.04030 -1.76104 D21 -3.10240 0.00111 0.01465 0.01521 0.02914 -3.07326 D22 0.04322 0.00172 0.01716 0.02381 0.04024 0.08346 D23 -0.05869 -0.00189 -0.02109 -0.02464 -0.04501 -0.10370 D24 3.08693 -0.00127 -0.01858 -0.01605 -0.03390 3.05302 D25 0.27889 0.01180 0.09763 0.11873 0.21465 0.49354 D26 -2.96068 0.00474 0.05263 0.06113 0.11476 -2.84592 D27 2.35576 0.01695 0.09641 0.13709 0.22892 2.58468 D28 -0.88381 0.00989 0.05141 0.07949 0.12903 -0.75478 D29 -1.29266 0.01180 0.02760 0.07283 0.10123 -1.19143 D30 1.75095 0.00474 -0.01740 0.01523 0.00134 1.75229 D31 -1.11895 -0.00339 -0.00092 -0.01506 -0.01837 -1.13732 D32 2.12931 0.00091 0.02526 0.01692 0.03766 2.16697 D33 1.06104 -0.00661 -0.01303 -0.03760 -0.05244 1.00860 D34 -1.97389 -0.00232 0.01314 -0.00562 0.00359 -1.97030 D35 3.03531 0.00182 -0.01077 0.02225 0.00653 3.04183 D36 0.00038 0.00611 0.01540 0.05422 0.06256 0.06294 D37 -0.05103 0.00261 -0.01210 0.01714 0.00537 -0.04566 D38 2.98738 -0.00628 -0.06207 -0.06520 -0.12956 2.85782 D39 -3.08966 0.01037 0.03589 0.07960 0.11814 -2.97153 D40 -0.05125 0.00148 -0.01408 -0.00274 -0.01680 -0.06805 D41 -0.19793 -0.01633 -0.07873 -0.14940 -0.22427 -0.42220 D42 -2.49573 -0.01604 -0.14665 -0.17528 -0.31760 -2.81333 D43 1.34143 -0.00012 0.03713 -0.03759 -0.00290 1.33853 D44 3.04299 -0.00819 -0.03114 -0.07214 -0.10231 2.94068 D45 0.74519 -0.00790 -0.09906 -0.09802 -0.19563 0.54955 D46 -1.70084 0.00803 0.08472 0.03967 0.11906 -1.58177 D47 1.04685 -0.00187 -0.02706 0.00088 -0.01423 1.03262 D48 -1.14113 0.00555 0.00344 0.03039 0.02042 -1.12071 D49 0.07423 0.00101 0.01654 0.00290 0.01762 0.09185 D50 3.08624 -0.00651 -0.02007 -0.04353 -0.07522 3.01102 Item Value Threshold Converged? Maximum Force 0.050004 0.000450 NO RMS Force 0.010686 0.000300 NO Maximum Displacement 0.661067 0.001800 NO RMS Displacement 0.112445 0.001200 NO Predicted change in Energy=-6.235700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.415593 -1.036113 -0.143948 2 6 0 -4.981480 -1.045761 -0.145300 3 6 0 -4.312897 0.329658 0.088863 4 6 0 -4.991771 1.639676 -0.271437 5 6 0 -6.311376 1.625501 -0.238228 6 6 0 -7.035223 0.339971 0.083680 7 6 0 -7.168937 -2.161950 -0.115561 8 6 0 -4.226858 -2.171442 -0.150225 9 1 0 -4.380889 2.512743 -0.341692 10 1 0 -6.914125 2.526364 -0.218689 11 1 0 -8.081652 0.359618 -0.232229 12 1 0 -8.256613 -2.172956 -0.034407 13 1 0 -3.139757 -2.192391 -0.090297 14 1 0 -3.397938 0.336188 -0.520973 15 1 0 -6.745539 -3.163207 -0.151089 16 1 0 -4.656614 -3.168088 -0.229871 17 16 0 -4.834518 0.404828 1.870293 18 8 0 -6.706736 0.494315 1.572079 19 8 0 -3.899152 0.575946 2.873763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434146 0.000000 3 C 2.518107 1.547130 0.000000 4 C 3.033705 2.688417 1.518827 0.000000 5 C 2.665322 2.985448 2.404188 1.320099 0.000000 6 C 1.526226 2.488081 2.722351 2.447659 1.510022 7 C 1.354932 2.455959 3.795638 4.383686 3.885260 8 C 2.465678 1.355226 2.513974 3.889011 4.332406 9 H 4.095547 3.614171 2.226177 1.067877 2.127131 10 H 3.597967 4.062090 3.418551 2.117650 1.084085 11 H 2.175227 3.404954 3.782528 3.344764 2.176321 12 H 2.166510 3.465453 4.672384 5.025091 4.272443 13 H 3.474329 2.170191 2.787308 4.259989 4.965618 14 H 3.336405 2.135068 1.099587 2.074042 3.198499 15 H 2.152543 2.755996 4.263265 5.114476 4.809139 16 H 2.765267 2.148712 3.529017 4.819611 5.071174 17 S 2.938244 2.487654 1.857749 2.477214 2.849038 18 O 2.317698 2.880578 2.820905 2.766135 2.170968 19 O 4.247092 3.593899 2.826218 3.495371 4.074909 6 7 8 9 10 6 C 0.000000 7 C 2.513401 0.000000 8 C 3.774761 2.942298 0.000000 9 H 3.456497 5.447670 4.690627 0.000000 10 H 2.210521 4.696366 5.412529 2.536257 0.000000 11 H 1.093252 2.684207 4.612204 4.282941 2.461319 12 H 2.796524 1.090755 4.031419 6.088633 4.890792 13 H 4.649493 4.029375 1.088954 4.872566 6.043922 14 H 3.687202 4.541529 2.666978 2.394938 4.153530 15 H 3.522966 1.087678 2.706907 6.151773 5.692469 16 H 4.250009 2.708717 1.088272 5.688618 6.125623 17 S 2.835365 3.997684 3.330002 3.089007 3.631739 18 O 1.532010 3.180801 4.027702 3.625760 2.716447 19 O 4.204187 5.208035 4.098784 3.784495 4.738929 11 12 13 14 15 11 H 0.000000 12 H 2.546307 0.000000 13 H 5.563742 5.117199 0.000000 14 H 4.692664 5.489925 2.577955 0.000000 15 H 3.768564 1.810403 3.734681 4.856851 0.000000 16 H 4.916869 3.740119 1.808956 3.734830 2.090415 17 S 3.868659 4.688666 3.669016 2.790453 4.524252 18 O 2.272458 3.478110 4.765000 3.918419 4.043300 19 O 5.214143 5.916197 4.126260 3.439903 5.588641 16 17 18 19 16 H 0.000000 17 S 4.148261 0.000000 18 O 4.567627 1.897930 0.000000 19 O 4.921796 1.382441 3.095735 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577441 0.185647 -0.073288 2 6 0 0.869205 -0.852439 0.617766 3 6 0 -0.533650 -0.459311 1.138399 4 6 0 -0.905623 0.972657 1.481823 5 6 0 -0.254948 1.906383 0.812916 6 6 0 0.820357 1.507379 -0.169265 7 6 0 2.712487 -0.029683 -0.781204 8 6 0 1.269283 -2.146372 0.665830 9 1 0 -1.773698 1.129614 2.083630 10 1 0 -0.583931 2.938095 0.762096 11 1 0 1.495624 2.333485 -0.407516 12 1 0 3.219969 0.730166 -1.376887 13 1 0 0.709643 -2.953965 1.135317 14 1 0 -0.673002 -0.997398 2.087153 15 1 0 3.208426 -0.996365 -0.832355 16 1 0 2.211022 -2.487713 0.240447 17 16 0 -1.264734 -0.372331 -0.567234 18 8 0 -0.234777 1.091247 -1.199111 19 8 0 -2.378427 -1.121771 -0.897639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369088 1.0733496 0.8869260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5681894580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.011294 -0.014658 0.010811 Ang= 2.46 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) = 0.666630925571E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0019 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 -0.039088956 -0.008309635 -0.004527828 2 6 0.045123584 0.004067624 0.001751592 3 6 -0.018187077 0.000665549 -0.030250279 4 6 0.019683729 -0.025592369 0.002924468 5 6 -0.029524793 0.000176611 -0.017085513 6 6 0.025179586 0.007523597 0.045014501 7 6 0.003385539 0.013811766 -0.002419074 8 6 -0.004062104 0.012511085 -0.002664424 9 1 0.006278642 0.004379224 -0.005870393 10 1 -0.004225705 0.000466209 -0.006968944 11 1 -0.005372875 0.001525886 0.014720122 12 1 0.006169171 0.002334850 -0.001210509 13 1 -0.006004260 0.002216857 -0.000649960 14 1 0.014631652 -0.002579370 0.020143231 15 1 -0.001163595 0.004009064 -0.000578116 16 1 0.001450425 0.003984931 -0.000307756 17 16 -0.056796741 -0.022016048 0.001502611 18 8 0.019514745 -0.011077691 -0.028263391 19 8 0.023009032 0.011901862 0.014739661 ------------------------------------------------------------------- Cartesian Forces: Max 0.056796741 RMS 0.017421045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027740283 RMS 0.008752995 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.29D-02 DEPred=-6.24D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1473D+00 Trust test= 1.01D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01327 0.01328 0.01329 0.01815 Eigenvalues --- 0.01826 0.02026 0.02114 0.02173 0.02436 Eigenvalues --- 0.02870 0.03566 0.03934 0.04801 0.06363 Eigenvalues --- 0.07352 0.08996 0.12539 0.14422 0.15342 Eigenvalues --- 0.15446 0.15710 0.15977 0.16001 0.16002 Eigenvalues --- 0.16791 0.19118 0.20013 0.21150 0.23521 Eigenvalues --- 0.24318 0.33254 0.33652 0.33970 0.34729 Eigenvalues --- 0.36940 0.37227 0.37230 0.37236 0.37248 Eigenvalues --- 0.37287 0.37420 0.38535 0.39316 0.40850 Eigenvalues --- 0.44106 0.45234 0.47441 0.48994 0.66190 Eigenvalues --- 0.77273 RFO step: Lambda=-3.11596295D-02 EMin= 1.32620397D-02 Quartic linear search produced a step of 0.58113. Iteration 1 RMS(Cart)= 0.10397932 RMS(Int)= 0.01141112 Iteration 2 RMS(Cart)= 0.01180044 RMS(Int)= 0.00609177 Iteration 3 RMS(Cart)= 0.00016050 RMS(Int)= 0.00609067 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00609067 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00609067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71014 0.02490 -0.02340 0.07557 0.05214 2.76229 R2 2.88415 -0.01132 -0.01992 -0.00751 -0.03118 2.85297 R3 2.56045 -0.02150 0.00215 -0.00696 -0.00481 2.55564 R4 2.92365 -0.02540 -0.03513 -0.04374 -0.07514 2.84851 R5 2.56101 -0.02033 0.00514 -0.01002 -0.00488 2.55613 R6 2.87017 -0.01253 -0.01283 -0.02551 -0.03796 2.83221 R7 2.07792 0.00099 -0.00941 0.00599 -0.00342 2.07450 R8 3.51064 0.01637 0.09747 0.00939 0.10324 3.61388 R9 2.49463 0.02145 -0.04677 0.07335 0.03529 2.52992 R10 2.01799 0.00756 -0.00981 0.02510 0.01529 2.03329 R11 2.85353 -0.00706 0.00587 -0.01682 -0.00348 2.85005 R12 2.04862 0.00261 -0.00560 0.00829 0.00269 2.05132 R13 2.06595 0.00092 -0.00994 0.00703 -0.00291 2.06304 R14 2.89508 -0.02682 -0.04676 -0.07956 -0.12766 2.76742 R15 2.06123 -0.00627 0.00104 -0.01233 -0.01129 2.04994 R16 2.05541 -0.00412 0.01481 -0.00827 0.00654 2.06195 R17 2.05782 -0.00607 -0.00258 -0.01166 -0.01424 2.04359 R18 2.05654 -0.00420 0.01185 -0.00852 0.00332 2.05986 R19 3.58657 -0.02055 0.03167 -0.08338 -0.05949 3.52708 R20 2.61243 0.02774 -0.00695 0.05553 0.04858 2.66102 A1 1.99565 0.00023 -0.00280 0.00764 -0.00669 1.98896 A2 2.15366 0.00557 -0.00936 0.00624 0.00224 2.15590 A3 2.11802 -0.00627 0.00611 -0.01353 -0.00333 2.11469 A4 2.01088 -0.00100 -0.00785 -0.00535 -0.01714 1.99374 A5 2.16808 0.00463 -0.00338 0.00712 0.00524 2.17333 A6 2.09250 -0.00400 0.00663 -0.00164 0.00584 2.09834 A7 2.13854 -0.00121 -0.02502 -0.03055 -0.06968 2.06886 A8 1.85555 0.00454 0.03175 0.03117 0.05612 1.91167 A9 1.63060 -0.00584 0.00721 0.00157 0.01592 1.64652 A10 1.80826 0.00169 -0.02035 0.03896 0.03662 1.84488 A11 1.63792 0.00407 0.08644 0.02021 0.11251 1.75043 A12 2.44217 -0.00455 -0.09658 -0.08435 -0.18565 2.25652 A13 2.01704 0.00530 0.00277 0.02964 0.01951 2.03655 A14 2.05453 -0.00302 -0.02292 -0.01028 -0.02850 2.02603 A15 2.19232 -0.00297 0.01159 -0.01381 0.00304 2.19535 A16 2.08712 -0.00736 -0.01295 -0.02693 -0.04734 2.03978 A17 2.14996 0.00437 0.01839 0.01583 0.03454 2.18449 A18 2.02315 0.00168 -0.01623 0.00961 -0.00642 2.01672 A19 2.14263 -0.00347 -0.02829 -0.03567 -0.08210 2.06053 A20 1.94089 0.00230 0.03387 -0.00454 0.03362 1.97452 A21 1.72003 -0.00300 0.04273 0.02195 0.07187 1.79190 A22 1.96268 -0.00206 0.02292 -0.01044 0.02418 1.98686 A23 1.58936 0.01155 0.11207 0.04061 0.16285 1.75221 A24 2.17047 -0.00273 0.02828 -0.01167 0.01653 2.18700 A25 2.15050 0.00084 -0.02083 0.00603 -0.01488 2.13562 A26 1.96201 0.00191 -0.00737 0.00600 -0.00145 1.96056 A27 2.17932 -0.00268 0.02632 -0.01119 0.01506 2.19438 A28 2.14250 0.00105 -0.01617 0.00556 -0.01068 2.13182 A29 1.96128 0.00161 -0.01019 0.00544 -0.00482 1.95646 A30 1.69936 -0.00046 -0.01107 0.01244 -0.00881 1.69055 A31 2.10724 -0.00781 -0.03455 -0.04528 -0.07387 2.03336 A32 2.45855 0.00697 0.03911 0.01460 0.04505 2.50360 A33 1.93844 0.01075 -0.03023 0.03904 0.00769 1.94612 A34 3.66093 -0.00070 0.07660 0.01740 0.10550 3.76642 A35 4.08937 0.00633 0.21239 -0.01430 0.19999 4.28936 D1 0.00453 -0.00185 -0.00092 -0.01057 -0.01198 -0.00745 D2 2.98134 -0.00486 -0.04146 -0.00990 -0.04926 2.93208 D3 -2.94858 0.00168 0.04378 -0.01113 0.02963 -2.91895 D4 0.02823 -0.00133 0.00324 -0.01047 -0.00765 0.02058 D5 0.42850 0.01212 0.12456 0.09758 0.21649 0.64499 D6 2.82770 0.00726 0.17448 0.02764 0.20021 3.02791 D7 -1.26167 0.00093 -0.03791 0.04194 0.00021 -1.26145 D8 -2.89732 0.01007 0.07980 0.10044 0.17665 -2.72067 D9 -0.49811 0.00521 0.12972 0.03049 0.16037 -0.33775 D10 1.69570 -0.00112 -0.08267 0.04480 -0.03962 1.65608 D11 3.05301 -0.00082 -0.01726 0.01057 -0.00640 3.04662 D12 -0.06548 -0.00206 -0.02081 -0.01056 -0.03107 -0.09656 D13 0.11268 0.00216 0.03110 0.00758 0.03838 0.15106 D14 -3.00582 0.00091 0.02755 -0.01355 0.01370 -2.99212 D15 -0.46550 -0.00695 -0.12307 -0.05344 -0.17202 -0.63752 D16 -2.53399 -0.01245 -0.10705 -0.11352 -0.22094 -2.75493 D17 1.22346 -0.00605 -0.01577 -0.03244 -0.04243 1.18102 D18 2.83318 -0.00495 -0.08388 -0.05499 -0.13656 2.69662 D19 0.76469 -0.01045 -0.06786 -0.11507 -0.18548 0.57922 D20 -1.76104 -0.00405 0.02342 -0.03400 -0.00697 -1.76802 D21 -3.07326 0.00106 0.01693 -0.00555 0.01075 -3.06252 D22 0.08346 0.00195 0.02338 0.01064 0.03339 0.11684 D23 -0.10370 -0.00176 -0.02615 -0.00513 -0.03065 -0.13434 D24 3.05302 -0.00088 -0.01970 0.01106 -0.00801 3.04502 D25 0.49354 0.00705 0.12474 0.04168 0.16197 0.65551 D26 -2.84592 0.00322 0.06669 0.06816 0.13446 -2.71146 D27 2.58468 0.01386 0.13303 0.09811 0.22183 2.80651 D28 -0.75478 0.01003 0.07498 0.12458 0.19432 -0.56047 D29 -1.19143 0.01155 0.05883 0.03097 0.08878 -1.10265 D30 1.75229 0.00772 0.00078 0.05745 0.06127 1.81356 D31 -1.13732 -0.00285 -0.01067 -0.01323 -0.02532 -1.16264 D32 2.16697 0.00186 0.02189 0.06470 0.08073 2.24770 D33 1.00860 -0.00429 -0.03048 -0.04154 -0.07602 0.93257 D34 -1.97030 0.00041 0.00208 0.03638 0.03003 -1.94027 D35 3.04183 0.00106 0.00379 -0.00446 -0.01024 3.03160 D36 0.06294 0.00576 0.03635 0.07347 0.09582 0.15876 D37 -0.04566 0.00390 0.00312 0.04457 0.04821 0.00256 D38 2.85782 -0.00268 -0.07529 0.03803 -0.03649 2.82133 D39 -2.97153 0.00796 0.06865 0.01465 0.08251 -2.88901 D40 -0.06805 0.00139 -0.00976 0.00811 -0.00219 -0.07024 D41 -0.42220 -0.01273 -0.13033 -0.11703 -0.23867 -0.66086 D42 -2.81333 -0.00942 -0.18456 -0.04832 -0.22535 -3.03867 D43 1.33853 -0.00921 -0.00168 -0.06907 -0.07055 1.26798 D44 2.94068 -0.00710 -0.05945 -0.11224 -0.16837 2.77231 D45 0.54955 -0.00378 -0.11369 -0.04354 -0.15505 0.39450 D46 -1.58177 -0.00357 0.06919 -0.06429 -0.00026 -1.58203 D47 1.03262 -0.00208 -0.00827 -0.04200 -0.03667 0.99595 D48 -1.12071 -0.00041 0.01187 -0.01614 -0.01439 -1.13510 D49 0.09185 0.00018 0.01024 0.02652 0.03483 0.12668 D50 3.01102 -0.00929 -0.04371 -0.09100 -0.15316 2.85787 Item Value Threshold Converged? Maximum Force 0.027740 0.000450 NO RMS Force 0.008753 0.000300 NO Maximum Displacement 0.597302 0.001800 NO RMS Displacement 0.110155 0.001200 NO Predicted change in Energy=-3.749222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.421683 -0.998449 -0.144213 2 6 0 -4.960125 -1.012482 -0.162399 3 6 0 -4.324800 0.320702 0.139492 4 6 0 -4.990236 1.562890 -0.370783 5 6 0 -6.328770 1.579234 -0.351362 6 6 0 -7.017810 0.349172 0.184156 7 6 0 -7.179384 -2.118638 -0.140059 8 6 0 -4.204681 -2.133884 -0.199943 9 1 0 -4.352527 2.418364 -0.509352 10 1 0 -6.944004 2.471505 -0.411984 11 1 0 -8.104638 0.373313 0.083849 12 1 0 -8.259486 -2.144591 -0.042829 13 1 0 -3.125290 -2.170303 -0.144658 14 1 0 -3.305093 0.341664 -0.266557 15 1 0 -6.747926 -3.115958 -0.238936 16 1 0 -4.642380 -3.124025 -0.327251 17 16 0 -4.903293 0.347252 1.962085 18 8 0 -6.731591 0.487253 1.613717 19 8 0 -3.913952 0.599881 2.931758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461739 0.000000 3 C 2.493505 1.507367 0.000000 4 C 2.942930 2.583965 1.498739 0.000000 5 C 2.587662 2.936987 2.416761 1.338775 0.000000 6 C 1.509727 2.491640 2.693530 2.427370 1.508181 7 C 1.352387 2.479756 3.765259 4.289435 3.800323 8 C 2.491468 1.352644 2.480854 3.783176 4.280412 9 H 4.011153 3.501465 2.195895 1.075969 2.152821 10 H 3.519247 4.016993 3.433701 2.155106 1.085511 11 H 2.183135 3.445145 3.780613 3.364711 2.190288 12 H 2.168280 3.490237 4.646790 4.953884 4.205916 13 H 3.498493 2.169674 2.779330 4.179222 4.935995 14 H 3.394702 2.140955 1.097779 2.083738 3.268240 15 H 2.144586 2.761649 4.222011 4.999848 4.715206 16 H 2.778038 2.141670 3.490680 4.700008 4.996513 17 S 2.924537 2.523002 1.912382 2.632036 2.983590 18 O 2.322428 2.922650 2.827317 2.850887 2.283906 19 O 4.278432 3.642527 2.836105 3.604519 4.191583 6 7 8 9 10 6 C 0.000000 7 C 2.494255 0.000000 8 C 3.771842 2.975344 0.000000 9 H 3.444741 5.358348 4.565146 0.000000 10 H 2.205703 4.604211 5.362691 2.593850 0.000000 11 H 1.091714 2.667592 4.645022 4.314216 2.448537 12 H 2.795020 1.084780 4.057861 6.025158 4.814053 13 H 4.648396 4.054426 1.081420 4.763925 6.016679 14 H 3.739982 4.591210 2.634774 2.338536 4.218891 15 H 3.501282 1.091137 2.726551 6.036538 5.593580 16 H 4.238785 2.735367 1.090030 5.552950 6.051000 17 S 2.762647 3.959825 3.364292 3.271216 3.783273 18 O 1.464456 3.172840 4.067553 3.727809 2.843561 19 O 4.152844 5.243039 4.167199 3.916691 4.885162 11 12 13 14 15 11 H 0.000000 12 H 2.525839 0.000000 13 H 5.596079 5.135270 0.000000 14 H 4.812423 5.547749 2.521342 0.000000 15 H 3.757641 1.807437 3.745216 4.879447 0.000000 16 H 4.938381 3.758144 1.801246 3.715241 2.107413 17 S 3.711746 4.636054 3.733329 2.742466 4.498999 18 O 2.058819 3.464853 4.812473 3.911203 4.051632 19 O 5.071861 5.938347 4.214291 3.265977 5.647316 16 17 18 19 16 H 0.000000 17 S 4.166401 0.000000 18 O 4.601466 1.866449 0.000000 19 O 5.001922 1.408149 3.112717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556126 0.124963 -0.124075 2 6 0 0.824904 -0.905939 0.610252 3 6 0 -0.518864 -0.460987 1.128381 4 6 0 -0.665489 0.946329 1.622527 5 6 0 0.000371 1.892509 0.948960 6 6 0 0.820326 1.438762 -0.232732 7 6 0 2.650486 -0.128601 -0.877091 8 6 0 1.167104 -2.214238 0.640265 9 1 0 -1.452952 1.117774 2.335422 10 1 0 -0.212096 2.956208 0.990621 11 1 0 1.421509 2.231055 -0.682945 12 1 0 3.165154 0.595971 -1.499072 13 1 0 0.603640 -3.003538 1.118786 14 1 0 -0.820039 -1.103028 1.966351 15 1 0 3.116314 -1.114495 -0.917050 16 1 0 2.091298 -2.582337 0.194692 17 16 0 -1.296853 -0.295278 -0.610723 18 8 0 -0.244004 1.132505 -1.190877 19 8 0 -2.527618 -0.948750 -0.813394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4118381 1.0561933 0.8976850 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2607066923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999253 -0.012138 -0.021789 0.029523 Ang= -4.43 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) = 0.270708334267E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0008 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 -0.019983986 -0.022219381 -0.001271259 2 6 0.022381867 -0.010277877 0.004505971 3 6 -0.010597655 0.009826228 -0.017920043 4 6 -0.002165481 -0.010521411 0.012231973 5 6 -0.005367622 0.001707800 0.001370749 6 6 0.004334903 0.011198343 0.021643043 7 6 0.009365233 0.009094279 -0.005043794 8 6 -0.010034287 0.006475468 -0.005287920 9 1 0.001352860 0.002767836 -0.008033384 10 1 0.000407610 -0.001355864 -0.009683603 11 1 -0.007704518 0.000810973 -0.000391414 12 1 0.003723261 0.003066538 -0.000462670 13 1 -0.002704671 0.002905107 0.000073179 14 1 0.010154059 -0.002351897 0.016933322 15 1 -0.002146727 0.004404083 -0.000359155 16 1 0.001891537 0.003851756 0.000137671 17 16 -0.042168791 -0.023323436 -0.001456618 18 8 0.042382627 -0.000238698 -0.005060047 19 8 0.006879783 0.014180154 -0.001925999 ------------------------------------------------------------------- Cartesian Forces: Max 0.042382627 RMS 0.012164627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030372539 RMS 0.005627971 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.96D-02 DEPred=-3.75D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-01 DXNew= 2.4000D+00 2.7856D+00 Trust test= 1.06D+00 RLast= 9.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.01326 0.01328 0.01333 0.01528 Eigenvalues --- 0.01836 0.02065 0.02123 0.02213 0.02588 Eigenvalues --- 0.02789 0.03840 0.04326 0.05355 0.06777 Eigenvalues --- 0.07887 0.08663 0.12023 0.14269 0.14919 Eigenvalues --- 0.15029 0.15698 0.15782 0.16001 0.16003 Eigenvalues --- 0.16282 0.18576 0.19706 0.19999 0.22709 Eigenvalues --- 0.24038 0.30734 0.33633 0.33692 0.34627 Eigenvalues --- 0.36891 0.37157 0.37230 0.37231 0.37274 Eigenvalues --- 0.37285 0.37358 0.38377 0.39100 0.41066 Eigenvalues --- 0.44023 0.46367 0.48546 0.49239 0.66058 Eigenvalues --- 0.73068 RFO step: Lambda=-2.14687046D-02 EMin= 1.32406438D-02 Quartic linear search produced a step of 0.65494. Iteration 1 RMS(Cart)= 0.11052197 RMS(Int)= 0.01564601 Iteration 2 RMS(Cart)= 0.01736419 RMS(Int)= 0.00700481 Iteration 3 RMS(Cart)= 0.00034982 RMS(Int)= 0.00699692 Iteration 4 RMS(Cart)= 0.00000789 RMS(Int)= 0.00699692 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00699692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76229 0.00788 0.03415 0.00644 0.04006 2.80235 R2 2.85297 0.00488 -0.02042 0.02519 -0.00045 2.85252 R3 2.55564 -0.01987 -0.00315 -0.02513 -0.02828 2.52736 R4 2.84851 -0.00278 -0.04921 0.00456 -0.03985 2.80866 R5 2.55613 -0.01689 -0.00320 -0.01625 -0.01945 2.53668 R6 2.83221 -0.00504 -0.02486 -0.00667 -0.03041 2.80180 R7 2.07450 0.00312 -0.00224 0.00756 0.00532 2.07982 R8 3.61388 -0.00039 0.06762 0.01023 0.07650 3.69038 R9 2.52992 -0.00183 0.02311 -0.03468 -0.00415 2.52577 R10 2.03329 0.00404 0.01002 0.00418 0.01419 2.04748 R11 2.85005 -0.00312 -0.00228 -0.00477 -0.00168 2.84837 R12 2.05132 -0.00080 0.00176 -0.00838 -0.00661 2.04471 R13 2.06304 0.00772 -0.00190 0.02502 0.02312 2.08616 R14 2.76742 -0.00485 -0.08361 -0.00069 -0.08759 2.67983 R15 2.04994 -0.00382 -0.00739 -0.00541 -0.01281 2.03713 R16 2.06195 -0.00484 0.00428 -0.00869 -0.00441 2.05754 R17 2.04359 -0.00279 -0.00932 -0.00288 -0.01220 2.03138 R18 2.05986 -0.00427 0.00218 -0.00724 -0.00507 2.05479 R19 3.52708 -0.03037 -0.03896 -0.09148 -0.13648 3.39060 R20 2.66102 0.00605 0.03182 -0.00915 0.02267 2.68368 A1 1.98896 -0.00311 -0.00438 -0.00340 -0.02105 1.96791 A2 2.15590 0.00307 0.00147 0.00272 0.01114 2.16704 A3 2.11469 -0.00002 -0.00218 0.00973 0.01357 2.12826 A4 1.99374 -0.00166 -0.01122 -0.00969 -0.02432 1.96941 A5 2.17333 0.00004 0.00343 -0.00527 0.00017 2.17349 A6 2.09834 0.00157 0.00382 0.02147 0.02658 2.12491 A7 2.06886 -0.00076 -0.04564 -0.02064 -0.07781 1.99105 A8 1.91167 0.00117 0.03676 0.03087 0.06306 1.97473 A9 1.64652 -0.00012 0.01043 0.00964 0.03057 1.67709 A10 1.84488 0.00435 0.02398 0.03165 0.07233 1.91720 A11 1.75043 -0.00046 0.07369 0.02007 0.09800 1.84843 A12 2.25652 -0.00524 -0.12159 -0.08482 -0.21201 2.04451 A13 2.03655 0.00369 0.01278 0.01752 0.01672 2.05327 A14 2.02603 0.00165 -0.01867 0.02189 0.00904 2.03506 A15 2.19535 -0.00518 0.00199 -0.02455 -0.01572 2.17963 A16 2.03978 -0.00296 -0.03100 -0.00790 -0.04707 1.99272 A17 2.18449 -0.00132 0.02262 -0.00922 0.01752 2.20201 A18 2.01672 0.00405 -0.00421 0.03237 0.03115 2.04788 A19 2.06053 -0.00110 -0.05377 -0.03062 -0.10106 1.95947 A20 1.97452 -0.00104 0.02202 -0.02168 0.00238 1.97689 A21 1.79190 -0.00030 0.04707 0.02663 0.08035 1.87226 A22 1.98686 -0.00126 0.01584 -0.01663 0.00593 1.99279 A23 1.75221 0.00054 0.10666 -0.00351 0.11150 1.86371 A24 2.18700 -0.00417 0.01083 -0.01728 -0.00663 2.18038 A25 2.13562 0.00226 -0.00975 0.01144 0.00152 2.13714 A26 1.96056 0.00191 -0.00095 0.00583 0.00471 1.96527 A27 2.19438 -0.00396 0.00986 -0.01650 -0.00670 2.18768 A28 2.13182 0.00213 -0.00700 0.01106 0.00400 2.13582 A29 1.95646 0.00181 -0.00316 0.00551 0.00229 1.95875 A30 1.69055 0.00175 -0.00577 -0.01318 -0.03290 1.65765 A31 2.03336 -0.00757 -0.04838 -0.05552 -0.10730 1.92606 A32 2.50360 0.00197 0.02951 0.00237 -0.00490 2.49870 A33 1.94612 0.00754 0.00503 0.03807 0.04519 1.99132 A34 3.76642 -0.00134 0.06909 0.00495 0.08273 3.84915 A35 4.28936 -0.00465 0.13098 -0.09017 0.04155 4.33091 D1 -0.00745 -0.00078 -0.00785 -0.00747 -0.01534 -0.02279 D2 2.93208 -0.00087 -0.03226 0.03159 0.00138 2.93346 D3 -2.91895 -0.00043 0.01941 -0.05206 -0.03495 -2.95390 D4 0.02058 -0.00052 -0.00501 -0.01299 -0.01823 0.00235 D5 0.64499 0.00590 0.14179 0.05276 0.18645 0.83144 D6 3.02791 0.00126 0.13112 -0.03729 0.09231 3.12022 D7 -1.26145 0.00591 0.00014 0.05288 0.05076 -1.21070 D8 -2.72067 0.00603 0.11570 0.09521 0.20535 -2.51531 D9 -0.33775 0.00139 0.10503 0.00516 0.11121 -0.22654 D10 1.65608 0.00604 -0.02595 0.09532 0.06966 1.72573 D11 3.04662 -0.00011 -0.00419 0.02216 0.01815 3.06477 D12 -0.09656 -0.00107 -0.02035 0.00707 -0.01310 -0.10965 D13 0.15106 0.00061 0.02514 -0.02379 0.00116 0.15222 D14 -2.99212 -0.00035 0.00897 -0.03888 -0.03008 -3.02220 D15 -0.63752 -0.00261 -0.11266 -0.02403 -0.13138 -0.76890 D16 -2.75493 -0.00896 -0.14470 -0.07801 -0.22258 -2.97751 D17 1.18102 -0.00337 -0.02779 0.00036 -0.02199 1.15903 D18 2.69662 -0.00235 -0.08944 -0.05807 -0.14444 2.55219 D19 0.57922 -0.00870 -0.12148 -0.11204 -0.23564 0.34357 D20 -1.76802 -0.00311 -0.00457 -0.03368 -0.03505 -1.80307 D21 -3.06252 0.00022 0.00704 -0.01330 -0.00715 -3.06967 D22 0.11684 0.00058 0.02187 -0.01568 0.00529 0.12213 D23 -0.13434 -0.00024 -0.02007 0.02437 0.00519 -0.12915 D24 3.04502 0.00012 -0.00524 0.02199 0.01763 3.06265 D25 0.65551 0.00366 0.10608 0.01973 0.12080 0.77631 D26 -2.71146 0.00365 0.08806 0.08146 0.16890 -2.54256 D27 2.80651 0.00833 0.14529 0.07297 0.20806 3.01457 D28 -0.56047 0.00832 0.12727 0.13469 0.25617 -0.30430 D29 -1.10265 0.00429 0.05814 0.00256 0.05736 -1.04530 D30 1.81356 0.00429 0.04013 0.06428 0.10546 1.91902 D31 -1.16264 -0.00376 -0.01659 -0.03699 -0.05131 -1.21395 D32 2.24770 0.00437 0.05288 0.11324 0.15511 2.40282 D33 0.93257 -0.00466 -0.04979 -0.05203 -0.10105 0.83153 D34 -1.94027 0.00347 0.01967 0.09820 0.10538 -1.83489 D35 3.03160 -0.00238 -0.00671 -0.04290 -0.05547 2.97613 D36 0.15876 0.00575 0.06276 0.10733 0.15095 0.30971 D37 0.00256 0.00231 0.03158 0.03172 0.06278 0.06534 D38 2.82133 0.00216 -0.02390 0.09434 0.07315 2.89448 D39 -2.88901 0.00116 0.05404 -0.04428 0.00619 -2.88283 D40 -0.07024 0.00101 -0.00143 0.01833 0.01656 -0.05369 D41 -0.66086 -0.00708 -0.15631 -0.06809 -0.21369 -0.87455 D42 -3.03867 -0.00250 -0.14759 0.02473 -0.11659 3.12792 D43 1.26798 -0.00753 -0.04621 -0.05047 -0.09529 1.17269 D44 2.77231 -0.00608 -0.11028 -0.11767 -0.22215 2.55016 D45 0.39450 -0.00150 -0.10155 -0.02486 -0.12505 0.26945 D46 -1.58203 -0.00653 -0.00017 -0.10006 -0.10375 -1.68578 D47 0.99595 -0.00216 -0.02401 -0.05847 -0.07344 0.92252 D48 -1.13510 -0.00106 -0.00943 -0.03342 -0.04637 -1.18148 D49 0.12668 0.00250 0.02281 0.05526 0.07490 0.20157 D50 2.85787 -0.01313 -0.10031 -0.19551 -0.31198 2.54588 Item Value Threshold Converged? Maximum Force 0.030373 0.000450 NO RMS Force 0.005628 0.000300 NO Maximum Displacement 0.580349 0.001800 NO RMS Displacement 0.120862 0.001200 NO Predicted change in Energy=-2.475560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.427904 -0.985025 -0.107058 2 6 0 -4.945465 -1.002681 -0.141175 3 6 0 -4.344430 0.307391 0.221447 4 6 0 -5.007100 1.472899 -0.411562 5 6 0 -6.343407 1.499346 -0.416443 6 6 0 -6.986195 0.351214 0.318777 7 6 0 -7.194091 -2.078111 -0.189632 8 6 0 -4.200254 -2.112728 -0.261045 9 1 0 -4.369823 2.307613 -0.678134 10 1 0 -6.964272 2.357379 -0.637931 11 1 0 -8.089731 0.380340 0.326435 12 1 0 -8.268220 -2.087214 -0.098770 13 1 0 -3.126485 -2.147817 -0.224541 14 1 0 -3.259664 0.350553 0.040550 15 1 0 -6.782663 -3.066183 -0.389473 16 1 0 -4.637367 -3.089280 -0.454962 17 16 0 -4.937746 0.299662 2.081985 18 8 0 -6.675317 0.519079 1.692164 19 8 0 -3.897534 0.756461 2.934100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482937 0.000000 3 C 2.473686 1.486280 0.000000 4 C 2.855310 2.491065 1.482646 0.000000 5 C 2.504987 2.879263 2.413208 1.336577 0.000000 6 C 1.509490 2.491820 2.643921 2.389223 1.507293 7 C 1.337421 2.493034 3.739007 4.176344 3.684197 8 C 2.501569 1.342353 2.471955 3.678365 4.202895 9 H 3.924703 3.402607 2.193348 1.083481 2.148676 10 H 3.426541 3.951247 3.435775 2.159646 1.082012 11 H 2.194038 3.466672 3.747482 3.352751 2.203109 12 H 2.145146 3.495528 4.607907 4.838093 4.082798 13 H 3.502178 2.151040 2.776750 4.084271 4.866951 14 H 3.441410 2.169376 1.100592 2.125464 3.322355 15 H 2.129983 2.773984 4.207042 4.874051 4.586690 16 H 2.784771 2.132436 3.475733 4.577342 4.895666 17 S 2.943281 2.576547 1.952866 2.756641 3.107615 18 O 2.358123 2.944363 2.764210 2.849278 2.348896 19 O 4.322521 3.694598 2.785653 3.596925 4.214298 6 7 8 9 10 6 C 0.000000 7 C 2.490646 0.000000 8 C 3.764129 2.994888 0.000000 9 H 3.415659 5.239245 4.443211 0.000000 10 H 2.222716 4.464007 5.269126 2.595237 0.000000 11 H 1.103946 2.666922 4.657096 4.308277 2.470900 12 H 2.786372 1.078004 4.071281 5.903191 4.663195 13 H 4.630087 4.068353 1.074962 4.647848 5.932645 14 H 3.736903 4.629374 2.653945 2.362000 4.267529 15 H 3.495947 1.088805 2.755795 5.897694 5.432286 16 H 4.237058 2.762191 1.087348 5.408127 5.925711 17 S 2.703277 3.988124 3.442863 3.460153 3.967235 18 O 1.418103 3.248950 4.106990 3.759318 2.981977 19 O 4.067427 5.353483 4.304978 3.959465 4.972648 11 12 13 14 15 11 H 0.000000 12 H 2.510275 0.000000 13 H 5.597227 5.143630 0.000000 14 H 4.838612 5.572051 2.515922 0.000000 15 H 3.754926 1.802711 3.773358 4.926513 0.000000 16 H 4.956577 3.783398 1.795052 3.738456 2.146419 17 S 3.608805 4.641651 3.819801 2.643105 4.565165 18 O 1.971048 3.540840 4.835318 3.797752 4.147148 19 O 4.951352 6.032220 4.359628 2.990697 5.829469 16 17 18 19 16 H 0.000000 17 S 4.243966 0.000000 18 O 4.667295 1.794229 0.000000 19 O 5.179075 1.420143 3.052021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539198 0.123699 -0.208968 2 6 0 0.836174 -0.957210 0.523491 3 6 0 -0.475701 -0.524039 1.071556 4 6 0 -0.449316 0.807802 1.722511 5 6 0 0.200453 1.792397 1.094169 6 6 0 0.746769 1.407567 -0.256896 7 6 0 2.626957 -0.064982 -0.963870 8 6 0 1.208128 -2.246988 0.517727 9 1 0 -1.098947 0.942044 2.579184 10 1 0 0.132351 2.848352 1.320157 11 1 0 1.271646 2.224662 -0.781833 12 1 0 3.107973 0.697599 -1.554789 13 1 0 0.673871 -3.050390 0.991709 14 1 0 -0.925921 -1.263337 1.751294 15 1 0 3.141400 -1.023053 -1.018128 16 1 0 2.132669 -2.584232 0.055324 17 16 0 -1.344660 -0.257841 -0.656950 18 8 0 -0.370138 1.181732 -1.101014 19 8 0 -2.669419 -0.768691 -0.627741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4423659 1.0304206 0.8949893 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6890247583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999064 -0.029912 -0.029952 0.008894 Ang= -4.96 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) = -0.553737183964E-04 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0000 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 0.000093922 -0.015566167 0.004085783 2 6 0.002986798 -0.013756232 0.004796738 3 6 0.000323463 0.009584792 0.000045149 4 6 0.006577804 0.006166733 0.008708056 5 6 -0.006687271 0.006052643 0.011596860 6 6 -0.013892338 0.007652685 -0.009729461 7 6 0.004145296 -0.001534637 -0.007047179 8 6 -0.007270407 -0.000783585 -0.006381919 9 1 0.000177468 -0.000192531 -0.006932981 10 1 0.000485525 -0.002529340 -0.008302837 11 1 -0.006179502 0.000424344 -0.004256052 12 1 -0.000487545 0.001617052 0.000819990 13 1 0.001263974 0.001960829 0.000628519 14 1 0.003152241 -0.001604815 0.009306249 15 1 -0.001753804 0.002362500 0.000051679 16 1 0.001382226 0.002136335 0.000493047 17 16 -0.028184974 -0.022641487 -0.015470277 18 8 0.042191197 0.004030582 0.019895694 19 8 0.001675929 0.016620299 -0.002307056 ------------------------------------------------------------------- Cartesian Forces: Max 0.042191197 RMS 0.010071403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025903759 RMS 0.004857771 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.71D-02 DEPred=-2.48D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 4.0363D+00 2.8881D+00 Trust test= 1.10D+00 RLast= 9.63D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01328 0.01330 0.01334 0.01369 Eigenvalues --- 0.01831 0.02065 0.02139 0.02206 0.02733 Eigenvalues --- 0.02899 0.04162 0.04408 0.06032 0.07683 Eigenvalues --- 0.08283 0.08502 0.11173 0.13618 0.14093 Eigenvalues --- 0.14934 0.15022 0.15632 0.15998 0.16001 Eigenvalues --- 0.16042 0.17492 0.18225 0.19709 0.21538 Eigenvalues --- 0.24188 0.26554 0.33635 0.33692 0.34635 Eigenvalues --- 0.37026 0.37189 0.37230 0.37231 0.37281 Eigenvalues --- 0.37289 0.37509 0.38741 0.39549 0.41830 Eigenvalues --- 0.43784 0.46170 0.48282 0.51410 0.65990 Eigenvalues --- 0.73556 RFO step: Lambda=-1.53867174D-02 EMin= 1.28720263D-02 Quartic linear search produced a step of 0.56717. Iteration 1 RMS(Cart)= 0.09245155 RMS(Int)= 0.01617651 Iteration 2 RMS(Cart)= 0.01841164 RMS(Int)= 0.00600110 Iteration 3 RMS(Cart)= 0.00068386 RMS(Int)= 0.00595112 Iteration 4 RMS(Cart)= 0.00000978 RMS(Int)= 0.00595111 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00595111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80235 0.00255 0.02272 0.01484 0.03578 2.83812 R2 2.85252 0.01303 -0.00025 0.02810 0.02490 2.87742 R3 2.52736 -0.00271 -0.01604 0.00122 -0.01482 2.51254 R4 2.80866 0.01187 -0.02260 0.02753 0.00651 2.81517 R5 2.53668 -0.00484 -0.01103 -0.00830 -0.01933 2.51735 R6 2.80180 0.00309 -0.01725 0.00936 -0.00708 2.79472 R7 2.07982 0.00151 0.00302 0.00183 0.00484 2.08466 R8 3.69038 -0.01025 0.04339 -0.03386 0.01253 3.70291 R9 2.52577 0.00515 -0.00235 0.02430 0.02365 2.54942 R10 2.04748 0.00166 0.00805 0.00515 0.01320 2.06068 R11 2.84837 0.00081 -0.00095 0.00088 0.00050 2.84887 R12 2.04471 -0.00058 -0.00375 -0.00057 -0.00432 2.04039 R13 2.08616 0.00616 0.01311 0.01515 0.02826 2.11442 R14 2.67983 0.01649 -0.04968 0.05122 -0.00180 2.67803 R15 2.03713 0.00054 -0.00726 0.00306 -0.00421 2.03293 R16 2.05754 -0.00282 -0.00250 -0.00930 -0.01180 2.04574 R17 2.03138 0.00122 -0.00692 0.00486 -0.00207 2.02932 R18 2.05479 -0.00256 -0.00287 -0.00869 -0.01157 2.04322 R19 3.39060 -0.02590 -0.07741 -0.08719 -0.16500 3.22560 R20 2.68368 0.00519 0.01285 0.02803 0.04088 2.72456 A1 1.96791 -0.00201 -0.01194 0.00114 -0.01750 1.95041 A2 2.16704 0.00127 0.00632 0.00739 0.01638 2.18342 A3 2.12826 0.00103 0.00770 0.00126 0.01125 2.13952 A4 1.96941 -0.00121 -0.01380 -0.00171 -0.01759 1.95183 A5 2.17349 -0.00070 0.00009 0.00084 0.00164 2.17513 A6 2.12491 0.00210 0.01507 0.00782 0.02327 2.14819 A7 1.99105 0.00196 -0.04413 0.00843 -0.04098 1.95008 A8 1.97473 0.00048 0.03576 0.01739 0.05075 2.02549 A9 1.67709 0.00026 0.01734 -0.00440 0.02219 1.69928 A10 1.91720 0.00123 0.04102 0.00216 0.04963 1.96684 A11 1.84843 -0.00228 0.05558 -0.00864 0.04782 1.89625 A12 2.04451 -0.00196 -0.12024 -0.01747 -0.14126 1.90325 A13 2.05327 -0.00058 0.00948 -0.00162 0.00181 2.05509 A14 2.03506 0.00254 0.00512 0.01391 0.02027 2.05533 A15 2.17963 -0.00165 -0.00892 -0.00486 -0.01214 2.16749 A16 1.99272 -0.00063 -0.02669 0.00444 -0.02755 1.96516 A17 2.20201 -0.00161 0.00994 -0.00316 0.00806 2.21007 A18 2.04788 0.00296 0.01767 0.01980 0.03902 2.08689 A19 1.95947 0.00267 -0.05732 0.01394 -0.04969 1.90978 A20 1.97689 -0.00127 0.00135 -0.00659 -0.00517 1.97172 A21 1.87226 -0.00197 0.04557 -0.01938 0.02711 1.89937 A22 1.99279 -0.00187 0.00336 -0.00706 -0.00424 1.98855 A23 1.86371 -0.00508 0.06324 -0.03876 0.02917 1.89288 A24 2.18038 -0.00280 -0.00376 -0.01657 -0.02040 2.15997 A25 2.13714 0.00211 0.00086 0.01338 0.01417 2.15131 A26 1.96527 0.00069 0.00267 0.00371 0.00631 1.97158 A27 2.18768 -0.00306 -0.00380 -0.01916 -0.02298 2.16470 A28 2.13582 0.00193 0.00227 0.01246 0.01471 2.15053 A29 1.95875 0.00113 0.00130 0.00728 0.00856 1.96731 A30 1.65765 0.00733 -0.01866 0.01529 -0.01605 1.64160 A31 1.92606 -0.00658 -0.06085 -0.03817 -0.12930 1.79676 A32 2.49870 -0.00803 -0.00278 -0.07457 -0.11518 2.38352 A33 1.99132 0.00116 0.02563 0.02394 0.05593 2.04725 A34 3.84915 -0.00324 0.04692 -0.02597 0.02194 3.87109 A35 4.33091 -0.00725 0.02357 -0.05451 -0.03001 4.30091 D1 -0.02279 0.00019 -0.00870 0.00299 -0.00591 -0.02870 D2 2.93346 0.00154 0.00078 0.04529 0.04673 2.98019 D3 -2.95390 -0.00134 -0.01982 -0.04798 -0.06877 -3.02267 D4 0.00235 0.00001 -0.01034 -0.00567 -0.01613 -0.01378 D5 0.83144 0.00044 0.10575 -0.01704 0.08545 0.91689 D6 3.12022 -0.00091 0.05236 -0.02021 0.03202 -3.13095 D7 -1.21070 0.00634 0.02879 0.03430 0.06202 -1.14867 D8 -2.51531 0.00197 0.11647 0.03348 0.14730 -2.36802 D9 -0.22654 0.00062 0.06307 0.03030 0.09387 -0.13267 D10 1.72573 0.00788 0.03951 0.08481 0.12387 1.84961 D11 3.06477 0.00021 0.01029 0.00433 0.01513 3.07989 D12 -0.10965 0.00021 -0.00743 0.02527 0.01835 -0.09130 D13 0.15222 -0.00111 0.00066 -0.05121 -0.05106 0.10116 D14 -3.02220 -0.00111 -0.01706 -0.03027 -0.04784 -3.07004 D15 -0.76890 0.00005 -0.07451 0.00750 -0.06391 -0.83281 D16 -2.97751 -0.00378 -0.12624 -0.01796 -0.14305 -3.12056 D17 1.15903 -0.00185 -0.01247 -0.00218 -0.01109 1.14794 D18 2.55219 -0.00093 -0.08192 -0.03267 -0.11309 2.43909 D19 0.34357 -0.00476 -0.13365 -0.05813 -0.19224 0.15134 D20 -1.80307 -0.00283 -0.01988 -0.04234 -0.06028 -1.86335 D21 -3.06967 -0.00031 -0.00406 -0.01368 -0.01879 -3.08846 D22 0.12213 -0.00056 0.00300 -0.02948 -0.02753 0.09460 D23 -0.12915 0.00079 0.00294 0.03118 0.03517 -0.09398 D24 3.06265 0.00054 0.01000 0.01538 0.02643 3.08908 D25 0.77631 0.00064 0.06852 0.00055 0.06792 0.84424 D26 -2.54256 0.00225 0.09580 0.04290 0.13968 -2.40288 D27 3.01457 0.00394 0.11801 0.03294 0.14701 -3.12160 D28 -0.30430 0.00554 0.14529 0.07529 0.21876 -0.08553 D29 -1.04530 0.00076 0.03253 0.00687 0.03486 -1.01044 D30 1.91902 0.00236 0.05981 0.04922 0.10661 2.02563 D31 -1.21395 -0.00285 -0.02910 -0.01082 -0.03443 -1.24838 D32 2.40282 0.00722 0.08798 0.11360 0.19281 2.59563 D33 0.83153 -0.00126 -0.05731 -0.00573 -0.05617 0.77536 D34 -1.83489 0.00881 0.05977 0.11870 0.17107 -1.66382 D35 2.97613 -0.00277 -0.03146 -0.02149 -0.05090 2.92522 D36 0.30971 0.00730 0.08561 0.10294 0.17634 0.48605 D37 0.06534 -0.00022 0.03561 -0.01543 0.01790 0.08324 D38 2.89448 0.00302 0.04149 0.06723 0.10825 3.00273 D39 -2.88283 -0.00245 0.00351 -0.06376 -0.06261 -2.94544 D40 -0.05369 0.00079 0.00939 0.01889 0.02773 -0.02595 D41 -0.87455 -0.00062 -0.12120 0.02436 -0.09153 -0.96608 D42 3.12792 0.00041 -0.06613 0.02720 -0.03674 3.09117 D43 1.17269 -0.00467 -0.05405 -0.01536 -0.06917 1.10352 D44 2.55016 -0.00276 -0.12600 -0.04643 -0.16996 2.38020 D45 0.26945 -0.00173 -0.07093 -0.04359 -0.11518 0.15427 D46 -1.68578 -0.00681 -0.05884 -0.08615 -0.14760 -1.83339 D47 0.92252 -0.00190 -0.04165 -0.02121 -0.05804 0.86448 D48 -1.18148 -0.00124 -0.02630 -0.00635 -0.03022 -1.21170 D49 0.20157 0.00232 0.04248 0.01579 0.05142 0.25299 D50 2.54588 -0.00925 -0.17695 -0.14442 -0.30882 2.23706 Item Value Threshold Converged? Maximum Force 0.025904 0.000450 NO RMS Force 0.004858 0.000300 NO Maximum Displacement 0.454574 0.001800 NO RMS Displacement 0.098350 0.001200 NO Predicted change in Energy=-1.556864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.434072 -1.000473 -0.065006 2 6 0 -4.932864 -1.022803 -0.103590 3 6 0 -4.348813 0.287557 0.297815 4 6 0 -5.004587 1.415614 -0.398313 5 6 0 -6.353250 1.447334 -0.410831 6 6 0 -6.966279 0.343661 0.413082 7 6 0 -7.219344 -2.057842 -0.246954 8 6 0 -4.197161 -2.113740 -0.311325 9 1 0 -4.369287 2.216179 -0.778588 10 1 0 -6.975342 2.254716 -0.767122 11 1 0 -8.083631 0.379234 0.459995 12 1 0 -8.291250 -2.028295 -0.160689 13 1 0 -3.123581 -2.127496 -0.290537 14 1 0 -3.247974 0.354959 0.274111 15 1 0 -6.844725 -3.034920 -0.524288 16 1 0 -4.622441 -3.077059 -0.556693 17 16 0 -4.948358 0.268792 2.163242 18 8 0 -6.587618 0.530469 1.765870 19 8 0 -3.907090 0.997011 2.844550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501870 0.000000 3 C 2.477694 1.489726 0.000000 4 C 2.827012 2.457210 1.478900 0.000000 5 C 2.473436 2.865914 2.421782 1.349094 0.000000 6 C 1.522665 2.503787 2.620604 2.378168 1.507558 7 C 1.329581 2.513931 3.746681 4.122251 3.614309 8 C 2.510739 1.332126 2.481991 3.621581 4.164117 9 H 3.888366 3.356225 2.208765 1.090467 2.159277 10 H 3.373751 3.918433 3.449994 2.173474 1.079726 11 H 2.213654 3.494376 3.739462 3.360251 2.212102 12 H 2.124778 3.506142 4.595237 4.766458 3.987281 13 H 3.504340 2.128099 2.771251 4.012908 4.819195 14 H 3.478996 2.209013 1.103155 2.159359 3.362315 15 H 2.125688 2.807279 4.236069 4.817596 4.510545 16 H 2.799281 2.126414 3.482198 4.511677 4.846350 17 S 2.963692 2.609020 1.959496 2.807121 3.160464 18 O 2.391540 2.940364 2.688204 2.823678 2.373520 19 O 4.340633 3.717982 2.680355 3.449042 4.096827 6 7 8 9 10 6 C 0.000000 7 C 2.503378 0.000000 8 C 3.772480 3.023385 0.000000 9 H 3.416251 5.164563 4.358459 0.000000 10 H 2.246129 4.350663 5.197062 2.606365 0.000000 11 H 1.118902 2.680692 4.681293 4.324905 2.500311 12 H 2.776857 1.075778 4.097751 5.811983 4.521455 13 H 4.622556 4.096587 1.073869 4.545052 5.853801 14 H 3.720918 4.675991 2.708905 2.414468 4.311208 15 H 3.508311 1.082560 2.811320 5.810895 5.296818 16 H 4.258564 2.806893 1.081227 5.303932 5.831660 17 S 2.672203 4.047177 3.516282 3.575193 4.079166 18 O 1.417151 3.339145 4.125635 3.773178 3.088593 19 O 3.962012 5.464480 4.440773 3.850600 4.903077 11 12 13 14 15 11 H 0.000000 12 H 2.494905 0.000000 13 H 5.607949 5.170252 0.000000 14 H 4.839289 5.594960 2.548899 0.000000 15 H 3.762998 1.799426 3.837313 5.006529 0.000000 16 H 4.995944 3.836260 1.794183 3.789214 2.222919 17 S 3.569760 4.674633 3.884976 2.543137 4.661924 18 O 1.991541 3.627846 4.826297 3.661880 4.245342 19 O 4.848839 6.115946 4.495020 2.730169 6.019571 16 17 18 19 16 H 0.000000 17 S 4.324233 0.000000 18 O 4.719161 1.706913 0.000000 19 O 5.355206 1.441778 2.926848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536622 0.188484 -0.241811 2 6 0 0.877243 -0.989819 0.415786 3 6 0 -0.459329 -0.637802 0.971612 4 6 0 -0.411884 0.611031 1.762379 5 6 0 0.203155 1.679007 1.213555 6 6 0 0.649328 1.425328 -0.203945 7 6 0 2.671158 0.142038 -0.933516 8 6 0 1.342065 -2.237548 0.374896 9 1 0 -0.961759 0.637394 2.703687 10 1 0 0.218201 2.685201 1.604907 11 1 0 1.116853 2.313448 -0.698520 12 1 0 3.096374 0.989339 -1.442014 13 1 0 0.838507 -3.080947 0.808832 14 1 0 -0.997608 -1.449416 1.489771 15 1 0 3.277391 -0.750628 -1.020491 16 1 0 2.291264 -2.501704 -0.070407 17 16 0 -1.350408 -0.266199 -0.733532 18 8 0 -0.498926 1.188944 -1.000156 19 8 0 -2.716431 -0.647422 -0.473969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4928953 1.0117350 0.8876395 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 350.0529223908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999102 -0.038435 -0.010135 -0.014702 Ang= -4.86 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) = -0.168527567088E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9995 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 0.013455444 -0.003142932 0.007950581 2 6 -0.012105515 -0.003621453 0.003994047 3 6 0.000311464 0.001114081 0.007652395 4 6 -0.003737133 0.011473071 0.003045714 5 6 0.009328409 0.003526880 0.012199486 6 6 -0.017676618 0.002774497 -0.020861474 7 6 0.000307127 -0.002792056 -0.005538086 8 6 -0.000871118 -0.004689142 -0.005368195 9 1 -0.001479883 -0.003241207 -0.002766864 10 1 0.000898252 -0.003126565 -0.004292046 11 1 0.002034941 0.000285797 -0.000807823 12 1 -0.002810839 0.000052679 0.000675783 13 1 0.003172702 0.000313123 0.000297797 14 1 -0.000078903 -0.002208958 0.000877200 15 1 -0.000277905 -0.000092558 -0.000359838 16 1 0.000174660 -0.000365186 0.000183203 17 16 0.001380997 -0.008903131 -0.017205605 18 8 0.016160810 0.003149725 0.021363126 19 8 -0.008186893 0.009493334 -0.001039401 ------------------------------------------------------------------- Cartesian Forces: Max 0.021363126 RMS 0.007350993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015304698 RMS 0.003522832 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.68D-02 DEPred=-1.56D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 4.8573D+00 2.4513D+00 Trust test= 1.08D+00 RLast= 8.17D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.01328 0.01331 0.01334 0.01412 Eigenvalues --- 0.01811 0.02039 0.02148 0.02174 0.02825 Eigenvalues --- 0.03356 0.04499 0.04639 0.06146 0.07631 Eigenvalues --- 0.08175 0.08651 0.10882 0.12155 0.13656 Eigenvalues --- 0.14708 0.15347 0.15633 0.15998 0.16001 Eigenvalues --- 0.16050 0.16386 0.18548 0.19909 0.21058 Eigenvalues --- 0.24544 0.25742 0.33643 0.33710 0.34566 Eigenvalues --- 0.36992 0.37229 0.37230 0.37259 0.37272 Eigenvalues --- 0.37431 0.37504 0.38601 0.38899 0.41194 Eigenvalues --- 0.43635 0.46044 0.47764 0.50399 0.66258 Eigenvalues --- 0.74144 RFO step: Lambda=-7.70710364D-03 EMin= 1.31738781D-02 Quartic linear search produced a step of 0.33514. Iteration 1 RMS(Cart)= 0.06183233 RMS(Int)= 0.00399436 Iteration 2 RMS(Cart)= 0.00393938 RMS(Int)= 0.00181219 Iteration 3 RMS(Cart)= 0.00001748 RMS(Int)= 0.00181213 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00181213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83812 -0.00568 0.01199 -0.01046 0.00097 2.83909 R2 2.87742 0.00719 0.00834 0.01209 0.02034 2.89776 R3 2.51254 0.00461 -0.00497 0.00037 -0.00460 2.50795 R4 2.81517 0.00811 0.00218 0.01700 0.01884 2.83401 R5 2.51735 0.00601 -0.00648 0.00809 0.00162 2.51897 R6 2.79472 0.00367 -0.00237 0.00660 0.00437 2.79909 R7 2.08466 -0.00023 0.00162 0.00010 0.00172 2.08638 R8 3.70291 -0.01073 0.00420 -0.03224 -0.02686 3.67605 R9 2.54942 -0.00674 0.00793 -0.01509 -0.00727 2.54215 R10 2.06068 -0.00228 0.00442 -0.00610 -0.00167 2.05901 R11 2.84887 -0.00061 0.00017 -0.00427 -0.00436 2.84451 R12 2.04039 -0.00144 -0.00145 -0.00362 -0.00507 2.03532 R13 2.11442 -0.00206 0.00947 -0.00852 0.00095 2.11537 R14 2.67803 0.01530 -0.00060 0.04302 0.04167 2.71970 R15 2.03293 0.00286 -0.00141 0.00631 0.00490 2.03782 R16 2.04574 0.00008 -0.00396 -0.00330 -0.00726 2.03848 R17 2.02932 0.00317 -0.00069 0.00792 0.00723 2.03655 R18 2.04322 0.00022 -0.00388 -0.00221 -0.00608 2.03714 R19 3.22560 -0.01038 -0.05530 -0.02909 -0.08403 3.14156 R20 2.72456 -0.00161 0.01370 0.00281 0.01651 2.74107 A1 1.95041 0.00133 -0.00587 0.01397 0.00729 1.95770 A2 2.18342 -0.00081 0.00549 0.00022 0.00430 2.18773 A3 2.13952 -0.00021 0.00377 -0.00602 -0.00369 2.13582 A4 1.95183 -0.00150 -0.00589 0.00045 -0.00611 1.94572 A5 2.17513 0.00003 0.00055 0.00325 0.00300 2.17813 A6 2.14819 0.00170 0.00780 0.00206 0.00904 2.15723 A7 1.95008 0.00157 -0.01373 0.01637 0.00220 1.95227 A8 2.02549 -0.00014 0.01701 -0.00166 0.01488 2.04037 A9 1.69928 0.00138 0.00744 0.00358 0.01303 1.71231 A10 1.96684 -0.00043 0.01663 -0.00689 0.00945 1.97629 A11 1.89625 -0.00286 0.01603 -0.03684 -0.02083 1.87542 A12 1.90325 0.00039 -0.04734 0.02407 -0.02406 1.87920 A13 2.05509 -0.00071 0.00061 -0.00225 -0.00173 2.05336 A14 2.05533 0.00093 0.00679 0.00725 0.01269 2.06802 A15 2.16749 -0.00001 -0.00407 -0.00113 -0.00654 2.16095 A16 1.96516 0.00265 -0.00923 0.02364 0.01259 1.97775 A17 2.21007 -0.00180 0.00270 -0.00977 -0.00974 2.20034 A18 2.08689 -0.00013 0.01308 0.00265 0.01337 2.10027 A19 1.90978 0.00116 -0.01665 0.01859 0.00187 1.91165 A20 1.97172 0.00038 -0.00173 0.01035 0.00841 1.98013 A21 1.89937 -0.00115 0.00909 -0.02523 -0.01673 1.88264 A22 1.98855 0.00045 -0.00142 0.00637 0.00407 1.99262 A23 1.89288 -0.00372 0.00978 -0.02959 -0.01912 1.87376 A24 2.15997 -0.00030 -0.00684 -0.00693 -0.01377 2.14620 A25 2.15131 0.00045 0.00475 0.00438 0.00912 2.16042 A26 1.97158 -0.00015 0.00211 0.00235 0.00445 1.97603 A27 2.16470 -0.00073 -0.00770 -0.00925 -0.01696 2.14774 A28 2.15053 0.00068 0.00493 0.00588 0.01079 2.16132 A29 1.96731 0.00007 0.00287 0.00358 0.00643 1.97374 A30 1.64160 0.00660 -0.00538 0.03278 0.02434 1.66594 A31 1.79676 0.00015 -0.04333 0.01949 -0.03571 1.76105 A32 2.38352 -0.01018 -0.03860 -0.07324 -0.11931 2.26421 A33 2.04725 -0.00477 0.01874 -0.00928 0.01132 2.05857 A34 3.87109 -0.00077 0.00735 -0.01489 -0.00832 3.86277 A35 4.30091 -0.00265 -0.01006 -0.00801 -0.01772 4.28318 D1 -0.02870 0.00021 -0.00198 -0.00036 -0.00213 -0.03084 D2 2.98019 0.00226 0.01566 0.04715 0.06285 3.04304 D3 -3.02267 -0.00216 -0.02305 -0.06081 -0.08396 -3.10663 D4 -0.01378 -0.00011 -0.00540 -0.01330 -0.01898 -0.03276 D5 0.91689 -0.00286 0.02864 -0.04211 -0.01323 0.90366 D6 -3.13095 -0.00102 0.01073 -0.01037 0.00046 -3.13049 D7 -1.14867 0.00163 0.02079 -0.00236 0.01818 -1.13049 D8 -2.36802 -0.00063 0.04936 0.01714 0.06654 -2.30148 D9 -0.13267 0.00122 0.03146 0.04887 0.08023 -0.05244 D10 1.84961 0.00387 0.04151 0.05688 0.09796 1.94756 D11 3.07989 0.00099 0.00507 0.02997 0.03513 3.11502 D12 -0.09130 0.00106 0.00615 0.02103 0.02727 -0.06403 D13 0.10116 -0.00174 -0.01711 -0.03838 -0.05558 0.04558 D14 -3.07004 -0.00166 -0.01603 -0.04732 -0.06343 -3.13347 D15 -0.83281 0.00174 -0.02142 0.02484 0.00375 -0.82906 D16 -3.12056 0.00094 -0.04794 0.02023 -0.02727 3.13535 D17 1.14794 -0.00030 -0.00372 -0.00958 -0.01254 1.13540 D18 2.43909 -0.00013 -0.03790 -0.02193 -0.05981 2.37929 D19 0.15134 -0.00093 -0.06443 -0.02653 -0.09082 0.06052 D20 -1.86335 -0.00217 -0.02020 -0.05634 -0.07609 -1.93944 D21 -3.08846 -0.00088 -0.00630 -0.02741 -0.03410 -3.12256 D22 0.09460 -0.00122 -0.00923 -0.03414 -0.04376 0.05084 D23 -0.09398 0.00114 0.01179 0.02516 0.03735 -0.05664 D24 3.08908 0.00080 0.00886 0.01843 0.02769 3.11677 D25 0.84424 -0.00060 0.02276 -0.00917 0.01383 0.85807 D26 -2.40288 0.00146 0.04681 0.02928 0.07665 -2.32623 D27 -3.12160 0.00028 0.04927 -0.00259 0.04657 -3.07503 D28 -0.08553 0.00233 0.07332 0.03586 0.10939 0.02386 D29 -1.01044 -0.00148 0.01168 -0.00210 0.00827 -1.00217 D30 2.02563 0.00057 0.03573 0.03634 0.07109 2.09672 D31 -1.24838 -0.00048 -0.01154 0.03028 0.02053 -1.22785 D32 2.59563 0.00771 0.06462 0.08862 0.15166 2.74729 D33 0.77536 0.00097 -0.01882 0.03850 0.02206 0.79742 D34 -1.66382 0.00916 0.05733 0.09684 0.15320 -1.51062 D35 2.92522 -0.00112 -0.01706 0.02183 0.00649 2.93171 D36 0.48605 0.00706 0.05910 0.08017 0.13763 0.62367 D37 0.08324 -0.00089 0.00600 -0.02750 -0.02207 0.06118 D38 3.00273 0.00291 0.03628 0.05937 0.09412 3.09685 D39 -2.94544 -0.00315 -0.02098 -0.06918 -0.08980 -3.03524 D40 -0.02595 0.00065 0.00929 0.01769 0.02639 0.00043 D41 -0.96608 0.00296 -0.03067 0.05574 0.02559 -0.94049 D42 3.09117 0.00113 -0.01231 0.02136 0.00938 3.10055 D43 1.10352 0.00007 -0.02318 0.01871 -0.00426 1.09926 D44 2.38020 -0.00027 -0.05696 -0.02229 -0.07992 2.30028 D45 0.15427 -0.00210 -0.03860 -0.05668 -0.09614 0.05813 D46 -1.83339 -0.00316 -0.04947 -0.05932 -0.10977 -1.94316 D47 0.86448 0.00077 -0.01945 0.03625 0.01829 0.88276 D48 -1.21170 0.00217 -0.01013 0.04531 0.03578 -1.17592 D49 0.25299 -0.00160 0.01723 -0.04757 -0.03294 0.22005 D50 2.23706 0.00095 -0.10350 -0.01811 -0.11380 2.12326 Item Value Threshold Converged? Maximum Force 0.015305 0.000450 NO RMS Force 0.003523 0.000300 NO Maximum Displacement 0.401475 0.001800 NO RMS Displacement 0.061693 0.001200 NO Predicted change in Energy=-6.459651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.429518 -1.022820 -0.020711 2 6 0 -4.928126 -1.055481 -0.064366 3 6 0 -4.338325 0.265210 0.331859 4 6 0 -4.996729 1.394439 -0.364805 5 6 0 -6.341338 1.434898 -0.355744 6 6 0 -6.965127 0.332236 0.457151 7 6 0 -7.227769 -2.050413 -0.281805 8 6 0 -4.198404 -2.136824 -0.338308 9 1 0 -4.370052 2.162124 -0.817713 10 1 0 -6.955347 2.209571 -0.783415 11 1 0 -8.082470 0.376610 0.508602 12 1 0 -8.302426 -1.990295 -0.215642 13 1 0 -3.120741 -2.132435 -0.345372 14 1 0 -3.236747 0.339145 0.336610 15 1 0 -6.875316 -3.015017 -0.611881 16 1 0 -4.618966 -3.093741 -0.602007 17 16 0 -4.939793 0.290409 2.181651 18 8 0 -6.547145 0.515818 1.822028 19 8 0 -3.983329 1.209463 2.768599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502381 0.000000 3 C 2.481211 1.499695 0.000000 4 C 2.830975 2.469226 1.481214 0.000000 5 C 2.482015 2.878204 2.419303 1.345248 0.000000 6 C 1.533429 2.519348 2.630642 2.382956 1.505249 7 C 1.327148 2.515060 3.753342 4.105049 3.597029 8 C 2.513910 1.332981 2.497692 3.620475 4.165293 9 H 3.875626 3.351412 2.218289 1.089583 2.151335 10 H 3.362523 3.909888 3.445748 2.162374 1.077046 11 H 2.229535 3.511277 3.749969 3.364612 2.213281 12 H 2.117024 3.504663 4.593599 4.733530 3.949360 13 H 3.504947 2.122601 2.773058 3.994815 4.806060 14 H 3.489472 2.228571 1.104067 2.168678 3.364300 15 H 2.125339 2.816221 4.252864 4.799315 4.489151 16 H 2.811533 2.130525 3.497630 4.510291 4.851369 17 S 2.965510 2.618425 1.945283 2.776069 3.116497 18 O 2.403524 2.940865 2.676246 2.820993 2.372710 19 O 4.329801 3.748107 2.637298 3.298396 3.920784 6 7 8 9 10 6 C 0.000000 7 C 2.508396 0.000000 8 C 3.792594 3.031124 0.000000 9 H 3.421722 5.118516 4.329000 0.000000 10 H 2.250219 4.298056 5.166237 2.585958 0.000000 11 H 1.119407 2.691783 4.703252 4.327727 2.509873 12 H 2.763181 1.078369 4.108469 5.750534 4.447006 13 H 4.636588 4.108339 1.077695 4.497457 5.809398 14 H 3.730335 4.692620 2.740569 2.437230 4.310561 15 H 3.514967 1.078719 2.830534 5.755128 5.228015 16 H 4.285278 2.827881 1.078008 5.266175 5.797991 17 S 2.660382 4.096694 3.576494 3.581076 4.066603 18 O 1.439202 3.387463 4.149716 3.797142 3.134288 19 O 3.873428 5.518890 4.571298 3.730784 4.738134 11 12 13 14 15 11 H 0.000000 12 H 2.484984 0.000000 13 H 5.625241 5.185258 0.000000 14 H 4.848920 5.602890 2.566566 0.000000 15 H 3.770389 1.801029 3.866110 5.038772 0.000000 16 H 5.027191 3.864550 1.798513 3.817884 2.257744 17 S 3.561312 4.717619 3.945246 2.511358 4.740876 18 O 2.025263 3.676100 4.842635 3.632687 4.300977 19 O 4.754386 6.148068 4.648565 2.688757 6.134937 16 17 18 19 16 H 0.000000 17 S 4.393649 0.000000 18 O 4.756336 1.662444 0.000000 19 O 5.502961 1.450514 2.819626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526124 0.272529 -0.243616 2 6 0 0.940690 -0.992603 0.316613 3 6 0 -0.427164 -0.759805 0.885704 4 6 0 -0.463455 0.432382 1.763980 5 6 0 0.072064 1.572397 1.291458 6 6 0 0.560228 1.457874 -0.127821 7 6 0 2.704459 0.372283 -0.846027 8 6 0 1.517197 -2.192579 0.249239 9 1 0 -0.954683 0.349279 2.732990 10 1 0 0.084558 2.523917 1.795919 11 1 0 0.970885 2.410047 -0.549486 12 1 0 3.077556 1.297334 -1.255855 13 1 0 1.063536 -3.085830 0.646379 14 1 0 -0.944225 -1.634627 1.317327 15 1 0 3.397950 -0.447810 -0.946784 16 1 0 2.490915 -2.367493 -0.178987 17 16 0 -1.337077 -0.293286 -0.769151 18 8 0 -0.584181 1.177300 -0.954203 19 8 0 -2.712585 -0.593189 -0.419832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5366815 1.0027647 0.8813820 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 350.3206552014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 -0.034425 0.001709 -0.025120 Ang= -4.89 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) = -0.244273793286E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9993 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 0.013523358 0.005655518 0.006363747 2 6 -0.010715883 0.002484135 0.001295542 3 6 -0.002496051 -0.004144348 0.007842570 4 6 0.001383285 0.006314552 -0.000788266 5 6 0.004090665 -0.001562993 0.005316649 6 6 -0.009489092 0.000782249 -0.011698684 7 6 -0.003372252 -0.002022338 -0.004492599 8 6 0.000826589 -0.000062836 -0.002536215 9 1 -0.000268115 -0.002130532 0.000158594 10 1 -0.000781535 -0.000798659 -0.001203665 11 1 0.004835955 -0.000254142 0.001284290 12 1 -0.002253278 -0.000957482 0.000505529 13 1 0.001730127 -0.000515125 0.000050417 14 1 -0.000876239 -0.003009526 -0.001683988 15 1 0.000488348 -0.001724989 0.000060412 16 1 -0.000505014 -0.001083234 0.000183861 17 16 0.016967687 -0.003338064 -0.010566066 18 8 -0.003866646 0.001122913 0.008610559 19 8 -0.009221908 0.005244899 0.001297315 ------------------------------------------------------------------- Cartesian Forces: Max 0.016967687 RMS 0.005125867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007505279 RMS 0.002323259 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.57D-03 DEPred=-6.46D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 4.8573D+00 1.5012D+00 Trust test= 1.17D+00 RLast= 5.00D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01250 0.01328 0.01329 0.01332 0.01489 Eigenvalues --- 0.01793 0.02019 0.02136 0.02163 0.02822 Eigenvalues --- 0.03228 0.04299 0.04626 0.05765 0.06690 Eigenvalues --- 0.07797 0.09028 0.11076 0.12055 0.13816 Eigenvalues --- 0.14670 0.15609 0.15867 0.15999 0.16004 Eigenvalues --- 0.16099 0.16486 0.18284 0.19982 0.21019 Eigenvalues --- 0.24892 0.28796 0.33633 0.33736 0.34505 Eigenvalues --- 0.36193 0.37094 0.37230 0.37230 0.37309 Eigenvalues --- 0.37384 0.37460 0.38121 0.38727 0.41058 Eigenvalues --- 0.43680 0.46198 0.48759 0.50541 0.65383 Eigenvalues --- 0.73038 RFO step: Lambda=-4.48361917D-03 EMin= 1.24980996D-02 Quartic linear search produced a step of 0.65066. Iteration 1 RMS(Cart)= 0.06355026 RMS(Int)= 0.00420159 Iteration 2 RMS(Cart)= 0.00443907 RMS(Int)= 0.00075259 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00075255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83909 -0.00600 0.00063 -0.02072 -0.01989 2.81920 R2 2.89776 0.00006 0.01324 -0.00676 0.00693 2.90469 R3 2.50795 0.00751 -0.00299 0.01667 0.01368 2.52163 R4 2.83401 -0.00025 0.01226 -0.00491 0.00705 2.84106 R5 2.51897 0.00294 0.00105 -0.00306 -0.00201 2.51696 R6 2.79909 0.00122 0.00284 0.00135 0.00386 2.80295 R7 2.08638 -0.00108 0.00112 -0.00306 -0.00194 2.08445 R8 3.67605 -0.00669 -0.01748 -0.02201 -0.03954 3.63651 R9 2.54215 -0.00127 -0.00473 0.00561 0.00068 2.54283 R10 2.05901 -0.00172 -0.00109 -0.00361 -0.00470 2.05432 R11 2.84451 -0.00181 -0.00284 -0.00441 -0.00710 2.83741 R12 2.03532 0.00035 -0.00330 0.00397 0.00068 2.03600 R13 2.11537 -0.00478 0.00062 -0.01665 -0.01603 2.09935 R14 2.71970 0.00516 0.02711 0.01431 0.04146 2.76116 R15 2.03782 0.00222 0.00319 0.00483 0.00802 2.04584 R16 2.03848 0.00168 -0.00472 0.00429 -0.00044 2.03805 R17 2.03655 0.00173 0.00470 0.00309 0.00779 2.04434 R18 2.03714 0.00111 -0.00396 0.00226 -0.00170 2.03544 R19 3.14156 0.00324 -0.05468 0.01969 -0.03498 3.10659 R20 2.74107 -0.00223 0.01074 -0.00062 0.01012 2.75120 A1 1.95770 0.00219 0.00475 0.01072 0.01496 1.97267 A2 2.18773 -0.00117 0.00280 -0.00614 -0.00544 2.18229 A3 2.13582 -0.00095 -0.00240 -0.00315 -0.00765 2.12817 A4 1.94572 0.00018 -0.00398 0.00829 0.00362 1.94933 A5 2.17813 0.00002 0.00195 -0.00372 -0.00299 2.17514 A6 2.15723 -0.00014 0.00588 -0.00320 0.00147 2.15870 A7 1.95227 -0.00056 0.00143 -0.00157 0.00048 1.95275 A8 2.04037 0.00029 0.00968 -0.00936 0.00019 2.04056 A9 1.71231 0.00153 0.00848 0.01709 0.02506 1.73737 A10 1.97629 -0.00064 0.00615 -0.00552 -0.00008 1.97621 A11 1.87542 -0.00070 -0.01356 -0.02244 -0.03602 1.83940 A12 1.87920 0.00034 -0.01565 0.02514 0.00958 1.88878 A13 2.05336 -0.00082 -0.00112 -0.00565 -0.00662 2.04675 A14 2.06802 -0.00050 0.00825 -0.00363 0.00345 2.07147 A15 2.16095 0.00135 -0.00426 0.00945 0.00402 2.16497 A16 1.97775 0.00149 0.00819 0.01429 0.02110 1.99885 A17 2.20034 -0.00005 -0.00634 -0.00152 -0.01120 2.18914 A18 2.10027 -0.00128 0.00870 -0.01047 -0.00510 2.09517 A19 1.91165 -0.00108 0.00122 -0.00172 -0.00013 1.91152 A20 1.98013 0.00092 0.00547 0.00887 0.01397 1.99410 A21 1.88264 -0.00033 -0.01089 -0.01109 -0.02235 1.86029 A22 1.99262 0.00115 0.00265 0.01153 0.01349 2.00611 A23 1.87376 -0.00020 -0.01244 -0.00246 -0.01537 1.85840 A24 2.14620 0.00121 -0.00896 0.00726 -0.00262 2.14358 A25 2.16042 -0.00047 0.00593 -0.00337 0.00165 2.16207 A26 1.97603 -0.00070 0.00290 -0.00133 0.00065 1.97668 A27 2.14774 0.00072 -0.01104 0.00326 -0.00802 2.13972 A28 2.16132 -0.00042 0.00702 -0.00437 0.00241 2.16374 A29 1.97374 -0.00028 0.00418 0.00200 0.00594 1.97968 A30 1.66594 0.00289 0.01583 0.01849 0.03289 1.69883 A31 1.76105 0.00532 -0.02324 0.05381 0.03073 1.79179 A32 2.26421 -0.00724 -0.07763 -0.05462 -0.13237 2.13185 A33 2.05857 -0.00404 0.00736 -0.01053 -0.00473 2.05383 A34 3.86277 0.00059 -0.00541 -0.00222 -0.00838 3.85439 A35 4.28318 0.00040 -0.01153 0.01129 -0.00035 4.28284 D1 -0.03084 0.00024 -0.00139 -0.00391 -0.00498 -0.03582 D2 3.04304 0.00114 0.04090 0.01807 0.05886 3.10190 D3 -3.10663 -0.00090 -0.05463 -0.02807 -0.08272 3.09383 D4 -0.03276 0.00000 -0.01235 -0.00609 -0.01887 -0.05163 D5 0.90366 -0.00118 -0.00861 -0.01497 -0.02326 0.88040 D6 -3.13049 0.00022 0.00030 0.00635 0.00671 -3.12378 D7 -1.13049 -0.00018 0.01183 -0.00494 0.00706 -1.12343 D8 -2.30148 -0.00010 0.04330 0.00821 0.05180 -2.24967 D9 -0.05244 0.00130 0.05220 0.02953 0.08178 0.02934 D10 1.94756 0.00090 0.06374 0.01824 0.08212 2.02969 D11 3.11502 0.00011 0.02286 -0.02409 -0.00165 3.11337 D12 -0.06403 0.00120 0.01774 0.06589 0.08318 0.01914 D13 0.04558 -0.00124 -0.03616 -0.05105 -0.08676 -0.04118 D14 -3.13347 -0.00015 -0.04127 0.03892 -0.00193 -3.13540 D15 -0.82906 0.00024 0.00244 0.00873 0.01092 -0.81815 D16 3.13535 0.00151 -0.01774 0.02828 0.01034 -3.13749 D17 1.13540 0.00003 -0.00816 -0.00856 -0.01712 1.11828 D18 2.37929 -0.00065 -0.03891 -0.01290 -0.05201 2.32727 D19 0.06052 0.00061 -0.05909 0.00665 -0.05259 0.00793 D20 -1.93944 -0.00086 -0.04951 -0.03020 -0.08005 -2.01948 D21 -3.12256 -0.00035 -0.02219 -0.00212 -0.02425 3.13637 D22 0.05084 -0.00091 -0.02847 -0.03877 -0.06719 -0.01634 D23 -0.05664 0.00067 0.02430 0.02286 0.04709 -0.00954 D24 3.11677 0.00011 0.01802 -0.01380 0.00416 3.12093 D25 0.85807 -0.00022 0.00900 -0.00156 0.00742 0.86548 D26 -2.32623 0.00077 0.04987 0.00282 0.05253 -2.27370 D27 -3.07503 -0.00097 0.03030 -0.02233 0.00809 -3.06694 D28 0.02386 0.00002 0.07118 -0.01796 0.05320 0.07706 D29 -1.00217 -0.00139 0.00538 -0.00931 -0.00353 -1.00570 D30 2.09672 -0.00040 0.04625 -0.00493 0.04159 2.13830 D31 -1.22785 0.00202 0.01336 0.05034 0.06435 -1.16351 D32 2.74729 0.00710 0.09868 0.08563 0.18438 2.93167 D33 0.79742 0.00183 0.01436 0.04879 0.06358 0.86100 D34 -1.51062 0.00691 0.09968 0.08408 0.18361 -1.32701 D35 2.93171 0.00086 0.00422 0.04369 0.04840 2.98012 D36 0.62367 0.00594 0.08955 0.07898 0.16844 0.79211 D37 0.06118 -0.00047 -0.01436 -0.01676 -0.03107 0.03011 D38 3.09685 0.00123 0.06124 0.00781 0.06786 -3.11848 D39 -3.03524 -0.00147 -0.05843 -0.02102 -0.07879 -3.11403 D40 0.00043 0.00023 0.01717 0.00355 0.02013 0.02056 D41 -0.94049 0.00207 0.01665 0.02749 0.04386 -0.89663 D42 3.10055 0.00079 0.00610 0.00754 0.01346 3.11401 D43 1.09926 0.00099 -0.00277 0.01206 0.00916 1.10841 D44 2.30028 0.00040 -0.05200 0.00399 -0.04873 2.25155 D45 0.05813 -0.00087 -0.06255 -0.01596 -0.07913 -0.02099 D46 -1.94316 -0.00067 -0.07143 -0.01143 -0.08343 -2.02659 D47 0.88276 0.00087 0.01190 0.04661 0.05828 0.94104 D48 -1.17592 0.00241 0.02328 0.05576 0.07747 -1.09845 D49 0.22005 -0.00273 -0.02143 -0.06373 -0.08580 0.13425 D50 2.12326 0.00432 -0.07405 0.00497 -0.06925 2.05401 Item Value Threshold Converged? Maximum Force 0.007505 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.426782 0.001800 NO RMS Displacement 0.062874 0.001200 NO Predicted change in Energy=-4.140757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.418461 -1.034954 0.012745 2 6 0 -4.928048 -1.080744 -0.034307 3 6 0 -4.319106 0.237497 0.355194 4 6 0 -4.976466 1.375074 -0.333173 5 6 0 -6.320545 1.425923 -0.294082 6 6 0 -6.963506 0.319989 0.492042 7 6 0 -7.226971 -2.039339 -0.330937 8 6 0 -4.214128 -2.152801 -0.373445 9 1 0 -4.354009 2.110530 -0.836594 10 1 0 -6.931008 2.178850 -0.764439 11 1 0 -8.071658 0.370742 0.551886 12 1 0 -8.305281 -1.975591 -0.258627 13 1 0 -3.132673 -2.147951 -0.401075 14 1 0 -3.217933 0.301009 0.345974 15 1 0 -6.878912 -3.003635 -0.665790 16 1 0 -4.644946 -3.104570 -0.635531 17 16 0 -4.912113 0.335164 2.183298 18 8 0 -6.520110 0.482401 1.874777 19 8 0 -4.121794 1.435306 2.716815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491858 0.000000 3 C 2.478647 1.503423 0.000000 4 C 2.829707 2.474411 1.483258 0.000000 5 C 2.481863 2.879221 2.416542 1.345609 0.000000 6 C 1.537098 2.526298 2.649223 2.396353 1.501491 7 C 1.334390 2.508374 3.756386 4.089376 3.582040 8 C 2.501561 1.331917 2.501091 3.609526 4.153379 9 H 3.857124 3.340272 2.220322 1.087097 2.151806 10 H 3.345931 3.894854 3.441578 2.156914 1.077404 11 H 2.236004 3.511796 3.760065 3.372273 2.212569 12 H 2.125684 3.500968 4.600449 4.723720 3.938367 13 H 3.493767 2.120571 2.769463 3.976919 4.790256 14 H 3.484138 2.231221 1.103041 2.169630 3.361742 15 H 2.132634 2.811076 4.254404 4.785711 4.480059 16 H 2.801594 2.130138 3.501017 4.502059 4.842478 17 S 2.976173 2.631125 1.924360 2.723634 3.051368 18 O 2.404135 2.936441 2.685802 2.838089 2.373607 19 O 4.323062 3.814345 2.655360 3.168047 3.728283 6 7 8 9 10 6 C 0.000000 7 C 2.512596 0.000000 8 C 3.797741 3.015278 0.000000 9 H 3.432314 5.072574 4.290695 0.000000 10 H 2.243916 4.250722 5.128109 2.578913 0.000000 11 H 1.110927 2.702103 4.701599 4.333087 2.510587 12 H 2.762889 1.082611 4.096599 5.713404 4.404981 13 H 4.643669 4.096338 1.081819 4.451516 5.768932 14 H 3.748468 4.691249 2.744294 2.442028 4.306533 15 H 3.520541 1.078488 2.812554 5.706049 5.183685 16 H 4.286578 2.809688 1.077106 5.227078 5.758231 17 S 2.658719 4.161515 3.635118 3.547273 4.020481 18 O 1.461142 3.424033 4.161291 3.833318 3.164212 19 O 3.777416 5.568131 4.736322 3.624440 4.534718 11 12 13 14 15 11 H 0.000000 12 H 2.493349 0.000000 13 H 5.625435 5.177439 0.000000 14 H 4.858591 5.606208 2.561787 0.000000 15 H 3.780449 1.804767 3.851828 5.034591 0.000000 16 H 5.022958 3.848988 1.804732 3.820692 2.236450 17 S 3.556050 4.776628 4.001406 2.499434 4.809696 18 O 2.042011 3.712139 4.855202 3.643421 4.328472 19 O 4.628352 6.163526 4.851735 2.779296 6.224783 16 17 18 19 16 H 0.000000 17 S 4.455215 0.000000 18 O 4.762799 1.643934 0.000000 19 O 5.667662 1.455870 2.714586 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508773 0.357851 -0.233072 2 6 0 1.012224 -0.975528 0.215459 3 6 0 -0.374174 -0.887512 0.790293 4 6 0 -0.503574 0.233891 1.752461 5 6 0 -0.060417 1.440903 1.355728 6 6 0 0.473424 1.478635 -0.047150 7 6 0 2.722519 0.594256 -0.734598 8 6 0 1.701278 -2.111286 0.119224 9 1 0 -0.943251 0.037184 2.727022 10 1 0 -0.071498 2.337551 1.952972 11 1 0 0.815783 2.477853 -0.391404 12 1 0 3.037038 1.573324 -1.073051 13 1 0 1.310400 -3.060752 0.459899 14 1 0 -0.824645 -1.826570 1.153537 15 1 0 3.470444 -0.168348 -0.883524 16 1 0 2.687284 -2.182694 -0.308385 17 16 0 -1.335515 -0.326907 -0.779645 18 8 0 -0.649062 1.159615 -0.926460 19 8 0 -2.725141 -0.502654 -0.382642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5937175 0.9903501 0.8734360 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 350.6224103829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 -0.036104 0.001355 -0.024735 Ang= -5.02 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) = -0.293090581652E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9992 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 0.000005484 0.001909904 -0.000217580 2 6 -0.006753498 0.006992694 -0.001082689 3 6 -0.003327824 -0.002447476 0.008260547 4 6 -0.000179422 0.002064961 -0.003689674 5 6 0.002666692 -0.003185157 -0.002484417 6 6 0.001341620 -0.000439958 0.000001644 7 6 -0.000703229 0.002750599 0.004582027 8 6 0.004913367 -0.001131103 0.001175544 9 1 0.000274415 -0.000136251 0.001687018 10 1 -0.001102670 0.001161402 0.001090150 11 1 0.002660056 -0.000438192 0.001725247 12 1 0.000111035 -0.000281280 -0.001507874 13 1 -0.000123377 -0.000981294 -0.000734838 14 1 -0.000433759 -0.003352642 -0.001921385 15 1 0.000492665 -0.000740440 -0.001422788 16 1 -0.000400783 -0.001158853 -0.000801779 17 16 0.022867958 -0.000885606 -0.000744951 18 8 -0.015148137 -0.001139246 -0.003674117 19 8 -0.007160593 0.001437939 -0.000240085 ------------------------------------------------------------------- Cartesian Forces: Max 0.022867958 RMS 0.004485285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011431919 RMS 0.001936860 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.88D-03 DEPred=-4.14D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 4.8573D+00 1.5205D+00 Trust test= 1.18D+00 RLast= 5.07D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01093 0.01328 0.01330 0.01331 0.01596 Eigenvalues --- 0.01789 0.02018 0.02131 0.02159 0.02767 Eigenvalues --- 0.02844 0.04101 0.04519 0.05551 0.06923 Eigenvalues --- 0.07897 0.09135 0.11345 0.12199 0.14013 Eigenvalues --- 0.14585 0.15507 0.16000 0.16002 0.16012 Eigenvalues --- 0.16112 0.16153 0.18340 0.20037 0.21160 Eigenvalues --- 0.24975 0.28261 0.33620 0.33729 0.34661 Eigenvalues --- 0.36553 0.37063 0.37230 0.37230 0.37287 Eigenvalues --- 0.37371 0.38108 0.38536 0.39559 0.41238 Eigenvalues --- 0.43768 0.46605 0.49252 0.50463 0.64638 Eigenvalues --- 0.73335 RFO step: Lambda=-3.30600387D-03 EMin= 1.09255327D-02 Quartic linear search produced a step of 0.41013. Iteration 1 RMS(Cart)= 0.06046668 RMS(Int)= 0.00390013 Iteration 2 RMS(Cart)= 0.00409120 RMS(Int)= 0.00074042 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00074039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81920 -0.00084 -0.00816 -0.00676 -0.01473 2.80447 R2 2.90469 -0.00373 0.00284 -0.00741 -0.00442 2.90027 R3 2.52163 -0.00167 0.00561 -0.00878 -0.00316 2.51847 R4 2.84106 -0.00254 0.00289 -0.00057 0.00232 2.84338 R5 2.51696 0.00508 -0.00083 0.01622 0.01540 2.53235 R6 2.80295 0.00152 0.00158 0.00484 0.00605 2.80900 R7 2.08445 -0.00061 -0.00079 -0.00140 -0.00219 2.08226 R8 3.63651 -0.00344 -0.01622 -0.01242 -0.02872 3.60780 R9 2.54283 -0.00096 0.00028 -0.00359 -0.00367 2.53916 R10 2.05432 -0.00072 -0.00193 -0.00291 -0.00484 2.04948 R11 2.83741 -0.00010 -0.00291 0.00010 -0.00275 2.83466 R12 2.03600 0.00096 0.00028 0.00321 0.00349 2.03949 R13 2.09935 -0.00258 -0.00657 -0.00847 -0.01504 2.08431 R14 2.76116 -0.00352 0.01700 0.00168 0.01886 2.78002 R15 2.04584 -0.00023 0.00329 0.00014 0.00343 2.04927 R16 2.03805 0.00126 -0.00018 0.00304 0.00286 2.04091 R17 2.04434 -0.00011 0.00320 0.00111 0.00431 2.04865 R18 2.03544 0.00138 -0.00070 0.00371 0.00301 2.03845 R19 3.10659 0.01143 -0.01435 0.02978 0.01563 3.12222 R20 2.75120 -0.00289 0.00415 -0.00849 -0.00433 2.74686 A1 1.97267 0.00078 0.00614 -0.00051 0.00509 1.97776 A2 2.18229 0.00051 -0.00223 0.00451 0.00155 2.18384 A3 2.12817 -0.00129 -0.00314 -0.00415 -0.00802 2.12015 A4 1.94933 0.00053 0.00148 0.00430 0.00539 1.95472 A5 2.17514 0.00121 -0.00123 0.00401 0.00230 2.17745 A6 2.15870 -0.00174 0.00060 -0.00827 -0.00818 2.15053 A7 1.95275 -0.00174 0.00020 -0.00588 -0.00513 1.94762 A8 2.04056 0.00001 0.00008 -0.01244 -0.01275 2.02781 A9 1.73737 0.00114 0.01028 0.01955 0.02928 1.76665 A10 1.97621 -0.00001 -0.00003 -0.00104 -0.00132 1.97489 A11 1.83940 0.00151 -0.01477 -0.00513 -0.02024 1.81916 A12 1.88878 -0.00048 0.00393 0.00945 0.01394 1.90272 A13 2.04675 -0.00028 -0.00271 -0.00585 -0.00888 2.03787 A14 2.07147 -0.00064 0.00141 -0.00060 0.00077 2.07224 A15 2.16497 0.00092 0.00165 0.00648 0.00808 2.17305 A16 1.99885 0.00049 0.00865 0.00652 0.01469 2.01354 A17 2.18914 0.00054 -0.00459 -0.00021 -0.00559 2.18355 A18 2.09517 -0.00103 -0.00209 -0.00638 -0.00929 2.08589 A19 1.91152 -0.00116 -0.00005 -0.00401 -0.00375 1.90778 A20 1.99410 0.00032 0.00573 0.00391 0.00951 2.00361 A21 1.86029 0.00041 -0.00917 -0.00625 -0.01593 1.84436 A22 2.00611 0.00071 0.00553 0.00680 0.01185 2.01797 A23 1.85840 0.00159 -0.00630 0.01068 0.00401 1.86241 A24 2.14358 0.00115 -0.00107 0.00777 0.00341 2.14699 A25 2.16207 -0.00064 0.00068 -0.00092 -0.00353 2.15855 A26 1.97668 -0.00044 0.00027 -0.00013 -0.00317 1.97351 A27 2.13972 0.00145 -0.00329 0.00794 0.00424 2.14396 A28 2.16374 -0.00053 0.00099 -0.00196 -0.00139 2.16235 A29 1.97968 -0.00091 0.00244 -0.00541 -0.00339 1.97630 A30 1.69883 -0.00139 0.01349 -0.00227 0.00946 1.70829 A31 1.79179 0.00452 0.01260 0.02520 0.03918 1.83097 A32 2.13185 -0.00388 -0.05429 -0.05832 -0.11197 2.01988 A33 2.05383 -0.00139 -0.00194 -0.00149 -0.00567 2.04816 A34 3.85439 0.00073 -0.00344 -0.00234 -0.00642 3.84797 A35 4.28284 0.00172 -0.00014 0.01640 0.01600 4.29884 D1 -0.03582 0.00035 -0.00204 -0.00358 -0.00569 -0.04151 D2 3.10190 0.00035 0.02414 0.00694 0.03095 3.13285 D3 3.09383 0.00016 -0.03392 -0.01690 -0.05096 3.04288 D4 -0.05163 0.00016 -0.00774 -0.00637 -0.01431 -0.06594 D5 0.88040 0.00037 -0.00954 0.00259 -0.00665 0.87374 D6 -3.12378 0.00059 0.00275 0.01177 0.01477 -3.10901 D7 -1.12343 -0.00113 0.00290 -0.00462 -0.00123 -1.12466 D8 -2.24967 0.00054 0.02125 0.01537 0.03668 -2.21299 D9 0.02934 0.00076 0.03354 0.02455 0.05810 0.08744 D10 2.02969 -0.00096 0.03368 0.00815 0.04210 2.07179 D11 3.11337 0.00123 -0.00068 0.10370 0.10257 -3.06725 D12 0.01914 -0.00084 0.03411 -0.08312 -0.04920 -0.03006 D13 -0.04118 0.00103 -0.03558 0.08930 0.05391 0.01274 D14 -3.13540 -0.00103 -0.00079 -0.09752 -0.09785 3.04993 D15 -0.81815 -0.00078 0.00448 -0.00196 0.00232 -0.81583 D16 -3.13749 0.00107 0.00424 0.01857 0.02229 -3.11520 D17 1.11828 0.00090 -0.00702 -0.00004 -0.00785 1.11043 D18 2.32727 -0.00079 -0.02133 -0.01240 -0.03369 2.29358 D19 0.00793 0.00106 -0.02157 0.00813 -0.01371 -0.00579 D20 -2.01948 0.00089 -0.03283 -0.01048 -0.04386 -2.06334 D21 3.13637 -0.00038 -0.00994 -0.03626 -0.04600 3.09038 D22 -0.01634 0.00039 -0.02756 0.03163 0.00427 -0.01208 D23 -0.00954 -0.00037 0.01931 -0.02448 -0.00536 -0.01490 D24 3.12093 0.00040 0.00170 0.04341 0.04491 -3.11735 D25 0.86548 0.00051 0.00304 0.00536 0.00849 0.87397 D26 -2.27370 0.00013 0.02154 -0.00793 0.01339 -2.26031 D27 -3.06694 -0.00122 0.00332 -0.01985 -0.01638 -3.08332 D28 0.07706 -0.00161 0.02182 -0.03314 -0.01147 0.06559 D29 -1.00570 -0.00085 -0.00145 -0.01218 -0.01292 -1.01861 D30 2.13830 -0.00124 0.01706 -0.02547 -0.00801 2.13029 D31 -1.16351 0.00167 0.02639 0.04060 0.06732 -1.09619 D32 2.93167 0.00491 0.07562 0.09601 0.17202 3.10369 D33 0.86100 0.00071 0.02607 0.04015 0.06623 0.92723 D34 -1.32701 0.00395 0.07530 0.09556 0.17093 -1.15608 D35 2.98012 0.00129 0.01985 0.04103 0.06062 3.04074 D36 0.79211 0.00453 0.06908 0.09644 0.16532 0.95743 D37 0.03011 -0.00029 -0.01274 -0.00754 -0.02037 0.00974 D38 -3.11848 -0.00077 0.02783 -0.01840 0.00896 -3.10952 D39 -3.11403 0.00012 -0.03232 0.00651 -0.02560 -3.13964 D40 0.02056 -0.00037 0.00826 -0.00435 0.00373 0.02429 D41 -0.89663 -0.00022 0.01799 0.00161 0.01939 -0.87724 D42 3.11401 -0.00022 0.00552 -0.00604 -0.00088 3.11313 D43 1.10841 0.00053 0.00375 -0.00202 0.00107 1.10949 D44 2.25155 0.00023 -0.01998 0.01181 -0.00819 2.24336 D45 -0.02099 0.00023 -0.03245 0.00417 -0.02846 -0.04946 D46 -2.02659 0.00098 -0.03422 0.00818 -0.02651 -2.05310 D47 0.94104 0.00103 0.02390 0.04573 0.06893 1.00997 D48 -1.09845 0.00140 0.03177 0.04819 0.07894 -1.01951 D49 0.13425 -0.00148 -0.03519 -0.05477 -0.08999 0.04426 D50 2.05401 0.00169 -0.02840 -0.04655 -0.07608 1.97793 Item Value Threshold Converged? Maximum Force 0.011432 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.355188 0.001800 NO RMS Displacement 0.059848 0.001200 NO Predicted change in Energy=-2.387666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.412798 -1.050064 0.053005 2 6 0 -4.930614 -1.102763 0.000169 3 6 0 -4.306137 0.213833 0.375111 4 6 0 -4.964767 1.349746 -0.321649 5 6 0 -6.305796 1.403594 -0.256962 6 6 0 -6.955932 0.304017 0.529397 7 6 0 -7.229098 -2.031522 -0.329780 8 6 0 -4.217037 -2.173843 -0.373152 9 1 0 -4.345704 2.068117 -0.847886 10 1 0 -6.920806 2.150360 -0.735381 11 1 0 -8.054629 0.359745 0.608751 12 1 0 -8.308903 -1.931994 -0.339315 13 1 0 -3.135351 -2.163790 -0.444727 14 1 0 -3.205975 0.259453 0.333808 15 1 0 -6.886526 -2.966740 -0.747408 16 1 0 -4.654050 -3.115956 -0.664764 17 16 0 -4.868260 0.387818 2.191330 18 8 0 -6.496766 0.449625 1.919419 19 8 0 -4.258517 1.623264 2.654766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484061 0.000000 3 C 2.477742 1.504652 0.000000 4 C 2.827763 2.473769 1.486461 0.000000 5 C 2.475474 2.870378 2.411158 1.343668 0.000000 6 C 1.534758 2.522107 2.655815 2.404696 1.500036 7 C 1.332715 2.500898 3.752625 4.069427 3.557782 8 C 2.503168 1.340064 2.503763 3.602420 4.144210 9 H 3.848056 3.334036 2.221633 1.084538 2.152381 10 H 3.335018 3.883904 3.437997 2.153658 1.079250 11 H 2.234284 3.502680 3.758599 3.375350 2.213029 12 H 2.127659 3.495098 4.597512 4.685443 3.891705 13 H 3.497109 2.132294 2.774160 3.963186 4.776318 14 H 3.475255 2.222910 1.101882 2.170648 3.356630 15 H 2.130429 2.803369 4.246705 4.744100 4.435945 16 H 2.806473 2.138123 3.505692 4.489629 4.829172 17 S 3.004254 2.650832 1.909164 2.692523 3.015369 18 O 2.395751 2.923399 2.690602 2.860004 2.383939 19 O 4.307757 3.863913 2.680596 3.071261 3.566199 6 7 8 9 10 6 C 0.000000 7 C 2.503507 0.000000 8 C 3.802095 3.015733 0.000000 9 H 3.438350 5.038793 4.270380 0.000000 10 H 2.238277 4.212802 5.112760 2.578870 0.000000 11 H 1.102967 2.698240 4.702160 4.335487 2.509692 12 H 2.754076 1.084424 4.099147 5.653890 4.330046 13 H 4.651433 4.097495 1.084098 4.420014 5.746829 14 H 3.755319 4.677012 2.728181 2.442672 4.303332 15 H 3.511823 1.080001 2.809791 5.640537 5.117230 16 H 4.291957 2.814086 1.078701 5.196462 5.733869 17 S 2.669724 4.216962 3.682766 3.511881 3.985617 18 O 1.471122 3.428017 4.163607 3.860643 3.181238 19 O 3.678812 5.575781 4.856751 3.531865 4.342662 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.628262 5.179815 0.000000 14 H 4.857479 5.594230 2.546215 0.000000 15 H 3.777451 1.805657 3.848072 5.012366 0.000000 16 H 5.026556 3.855598 1.805957 3.806239 2.238983 17 S 3.557849 4.860424 4.057398 2.496009 4.895166 18 O 2.037859 3.749378 4.870137 3.657818 4.351487 19 O 4.493676 6.165226 5.020969 2.890445 6.288829 16 17 18 19 16 H 0.000000 17 S 4.525438 0.000000 18 O 4.773570 1.652207 0.000000 19 O 5.799649 1.453577 2.632095 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496420 0.415922 -0.230394 2 6 0 1.062031 -0.954176 0.139168 3 6 0 -0.329269 -0.969039 0.711917 4 6 0 -0.510973 0.093873 1.735033 5 6 0 -0.132538 1.336271 1.390537 6 6 0 0.414389 1.479449 0.001121 7 6 0 2.714788 0.744606 -0.658970 8 6 0 1.819216 -2.053535 0.021473 9 1 0 -0.926908 -0.176485 2.699463 10 1 0 -0.177873 2.200265 2.035705 11 1 0 0.700231 2.502504 -0.295848 12 1 0 3.015719 1.767602 -0.856193 13 1 0 1.486826 -3.033640 0.344240 14 1 0 -0.711860 -1.950753 1.034418 15 1 0 3.526271 0.038542 -0.755767 16 1 0 2.825407 -2.052141 -0.367338 17 16 0 -1.352356 -0.362675 -0.781576 18 8 0 -0.680210 1.140147 -0.921335 19 8 0 -2.732853 -0.396813 -0.327761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369745 0.9824050 0.8671491 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 350.9202663305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.024851 -0.000519 -0.015463 Ang= -3.36 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) = -0.315271300706E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9991 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 -0.002895459 0.002757907 -0.001066934 2 6 0.003348291 -0.001105595 -0.002982789 3 6 -0.002608616 -0.000666705 0.007596249 4 6 0.000574537 -0.000419316 -0.003574783 5 6 -0.000997580 -0.001682607 -0.005555522 6 6 0.007953025 -0.000977957 0.009101331 7 6 -0.002803374 0.002870249 -0.006213077 8 6 0.000187374 0.006630889 0.000586502 9 1 0.000655328 0.000968769 0.001511576 10 1 -0.000810728 0.001497803 0.001741207 11 1 -0.000704644 -0.000128144 0.001069020 12 1 0.001000885 -0.001698735 0.002449308 13 1 -0.001856256 -0.000776274 0.000933465 14 1 0.000251264 -0.002912664 -0.001257787 15 1 0.000127894 -0.001965178 0.002579719 16 1 -0.000240615 -0.000425335 0.001000271 17 16 0.015741315 -0.001911014 0.000654962 18 8 -0.015365640 -0.002502003 -0.008910595 19 8 -0.001557000 0.002445909 0.000337875 ------------------------------------------------------------------- Cartesian Forces: Max 0.015741315 RMS 0.004245897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011125894 RMS 0.001878413 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.22D-03 DEPred=-2.39D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 4.8573D+00 1.3120D+00 Trust test= 9.29D-01 RLast= 4.37D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.01328 0.01330 0.01336 0.01788 Eigenvalues --- 0.01987 0.02105 0.02131 0.02339 0.02784 Eigenvalues --- 0.02940 0.04180 0.04479 0.05540 0.07147 Eigenvalues --- 0.07965 0.09096 0.11556 0.11973 0.13961 Eigenvalues --- 0.14502 0.15425 0.15614 0.15998 0.16004 Eigenvalues --- 0.16023 0.16154 0.18422 0.20016 0.21345 Eigenvalues --- 0.24522 0.25508 0.33625 0.33724 0.34697 Eigenvalues --- 0.36889 0.37217 0.37230 0.37233 0.37293 Eigenvalues --- 0.37410 0.38143 0.38824 0.40149 0.42018 Eigenvalues --- 0.43798 0.46068 0.48700 0.50843 0.64118 Eigenvalues --- 0.73866 RFO step: Lambda=-3.33386519D-03 EMin= 9.27827635D-03 Quartic linear search produced a step of 0.03548. Iteration 1 RMS(Cart)= 0.03565970 RMS(Int)= 0.00207498 Iteration 2 RMS(Cart)= 0.00196098 RMS(Int)= 0.00080331 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00080331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80447 0.00207 -0.00052 -0.00377 -0.00438 2.80009 R2 2.90027 -0.00264 -0.00016 -0.00949 -0.00974 2.89053 R3 2.51847 0.00195 -0.00011 0.00296 0.00284 2.52131 R4 2.84338 -0.00271 0.00008 -0.00275 -0.00265 2.84073 R5 2.53235 -0.00606 0.00055 0.00001 0.00055 2.53291 R6 2.80900 0.00166 0.00021 0.00706 0.00725 2.81625 R7 2.08226 0.00018 -0.00008 -0.00079 -0.00087 2.08139 R8 3.60780 -0.00249 -0.00102 -0.01912 -0.02006 3.58774 R9 2.53916 0.00139 -0.00013 -0.00204 -0.00226 2.53690 R10 2.04948 0.00028 -0.00017 -0.00237 -0.00254 2.04693 R11 2.83466 0.00147 -0.00010 0.00197 0.00182 2.83648 R12 2.03949 0.00073 0.00012 0.00375 0.00387 2.04336 R13 2.08431 0.00077 -0.00053 -0.00607 -0.00660 2.07771 R14 2.78002 -0.00755 0.00067 -0.00708 -0.00638 2.77364 R15 2.04927 -0.00117 0.00012 -0.00126 -0.00114 2.04812 R16 2.04091 0.00074 0.00010 0.00382 0.00392 2.04483 R17 2.04865 -0.00192 0.00015 -0.00230 -0.00215 2.04650 R18 2.03845 0.00020 0.00011 0.00288 0.00299 2.04144 R19 3.12222 0.01113 0.00055 0.03978 0.04051 3.16273 R20 2.74686 0.00153 -0.00015 -0.00069 -0.00084 2.74602 A1 1.97776 -0.00098 0.00018 -0.00673 -0.00681 1.97094 A2 2.18384 0.00081 0.00005 0.00723 0.00739 2.19123 A3 2.12015 0.00023 -0.00028 0.00009 -0.00009 2.12005 A4 1.95472 0.00136 0.00019 0.00772 0.00782 1.96254 A5 2.17745 0.00054 0.00008 0.00366 0.00379 2.18124 A6 2.15053 -0.00187 -0.00029 -0.01146 -0.01173 2.13880 A7 1.94762 -0.00158 -0.00018 -0.00976 -0.00982 1.93780 A8 2.02781 -0.00039 -0.00045 -0.01946 -0.02023 2.00758 A9 1.76665 0.00060 0.00104 0.02520 0.02633 1.79297 A10 1.97489 0.00050 -0.00005 0.00374 0.00345 1.97834 A11 1.81916 0.00180 -0.00072 -0.00336 -0.00447 1.81469 A12 1.90272 -0.00061 0.00049 0.00888 0.00980 1.91251 A13 2.03787 -0.00020 -0.00031 -0.00772 -0.00820 2.02967 A14 2.07224 -0.00036 0.00003 0.00001 0.00001 2.07225 A15 2.17305 0.00057 0.00029 0.00786 0.00812 2.18117 A16 2.01354 -0.00049 0.00052 0.00489 0.00525 2.01879 A17 2.18355 0.00090 -0.00020 0.00180 0.00161 2.18515 A18 2.08589 -0.00038 -0.00033 -0.00633 -0.00665 2.07923 A19 1.90778 -0.00054 -0.00013 -0.00751 -0.00749 1.90029 A20 2.00361 -0.00022 0.00034 0.00349 0.00390 2.00751 A21 1.84436 0.00082 -0.00057 -0.00326 -0.00421 1.84014 A22 2.01797 -0.00001 0.00042 0.00610 0.00638 2.02434 A23 1.86241 0.00170 0.00014 0.01694 0.01705 1.87946 A24 2.14699 0.00090 0.00012 0.01227 0.00789 2.15488 A25 2.15855 0.00002 -0.00013 0.00314 -0.00149 2.15706 A26 1.97351 -0.00051 -0.00011 -0.00017 -0.00479 1.96872 A27 2.14396 0.00084 0.00015 0.00894 0.00850 2.15246 A28 2.16235 -0.00061 -0.00005 -0.00332 -0.00396 2.15839 A29 1.97630 -0.00017 -0.00012 -0.00356 -0.00427 1.97203 A30 1.70829 -0.00242 0.00034 -0.00816 -0.00878 1.69950 A31 1.83097 0.00168 0.00139 0.02757 0.02859 1.85956 A32 2.01988 -0.00057 -0.00397 -0.07152 -0.07502 1.94485 A33 2.04816 0.00043 -0.00020 -0.00091 -0.00225 2.04592 A34 3.84797 0.00060 -0.00023 0.00022 -0.00031 3.84766 A35 4.29884 0.00143 0.00057 0.01911 0.01953 4.31837 D1 -0.04151 -0.00008 -0.00020 -0.01497 -0.01536 -0.05687 D2 3.13285 -0.00071 0.00110 -0.01207 -0.01124 3.12162 D3 3.04288 0.00098 -0.00181 -0.00318 -0.00500 3.03788 D4 -0.06594 0.00034 -0.00051 -0.00028 -0.00087 -0.06682 D5 0.87374 0.00150 -0.00024 0.01784 0.01775 0.89149 D6 -3.10901 0.00079 0.00052 0.02253 0.02320 -3.08582 D7 -1.12466 -0.00064 -0.00004 0.00342 0.00367 -1.12100 D8 -2.21299 0.00046 0.00130 0.00627 0.00757 -2.20542 D9 0.08744 -0.00025 0.00206 0.01095 0.01302 0.10046 D10 2.07179 -0.00168 0.00149 -0.00816 -0.00651 2.06528 D11 -3.06725 -0.00301 0.00364 -0.09848 -0.09481 3.12112 D12 -0.03006 0.00214 -0.00175 0.09343 0.09143 0.06137 D13 0.01274 -0.00191 0.00191 -0.08596 -0.08380 -0.07106 D14 3.04993 0.00324 -0.00347 0.10595 0.10245 -3.13080 D15 -0.81583 -0.00097 0.00008 0.00007 0.00017 -0.81566 D16 -3.11520 0.00027 0.00079 0.02328 0.02366 -3.09154 D17 1.11043 0.00080 -0.00028 0.00525 0.00449 1.11493 D18 2.29358 -0.00029 -0.00120 -0.00246 -0.00351 2.29007 D19 -0.00579 0.00095 -0.00049 0.02075 0.01997 0.01419 D20 -2.06334 0.00148 -0.00156 0.00272 0.00081 -2.06253 D21 3.09038 0.00124 -0.00163 0.03369 0.03212 3.12250 D22 -0.01208 -0.00052 0.00015 -0.03568 -0.03546 -0.04753 D23 -0.01490 0.00047 -0.00019 0.03652 0.03626 0.02136 D24 -3.11735 -0.00130 0.00159 -0.03285 -0.03132 3.13452 D25 0.87397 0.00069 0.00030 0.01050 0.01089 0.88486 D26 -2.26031 -0.00020 0.00048 -0.01093 -0.01047 -2.27078 D27 -3.08332 -0.00092 -0.00058 -0.02338 -0.02392 -3.10724 D28 0.06559 -0.00180 -0.00041 -0.04480 -0.04528 0.02031 D29 -1.01861 -0.00027 -0.00046 -0.01283 -0.01311 -1.03172 D30 2.13029 -0.00116 -0.00028 -0.03425 -0.03447 2.09582 D31 -1.09619 0.00107 0.00239 0.05273 0.05498 -1.04121 D32 3.10369 0.00210 0.00610 0.12458 0.13096 -3.04854 D33 0.92723 0.00020 0.00235 0.05050 0.05273 0.97996 D34 -1.15608 0.00122 0.00606 0.12235 0.12871 -1.02737 D35 3.04074 0.00148 0.00215 0.05749 0.05923 3.09997 D36 0.95743 0.00250 0.00587 0.12934 0.13521 1.09264 D37 0.00974 -0.00024 -0.00072 -0.01113 -0.01206 -0.00233 D38 -3.10952 -0.00149 0.00032 -0.03062 -0.03063 -3.14014 D39 -3.13964 0.00069 -0.00091 0.01162 0.01075 -3.12888 D40 0.02429 -0.00056 0.00013 -0.00787 -0.00781 0.01648 D41 -0.87724 -0.00140 0.00069 -0.00650 -0.00579 -0.88303 D42 3.11313 -0.00057 -0.00003 -0.00977 -0.00989 3.10324 D43 1.10949 0.00018 0.00004 -0.00520 -0.00559 1.10389 D44 2.24336 -0.00021 -0.00029 0.01192 0.01168 2.25503 D45 -0.04946 0.00063 -0.00101 0.00865 0.00757 -0.04188 D46 -2.05310 0.00137 -0.00094 0.01322 0.01187 -2.04123 D47 1.00997 0.00087 0.00245 0.05899 0.06142 1.07139 D48 -1.01951 0.00031 0.00280 0.06129 0.06413 -0.95538 D49 0.04426 -0.00048 -0.00319 -0.07054 -0.07375 -0.02949 D50 1.97793 -0.00010 -0.00270 -0.06691 -0.06913 1.90880 Item Value Threshold Converged? Maximum Force 0.011126 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.207430 0.001800 NO RMS Displacement 0.035454 0.001200 NO Predicted change in Energy=-1.900560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.414009 -1.045198 0.028231 2 6 0 -4.933933 -1.102571 -0.012293 3 6 0 -4.298053 0.202059 0.379308 4 6 0 -4.950610 1.345765 -0.318608 5 6 0 -6.289823 1.402033 -0.243973 6 6 0 -6.944664 0.297534 0.533372 7 6 0 -7.239129 -2.013259 -0.374483 8 6 0 -4.216506 -2.168559 -0.393770 9 1 0 -4.326378 2.068370 -0.829959 10 1 0 -6.907763 2.165488 -0.696185 11 1 0 -8.038198 0.358921 0.629608 12 1 0 -8.318857 -1.942461 -0.312494 13 1 0 -3.134155 -2.175475 -0.429489 14 1 0 -3.198619 0.221998 0.316208 15 1 0 -6.901848 -2.978526 -0.728589 16 1 0 -4.653910 -3.116123 -0.672712 17 16 0 -4.835183 0.402633 2.189213 18 8 0 -6.487747 0.399712 1.924437 19 8 0 -4.368284 1.710559 2.616907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481742 0.000000 3 C 2.481163 1.503248 0.000000 4 C 2.824631 2.467481 1.490296 0.000000 5 C 2.465452 2.857474 2.407398 1.342472 0.000000 6 C 1.529605 2.510196 2.652810 2.408509 1.501000 7 C 1.334221 2.504888 3.758425 4.064909 3.547173 8 C 2.503806 1.340357 2.494820 3.590966 4.131611 9 H 3.845647 3.330551 2.224016 1.083191 2.154647 10 H 3.328224 3.878650 3.438361 2.155217 1.081300 11 H 2.229617 3.490624 3.751791 3.377303 2.215409 12 H 2.132984 3.500463 4.609166 4.707181 3.912456 13 H 3.499211 2.136440 2.767937 3.963702 4.774015 14 H 3.468062 2.207649 1.101424 2.176078 3.355865 15 H 2.132726 2.811579 4.257147 4.761818 4.449576 16 H 2.806777 2.137511 3.499101 4.485740 4.824288 17 S 3.042819 2.668711 1.898551 2.681788 3.005856 18 O 2.385121 2.902088 2.687238 2.879072 2.397044 19 O 4.298887 3.891831 2.699510 3.014867 3.460077 6 7 8 9 10 6 C 0.000000 7 C 2.500135 0.000000 8 C 3.792632 3.026672 0.000000 9 H 3.442377 5.035005 4.260739 0.000000 10 H 2.236611 4.204192 5.110605 2.586673 0.000000 11 H 1.099474 2.697026 4.694762 4.339373 2.509840 12 H 2.760701 1.083821 4.109381 5.682818 4.360464 13 H 4.643582 4.108546 1.082962 4.426284 5.758056 14 H 3.753095 4.668956 2.693497 2.448393 4.308114 15 H 3.510975 1.082077 2.824750 5.666964 5.144120 16 H 4.284302 2.826412 1.080281 5.197207 5.742457 17 S 2.683797 4.264742 3.696700 3.485536 3.965952 18 O 1.467745 3.416437 4.138676 3.878483 3.187796 19 O 3.602151 5.572879 4.912715 3.465641 4.199107 11 12 13 14 15 11 H 0.000000 12 H 2.502535 0.000000 13 H 5.620897 5.191254 0.000000 14 H 4.851648 5.594371 2.511592 0.000000 15 H 3.778167 1.804018 3.863918 5.004884 0.000000 16 H 5.022486 3.865110 1.803783 3.773445 2.252838 17 S 3.562805 4.888147 4.049411 2.493816 4.921068 18 O 2.020432 3.720565 4.839332 3.665562 4.315383 19 O 4.386861 6.126415 5.089682 2.979454 6.292758 16 17 18 19 16 H 0.000000 17 S 4.539285 0.000000 18 O 4.740173 1.673643 0.000000 19 O 5.848079 1.453130 2.586494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501221 0.446692 -0.201143 2 6 0 1.085769 -0.938441 0.121912 3 6 0 -0.312127 -1.005130 0.670722 4 6 0 -0.522992 0.027989 1.723899 5 6 0 -0.172912 1.283792 1.403537 6 6 0 0.387340 1.470629 0.023606 7 6 0 2.720330 0.818897 -0.595328 8 6 0 1.862031 -2.023418 -0.007699 9 1 0 -0.951600 -0.274474 2.671588 10 1 0 -0.262470 2.141488 2.055876 11 1 0 0.640823 2.502830 -0.257733 12 1 0 2.982831 1.841361 -0.840948 13 1 0 1.536130 -3.022762 0.252889 14 1 0 -0.646973 -2.010264 0.971922 15 1 0 3.530081 0.123663 -0.773771 16 1 0 2.866112 -1.997354 -0.405379 17 16 0 -1.363598 -0.394634 -0.787427 18 8 0 -0.665733 1.119247 -0.936521 19 8 0 -2.730434 -0.303798 -0.302561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582052 0.9787645 0.8653451 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 351.1657806506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.010488 0.001802 -0.005667 Ang= -1.38 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) = -0.331265518781E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 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 -0.004657997 -0.000381490 -0.003852177 2 6 0.004708609 -0.003328502 -0.004252414 3 6 -0.001541057 0.001865787 0.005822569 4 6 0.001137687 -0.000540800 -0.001431748 5 6 -0.002707973 0.001261624 -0.004576269 6 6 0.008458726 -0.000378686 0.010156910 7 6 -0.000382800 -0.002608365 0.005911850 8 6 -0.001209648 0.003343399 0.004791517 9 1 0.000538250 0.000873690 0.000653961 10 1 -0.000100695 0.000538697 0.001222467 11 1 -0.003053956 0.000328751 -0.000195639 12 1 0.001164319 0.000781973 -0.001834788 13 1 -0.001683176 0.000178935 -0.000563299 14 1 0.000844450 -0.001513665 -0.000712357 15 1 0.000024982 0.000879491 -0.001638083 16 1 -0.000127664 0.000608030 -0.000638842 17 16 0.005746066 -0.001965035 -0.001573405 18 8 -0.008903919 -0.002579193 -0.007891323 19 8 0.001745796 0.002635357 0.000601070 ------------------------------------------------------------------- Cartesian Forces: Max 0.010156910 RMS 0.003352335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006935800 RMS 0.001409794 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.60D-03 DEPred=-1.90D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 4.8573D+00 1.1188D+00 Trust test= 8.42D-01 RLast= 3.73D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.01329 0.01330 0.01333 0.01783 Eigenvalues --- 0.01801 0.02038 0.02132 0.02315 0.02819 Eigenvalues --- 0.04044 0.04303 0.04625 0.05627 0.06964 Eigenvalues --- 0.07925 0.08686 0.11203 0.12150 0.13777 Eigenvalues --- 0.14545 0.15292 0.15519 0.16000 0.16006 Eigenvalues --- 0.16022 0.16151 0.18277 0.20037 0.21055 Eigenvalues --- 0.23336 0.25183 0.33630 0.33729 0.34433 Eigenvalues --- 0.36428 0.37102 0.37230 0.37230 0.37319 Eigenvalues --- 0.37389 0.38003 0.38513 0.40145 0.40620 Eigenvalues --- 0.43756 0.45055 0.47964 0.50950 0.64016 Eigenvalues --- 0.73136 RFO step: Lambda=-1.29720898D-03 EMin= 1.19300769D-02 Quartic linear search produced a step of -0.03977. Iteration 1 RMS(Cart)= 0.01433221 RMS(Int)= 0.00019635 Iteration 2 RMS(Cart)= 0.00021216 RMS(Int)= 0.00010164 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80009 0.00192 0.00017 0.00225 0.00243 2.80251 R2 2.89053 0.00025 0.00039 -0.00386 -0.00347 2.88707 R3 2.52131 -0.00055 -0.00011 0.00773 0.00762 2.52893 R4 2.84073 0.00030 0.00011 -0.00013 -0.00002 2.84070 R5 2.53291 -0.00592 -0.00002 -0.01483 -0.01485 2.51806 R6 2.81625 0.00134 -0.00029 0.00510 0.00483 2.82108 R7 2.08139 0.00086 0.00003 0.00195 0.00198 2.08337 R8 3.58774 -0.00301 0.00080 -0.00680 -0.00601 3.58173 R9 2.53690 0.00223 0.00009 0.00372 0.00386 2.54076 R10 2.04693 0.00058 0.00010 0.00081 0.00091 2.04784 R11 2.83648 0.00233 -0.00007 0.00648 0.00643 2.84291 R12 2.04336 -0.00007 -0.00015 0.00063 0.00048 2.04384 R13 2.07771 0.00304 0.00026 0.00740 0.00767 2.08537 R14 2.77364 -0.00694 0.00025 -0.02120 -0.02096 2.75268 R15 2.04812 -0.00121 0.00005 -0.00351 -0.00346 2.04466 R16 2.04483 -0.00024 -0.00016 0.00167 0.00152 2.04635 R17 2.04650 -0.00166 0.00009 -0.00564 -0.00556 2.04095 R18 2.04144 -0.00032 -0.00012 0.00077 0.00065 2.04208 R19 3.16273 0.00610 -0.00161 0.03470 0.03304 3.19577 R20 2.74602 0.00311 0.00003 0.00648 0.00651 2.75253 A1 1.97094 -0.00122 0.00027 -0.01099 -0.01077 1.96018 A2 2.19123 -0.00012 -0.00029 0.00081 0.00032 2.19154 A3 2.12005 0.00136 0.00000 0.01150 0.01131 2.13136 A4 1.96254 0.00084 -0.00031 0.00639 0.00608 1.96862 A5 2.18124 -0.00057 -0.00015 -0.00369 -0.00399 2.17725 A6 2.13880 -0.00025 0.00047 -0.00186 -0.00154 2.13726 A7 1.93780 -0.00025 0.00039 -0.00272 -0.00236 1.93545 A8 2.00758 -0.00058 0.00080 -0.01583 -0.01506 1.99252 A9 1.79297 -0.00008 -0.00105 0.00717 0.00622 1.79919 A10 1.97834 0.00033 -0.00014 0.00333 0.00313 1.98147 A11 1.81469 0.00078 0.00018 0.00388 0.00400 1.81869 A12 1.91251 -0.00010 -0.00039 0.00708 0.00667 1.91919 A13 2.02967 -0.00013 0.00033 -0.00345 -0.00311 2.02656 A14 2.07225 -0.00012 0.00000 -0.00087 -0.00100 2.07125 A15 2.18117 0.00024 -0.00032 0.00399 0.00354 2.18472 A16 2.01879 -0.00093 -0.00021 -0.00427 -0.00454 2.01426 A17 2.18515 0.00076 -0.00006 0.00558 0.00530 2.19045 A18 2.07923 0.00018 0.00026 -0.00119 -0.00114 2.07809 A19 1.90029 0.00052 0.00030 0.00076 0.00102 1.90131 A20 2.00751 -0.00035 -0.00016 -0.00336 -0.00354 2.00398 A21 1.84014 0.00034 0.00017 0.00421 0.00434 1.84448 A22 2.02434 -0.00084 -0.00025 -0.00639 -0.00666 2.01769 A23 1.87946 0.00081 -0.00068 0.01248 0.01180 1.89126 A24 2.15488 -0.00002 -0.00031 0.00474 0.00397 2.15885 A25 2.15706 0.00008 0.00006 -0.00010 -0.00050 2.15656 A26 1.96872 0.00014 0.00019 -0.00073 -0.00100 1.96773 A27 2.15246 0.00022 -0.00034 0.00549 0.00508 2.15754 A28 2.15839 -0.00034 0.00016 -0.00467 -0.00458 2.15381 A29 1.97203 0.00014 0.00017 -0.00029 -0.00019 1.97184 A30 1.69950 -0.00116 0.00035 -0.01085 -0.01054 1.68897 A31 1.85956 -0.00039 -0.00114 0.00689 0.00579 1.86535 A32 1.94485 0.00126 0.00298 0.00451 0.00748 1.95233 A33 2.04592 0.00069 0.00009 -0.00058 -0.00052 2.04540 A34 3.84766 -0.00001 0.00001 0.00085 0.00080 3.84846 A35 4.31837 0.00035 -0.00078 0.00564 0.00488 4.32325 D1 -0.05687 -0.00011 0.00061 -0.01042 -0.00977 -0.06664 D2 3.12162 -0.00071 0.00045 -0.03565 -0.03515 3.08646 D3 3.03788 0.00047 0.00020 0.02181 0.02186 3.05974 D4 -0.06682 -0.00013 0.00003 -0.00341 -0.00353 -0.07034 D5 0.89149 0.00098 -0.00071 0.01661 0.01590 0.90739 D6 -3.08582 -0.00002 -0.00092 0.00534 0.00439 -3.08143 D7 -1.12100 -0.00037 -0.00015 -0.00030 -0.00050 -1.12149 D8 -2.20542 0.00047 -0.00030 -0.01385 -0.01417 -2.21959 D9 0.10046 -0.00053 -0.00052 -0.02513 -0.02568 0.07477 D10 2.06528 -0.00088 0.00026 -0.03077 -0.03057 2.03471 D11 3.12112 0.00139 0.00377 0.01727 0.02096 -3.14111 D12 0.06137 -0.00185 -0.00364 -0.04585 -0.04958 0.01180 D13 -0.07106 0.00195 0.00333 0.05150 0.05492 -0.01614 D14 -3.13080 -0.00129 -0.00407 -0.01162 -0.01561 3.13677 D15 -0.81566 -0.00049 -0.00001 0.00140 0.00139 -0.81427 D16 -3.09154 -0.00021 -0.00094 0.01349 0.01249 -3.07906 D17 1.11493 0.00026 -0.00018 0.00832 0.00812 1.12305 D18 2.29007 0.00008 0.00014 0.02587 0.02604 2.31611 D19 0.01419 0.00036 -0.00079 0.03796 0.03714 0.05132 D20 -2.06253 0.00083 -0.00003 0.03279 0.03277 -2.02976 D21 3.12250 -0.00021 -0.00128 0.00503 0.00370 3.12620 D22 -0.04753 0.00102 0.00141 0.02978 0.03114 -0.01639 D23 0.02136 -0.00088 -0.00144 -0.02278 -0.02417 -0.00281 D24 3.13452 0.00034 0.00125 0.00197 0.00326 3.13778 D25 0.88486 0.00016 -0.00043 0.00181 0.00139 0.88626 D26 -2.27078 -0.00030 0.00042 -0.02187 -0.02142 -2.29220 D27 -3.10724 -0.00058 0.00095 -0.01998 -0.01907 -3.12631 D28 0.02031 -0.00104 0.00180 -0.04366 -0.04189 -0.02158 D29 -1.03172 -0.00003 0.00052 -0.00724 -0.00677 -1.03849 D30 2.09582 -0.00049 0.00137 -0.03091 -0.02958 2.06624 D31 -1.04121 0.00033 -0.00219 0.01621 0.01398 -1.02723 D32 -3.04854 -0.00047 -0.00521 0.01362 0.00839 -3.04015 D33 0.97996 0.00031 -0.00210 0.01744 0.01532 0.99528 D34 -1.02737 -0.00049 -0.00512 0.01485 0.00974 -1.01764 D35 3.09997 0.00110 -0.00236 0.02718 0.02478 3.12476 D36 1.09264 0.00030 -0.00538 0.02458 0.01920 1.11184 D37 -0.00233 -0.00007 0.00048 -0.00119 -0.00075 -0.00308 D38 -3.14014 -0.00088 0.00122 -0.03591 -0.03481 3.10823 D39 -3.12888 0.00043 -0.00043 0.02420 0.02378 -3.10510 D40 0.01648 -0.00038 0.00031 -0.01052 -0.01028 0.00621 D41 -0.88303 -0.00103 0.00023 -0.01241 -0.01220 -0.89523 D42 3.10324 -0.00028 0.00039 -0.00267 -0.00229 3.10095 D43 1.10389 0.00005 0.00022 -0.00068 -0.00043 1.10346 D44 2.25503 -0.00028 -0.00046 0.02009 0.01954 2.27457 D45 -0.04188 0.00047 -0.00030 0.02983 0.02945 -0.01243 D46 -2.04123 0.00080 -0.00047 0.03182 0.03131 -2.00992 D47 1.07139 0.00090 -0.00244 0.02475 0.02234 1.09373 D48 -0.95538 -0.00024 -0.00255 0.01602 0.01341 -0.94197 D49 -0.02949 -0.00016 0.00293 -0.02204 -0.01907 -0.04856 D50 1.90880 -0.00077 0.00275 -0.01818 -0.01547 1.89333 Item Value Threshold Converged? Maximum Force 0.006936 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.047847 0.001800 NO RMS Displacement 0.014358 0.001200 NO Predicted change in Energy=-6.708751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.417887 -1.045235 0.015473 2 6 0 -4.936217 -1.097774 -0.019985 3 6 0 -4.297698 0.204907 0.373753 4 6 0 -4.950732 1.350748 -0.325678 5 6 0 -6.291876 1.405073 -0.247600 6 6 0 -6.938476 0.294195 0.534118 7 6 0 -7.241036 -2.027408 -0.370112 8 6 0 -4.222379 -2.166374 -0.372239 9 1 0 -4.323958 2.083809 -0.819761 10 1 0 -6.914767 2.181355 -0.670866 11 1 0 -8.035645 0.357373 0.634172 12 1 0 -8.319984 -1.956128 -0.331528 13 1 0 -3.142934 -2.180196 -0.404753 14 1 0 -3.198029 0.210343 0.295355 15 1 0 -6.897801 -2.983535 -0.745130 16 1 0 -4.665056 -3.110867 -0.654587 17 16 0 -4.818284 0.407855 2.184895 18 8 0 -6.487783 0.383180 1.916435 19 8 0 -4.357127 1.721579 2.612770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483025 0.000000 3 C 2.487252 1.503235 0.000000 4 C 2.830134 2.467573 1.492852 0.000000 5 C 2.467610 2.855498 2.408988 1.344513 0.000000 6 C 1.527769 2.500730 2.647149 2.409705 1.504402 7 C 1.338250 2.509781 3.768263 4.081593 3.563403 8 C 2.495502 1.332499 2.486997 3.592049 4.129600 9 H 3.856561 3.337210 2.226081 1.083671 2.158877 10 H 3.335990 3.884713 3.441892 2.160207 1.081554 11 H 2.228731 3.485947 3.750108 3.380058 2.217189 12 H 2.137314 3.504813 4.620204 4.720945 3.926569 13 H 3.491423 2.129682 2.761932 3.967612 4.774378 14 H 3.467318 2.198160 1.102473 2.181324 3.360665 15 H 2.136783 2.815980 4.263637 4.770013 4.458090 16 H 2.790740 2.128095 3.490959 4.482833 4.817250 17 S 3.062123 2.672512 1.895372 2.685064 3.013793 18 O 2.378847 2.889689 2.684795 2.885444 2.401186 19 O 4.318326 3.900704 2.704999 3.020655 3.467729 6 7 8 9 10 6 C 0.000000 7 C 2.509784 0.000000 8 C 3.775324 3.021855 0.000000 9 H 3.445491 5.060991 4.274886 0.000000 10 H 2.239179 4.232090 5.122585 2.596916 0.000000 11 H 1.103532 2.706875 4.682218 4.344090 2.507269 12 H 2.778824 1.081988 4.103198 5.703305 4.382756 13 H 4.627118 4.101095 1.080022 4.443960 5.772405 14 H 3.748997 4.668649 2.672781 2.453788 4.316551 15 H 3.518756 1.082880 2.822177 5.684031 5.165452 16 H 4.263321 2.809001 1.080625 5.208482 5.750572 17 S 2.689460 4.281156 3.677050 3.475793 3.961807 18 O 1.456654 3.406849 4.107349 3.880857 3.179603 19 O 3.608542 5.591907 4.903531 3.451750 4.187503 11 12 13 14 15 11 H 0.000000 12 H 2.523037 0.000000 13 H 5.608675 5.182414 0.000000 14 H 4.851695 5.596517 2.491558 0.000000 15 H 3.789305 1.802564 3.854897 4.997177 0.000000 16 H 5.005043 3.846594 1.801505 3.752997 2.238205 17 S 3.571932 4.917592 4.026298 2.496918 4.940746 18 O 2.010159 3.725945 4.811114 3.671547 4.311243 19 O 4.394018 6.156189 5.079720 2.999626 6.314160 16 17 18 19 16 H 0.000000 17 S 4.524107 0.000000 18 O 4.705407 1.691126 0.000000 19 O 5.841487 1.456576 2.610726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515137 0.438108 -0.189413 2 6 0 1.078805 -0.939760 0.142938 3 6 0 -0.323663 -0.992559 0.681465 4 6 0 -0.532641 0.053460 1.725869 5 6 0 -0.169841 1.304218 1.391662 6 6 0 0.399771 1.463249 0.008376 7 6 0 2.739349 0.789045 -0.600586 8 6 0 1.832384 -2.029694 0.002519 9 1 0 -0.988351 -0.234208 2.666038 10 1 0 -0.280921 2.178980 2.017931 11 1 0 0.661437 2.494682 -0.283958 12 1 0 3.025306 1.805930 -0.834830 13 1 0 1.500503 -3.023795 0.263416 14 1 0 -0.649322 -1.998263 0.994438 15 1 0 3.547862 0.083150 -0.744279 16 1 0 2.840592 -2.009910 -0.385906 17 16 0 -1.368930 -0.401081 -0.784824 18 8 0 -0.633430 1.112021 -0.956495 19 8 0 -2.740324 -0.286479 -0.307585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595810 0.9754697 0.8639349 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 351.0244056607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005473 0.001962 0.004119 Ang= 0.82 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) = -0.338280147690E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9990 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 -0.006391782 -0.004864753 -0.003206311 2 6 -0.001609071 0.002559354 0.000242588 3 6 -0.001452897 0.002884847 0.003860024 4 6 -0.001178334 -0.000123032 0.000768677 5 6 0.000458829 0.001156091 -0.001804601 6 6 0.003732044 0.000069040 0.005590998 7 6 0.003741125 0.003346121 0.002237643 8 6 0.002751290 -0.004282837 -0.000282945 9 1 0.000007154 0.000116676 0.000108857 10 1 0.000348955 -0.000413493 0.000272830 11 1 -0.001973263 0.000248527 -0.000823086 12 1 0.000728557 0.000618216 0.000031716 13 1 0.000099635 -0.000221559 -0.000182138 14 1 0.000577258 -0.000337390 -0.000203158 15 1 0.000070517 0.000909169 0.000126949 16 1 0.000180688 -0.000281880 -0.000291679 17 16 0.001498896 -0.000140785 -0.002624392 18 8 -0.001365769 -0.000568401 -0.002819527 19 8 -0.000223832 -0.000673910 -0.001002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391782 RMS 0.002076945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007059865 RMS 0.001098068 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -7.01D-04 DEPred=-6.71D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.8573D+00 5.1018D-01 Trust test= 1.05D+00 RLast= 1.70D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.01325 0.01329 0.01330 0.01523 Eigenvalues --- 0.01786 0.02053 0.02133 0.02314 0.02810 Eigenvalues --- 0.04016 0.04396 0.04636 0.05641 0.06775 Eigenvalues --- 0.07853 0.08575 0.10877 0.12232 0.13737 Eigenvalues --- 0.14554 0.15339 0.15560 0.15979 0.16002 Eigenvalues --- 0.16078 0.16144 0.18220 0.20030 0.21130 Eigenvalues --- 0.23406 0.25244 0.33077 0.33655 0.33755 Eigenvalues --- 0.35211 0.37023 0.37230 0.37230 0.37283 Eigenvalues --- 0.37377 0.37989 0.38517 0.40004 0.43616 Eigenvalues --- 0.44640 0.47373 0.50244 0.55386 0.67711 Eigenvalues --- 0.72676 RFO step: Lambda=-4.14713347D-04 EMin= 1.10119407D-02 Quartic linear search produced a step of 0.08421. Iteration 1 RMS(Cart)= 0.01090050 RMS(Int)= 0.00009247 Iteration 2 RMS(Cart)= 0.00010721 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80251 0.00127 0.00020 0.00486 0.00507 2.80758 R2 2.88707 0.00044 -0.00029 -0.00072 -0.00101 2.88606 R3 2.52893 -0.00706 0.00064 -0.01553 -0.01489 2.51404 R4 2.84070 0.00162 0.00000 0.00372 0.00371 2.84441 R5 2.51806 0.00566 -0.00125 0.01293 0.01168 2.52974 R6 2.82108 -0.00001 0.00041 0.00173 0.00214 2.82322 R7 2.08337 0.00059 0.00017 0.00202 0.00219 2.08556 R8 3.58173 -0.00373 -0.00051 -0.00918 -0.00969 3.57205 R9 2.54076 -0.00105 0.00032 -0.00099 -0.00065 2.54011 R10 2.04784 0.00003 0.00008 0.00013 0.00021 2.04805 R11 2.84291 0.00089 0.00054 0.00336 0.00392 2.84683 R12 2.04384 -0.00060 0.00004 -0.00136 -0.00132 2.04252 R13 2.08537 0.00190 0.00065 0.00656 0.00721 2.09258 R14 2.75268 -0.00306 -0.00176 -0.01334 -0.01512 2.73756 R15 2.04466 -0.00068 -0.00029 -0.00273 -0.00302 2.04164 R16 2.04635 -0.00082 0.00013 -0.00168 -0.00155 2.04479 R17 2.04095 0.00011 -0.00047 -0.00120 -0.00166 2.03928 R18 2.04208 0.00025 0.00005 0.00099 0.00104 2.04313 R19 3.19577 0.00040 0.00278 0.01151 0.01428 3.21004 R20 2.75253 -0.00097 0.00055 -0.00006 0.00048 2.75301 A1 1.96018 -0.00020 -0.00091 -0.00477 -0.00572 1.95446 A2 2.19154 0.00008 0.00003 0.00154 0.00147 2.19301 A3 2.13136 0.00013 0.00095 0.00349 0.00434 2.13570 A4 1.96862 -0.00082 0.00051 -0.00112 -0.00063 1.96799 A5 2.17725 0.00044 -0.00034 0.00130 0.00089 2.17814 A6 2.13726 0.00038 -0.00013 -0.00001 -0.00022 2.13704 A7 1.93545 0.00044 -0.00020 0.00137 0.00117 1.93662 A8 1.99252 -0.00042 -0.00127 -0.00832 -0.00961 1.98290 A9 1.79919 -0.00003 0.00052 0.00445 0.00501 1.80420 A10 1.98147 0.00008 0.00026 0.00174 0.00199 1.98346 A11 1.81869 -0.00015 0.00034 -0.00060 -0.00031 1.81839 A12 1.91919 0.00009 0.00056 0.00243 0.00300 1.92219 A13 2.02656 0.00033 -0.00026 -0.00079 -0.00106 2.02550 A14 2.07125 -0.00014 -0.00008 -0.00068 -0.00080 2.07046 A15 2.18472 -0.00020 0.00030 0.00117 0.00143 2.18615 A16 2.01426 -0.00031 -0.00038 -0.00307 -0.00347 2.01078 A17 2.19045 0.00015 0.00045 0.00263 0.00299 2.19344 A18 2.07809 0.00015 -0.00010 0.00007 -0.00010 2.07799 A19 1.90131 0.00031 0.00009 -0.00114 -0.00110 1.90022 A20 2.00398 -0.00034 -0.00030 -0.00418 -0.00452 1.99946 A21 1.84448 0.00020 0.00037 0.00286 0.00321 1.84769 A22 2.01769 -0.00049 -0.00056 -0.00730 -0.00792 2.00977 A23 1.89126 0.00002 0.00099 0.00800 0.00900 1.90027 A24 2.15885 -0.00063 0.00033 -0.00263 -0.00235 2.15650 A25 2.15656 -0.00004 -0.00004 -0.00064 -0.00074 2.15582 A26 1.96773 0.00067 -0.00008 0.00323 0.00309 1.97082 A27 2.15754 0.00014 0.00043 0.00288 0.00328 2.16082 A28 2.15381 0.00025 -0.00039 0.00015 -0.00025 2.15356 A29 1.97184 -0.00039 -0.00002 -0.00303 -0.00306 1.96878 A30 1.68897 0.00049 -0.00089 -0.00339 -0.00434 1.68463 A31 1.86535 -0.00106 0.00049 -0.00226 -0.00180 1.86356 A32 1.95233 -0.00016 0.00063 -0.00818 -0.00756 1.94477 A33 2.04540 -0.00024 -0.00004 -0.00124 -0.00135 2.04404 A34 3.84846 -0.00014 0.00007 -0.00132 -0.00131 3.84714 A35 4.32325 -0.00041 0.00041 -0.00466 -0.00425 4.31900 D1 -0.06664 -0.00021 -0.00082 -0.01069 -0.01149 -0.07814 D2 3.08646 -0.00036 -0.00296 -0.02674 -0.02969 3.05677 D3 3.05974 -0.00003 0.00184 0.00884 0.01063 3.07037 D4 -0.07034 -0.00017 -0.00030 -0.00722 -0.00757 -0.07791 D5 0.90739 0.00031 0.00134 0.01369 0.01503 0.92242 D6 -3.08143 -0.00038 0.00037 -0.00121 -0.00085 -3.08228 D7 -1.12149 0.00004 -0.00004 0.00345 0.00340 -1.11809 D8 -2.21959 0.00014 -0.00119 -0.00504 -0.00624 -2.22583 D9 0.07477 -0.00055 -0.00216 -0.01995 -0.02211 0.05266 D10 2.03471 -0.00014 -0.00257 -0.01529 -0.01786 2.01685 D11 -3.14111 0.00006 0.00176 -0.01261 -0.01089 3.13119 D12 0.01180 -0.00028 -0.00417 -0.00669 -0.01091 0.00089 D13 -0.01614 0.00026 0.00462 0.00865 0.01332 -0.00282 D14 3.13677 -0.00008 -0.00131 0.01457 0.01330 -3.13312 D15 -0.81427 0.00013 0.00012 0.00448 0.00461 -0.80966 D16 -3.07906 -0.00002 0.00105 0.00806 0.00909 -3.06997 D17 1.12305 0.00012 0.00068 0.00656 0.00723 1.13028 D18 2.31611 0.00027 0.00219 0.02013 0.02232 2.33844 D19 0.05132 0.00013 0.00313 0.02370 0.02680 0.07812 D20 -2.02976 0.00026 0.00276 0.02220 0.02495 -2.00481 D21 3.12620 -0.00001 0.00031 0.00723 0.00755 3.13375 D22 -0.01639 0.00024 0.00262 0.01555 0.01818 0.00178 D23 -0.00281 -0.00017 -0.00204 -0.01030 -0.01234 -0.01515 D24 3.13778 0.00009 0.00027 -0.00198 -0.00171 3.13607 D25 0.88626 0.00011 0.00012 -0.00005 0.00007 0.88633 D26 -2.29220 0.00007 -0.00180 -0.00849 -0.01029 -2.30249 D27 -3.12631 -0.00002 -0.00161 -0.00892 -0.01053 -3.13684 D28 -0.02158 -0.00006 -0.00353 -0.01735 -0.02090 -0.04248 D29 -1.03849 0.00004 -0.00057 -0.00542 -0.00600 -1.04449 D30 2.06624 0.00000 -0.00249 -0.01385 -0.01637 2.04987 D31 -1.02723 -0.00051 0.00118 0.00831 0.00947 -1.01776 D32 -3.04015 -0.00023 0.00071 0.01909 0.01980 -3.02035 D33 0.99528 -0.00009 0.00129 0.01134 0.01262 1.00790 D34 -1.01764 0.00018 0.00082 0.02213 0.02295 -0.99468 D35 3.12476 -0.00003 0.00209 0.01433 0.01639 3.14115 D36 1.11184 0.00024 0.00162 0.02511 0.02672 1.13856 D37 -0.00308 0.00023 -0.00006 0.00247 0.00238 -0.00070 D38 3.10823 -0.00005 -0.00293 -0.01228 -0.01527 3.09296 D39 -3.10510 0.00027 0.00200 0.01158 0.01358 -3.09152 D40 0.00621 -0.00001 -0.00087 -0.00318 -0.00407 0.00214 D41 -0.89523 -0.00060 -0.00103 -0.01042 -0.01145 -0.90667 D42 3.10095 0.00001 -0.00019 0.00291 0.00269 3.10364 D43 1.10346 -0.00019 -0.00004 -0.00341 -0.00344 1.10002 D44 2.27457 -0.00034 0.00165 0.00327 0.00489 2.27946 D45 -0.01243 0.00028 0.00248 0.01660 0.01902 0.00659 D46 -2.00992 0.00007 0.00264 0.01028 0.01289 -1.99703 D47 1.09373 0.00043 0.00188 0.01579 0.01768 1.11141 D48 -0.94197 -0.00004 0.00113 0.01179 0.01291 -0.92906 D49 -0.04856 0.00007 -0.00161 -0.01527 -0.01687 -0.06543 D50 1.89333 -0.00092 -0.00130 -0.02172 -0.02301 1.87032 Item Value Threshold Converged? Maximum Force 0.007060 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.036353 0.001800 NO RMS Displacement 0.010916 0.001200 NO Predicted change in Energy=-2.134555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.421583 -1.043766 0.002096 2 6 0 -4.937166 -1.097323 -0.028862 3 6 0 -4.299054 0.206424 0.369484 4 6 0 -4.953298 1.355905 -0.325240 5 6 0 -6.294063 1.408374 -0.245333 6 6 0 -6.934410 0.291601 0.537125 7 6 0 -7.240788 -2.022162 -0.374110 8 6 0 -4.218428 -2.176181 -0.362850 9 1 0 -4.325915 2.096056 -0.808093 10 1 0 -6.919608 2.190591 -0.651629 11 1 0 -8.035594 0.356196 0.634252 12 1 0 -8.317801 -1.949961 -0.328582 13 1 0 -3.139716 -2.195181 -0.386662 14 1 0 -3.198850 0.204840 0.282591 15 1 0 -6.897958 -2.977773 -0.748443 16 1 0 -4.660517 -3.121206 -0.646452 17 16 0 -4.808537 0.407773 2.178604 18 8 0 -6.485728 0.365750 1.912548 19 8 0 -4.368653 1.732941 2.594286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485706 0.000000 3 C 2.490598 1.505199 0.000000 4 C 2.832213 2.471119 1.493983 0.000000 5 C 2.467888 2.857717 2.408888 1.344168 0.000000 6 C 1.527236 2.497686 2.642056 2.408572 1.506475 7 C 1.330372 2.506232 3.764748 4.079992 3.561103 8 C 2.503886 1.338681 2.493917 3.607919 4.143804 9 H 3.860921 3.343426 2.226683 1.083781 2.159447 10 H 3.337132 3.889511 3.441932 2.160927 1.080855 11 H 2.228126 3.486072 3.748902 3.379437 2.216682 12 H 2.127482 3.499360 4.613851 4.716846 3.921844 13 H 3.499649 2.136384 2.771918 3.987864 4.791188 14 H 3.467521 2.194168 1.103631 2.184605 3.362669 15 H 2.128527 2.810444 4.259480 4.768812 4.456018 16 H 2.799594 2.134023 3.497985 4.498157 4.831818 17 S 3.073446 2.674839 1.890246 2.681259 3.013878 18 O 2.375011 2.882309 2.681040 2.887290 2.404215 19 O 4.317878 3.900578 2.699044 3.001266 3.446154 6 7 8 9 10 6 C 0.000000 7 C 2.505537 0.000000 8 C 3.778421 3.026303 0.000000 9 H 3.445274 5.064045 4.296720 0.000000 10 H 2.240428 4.234084 5.142808 2.600128 0.000000 11 H 1.107345 2.702795 4.688060 4.343869 2.502782 12 H 2.772692 1.080390 4.105754 5.703976 4.382177 13 H 4.630029 4.104739 1.079142 4.472067 5.795929 14 H 3.745227 4.661337 2.669344 2.456942 4.319725 15 H 3.513235 1.082058 2.823316 5.688823 5.169316 16 H 4.268336 2.817776 1.081177 5.230479 5.772236 17 S 2.688361 4.282147 3.672062 3.464619 3.955412 18 O 1.448656 3.391319 4.096280 3.880804 3.176996 19 O 3.590610 5.582234 4.903923 3.421967 4.153646 11 12 13 14 15 11 H 0.000000 12 H 2.514965 0.000000 13 H 5.614393 5.184213 0.000000 14 H 4.851873 5.587518 2.492287 0.000000 15 H 3.784364 1.802397 3.855868 4.987530 0.000000 16 H 5.012352 3.853385 1.799402 3.749956 2.244352 17 S 3.577930 4.915264 4.017577 2.495424 4.939150 18 O 2.009034 3.706976 4.800056 3.672359 4.293012 19 O 4.379911 6.140252 5.081976 3.007900 6.305715 16 17 18 19 16 H 0.000000 17 S 4.522891 0.000000 18 O 4.694544 1.698682 0.000000 19 O 5.843826 1.456832 2.610744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521182 0.444164 -0.177294 2 6 0 1.082809 -0.935165 0.158267 3 6 0 -0.325480 -0.986080 0.687182 4 6 0 -0.546278 0.068901 1.721709 5 6 0 -0.183853 1.317038 1.378797 6 6 0 0.393914 1.460073 -0.005108 7 6 0 2.737135 0.792615 -0.589519 8 6 0 1.834109 -2.033077 0.009247 9 1 0 -1.018011 -0.211063 2.656412 10 1 0 -0.312874 2.200648 1.987759 11 1 0 0.657230 2.494269 -0.300604 12 1 0 3.017067 1.807159 -0.833612 13 1 0 1.501635 -3.027376 0.264938 14 1 0 -0.640930 -1.993751 1.008262 15 1 0 3.546882 0.087806 -0.725176 16 1 0 2.845060 -2.014805 -0.373622 17 16 0 -1.366078 -0.416678 -0.784541 18 8 0 -0.618404 1.096606 -0.975524 19 8 0 -2.734100 -0.277463 -0.303400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6599034 0.9771779 0.8644585 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 351.1073329311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003868 0.001960 -0.000651 Ang= 0.50 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) = -0.339824380000E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9990 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 0.002809593 0.001484051 0.000590034 2 6 0.001920302 -0.003262199 -0.000600359 3 6 -0.000844815 0.000890367 0.001844302 4 6 -0.000805117 -0.000024271 0.001116550 5 6 0.000914598 0.000993445 0.000107660 6 6 0.000061230 0.000917228 0.001714830 7 6 -0.001481939 -0.003239121 -0.000715759 8 6 -0.002282928 0.002341053 0.000744262 9 1 -0.000095209 -0.000192184 -0.000257433 10 1 0.000244378 -0.000553817 -0.000347170 11 1 -0.000604895 0.000154559 -0.000641315 12 1 -0.000615901 0.000172515 -0.000190515 13 1 0.000112451 0.000249418 0.000117253 14 1 0.000213907 0.000271555 -0.000088049 15 1 -0.000108995 0.000077139 -0.000357296 16 1 0.000012988 0.000312612 0.000127357 17 16 -0.000708496 0.000105055 -0.002925508 18 8 0.001319005 0.000124912 0.000282517 19 8 -0.000060154 -0.000822318 -0.000521362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262199 RMS 0.001156102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003914770 RMS 0.000683211 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.54D-04 DEPred=-2.13D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.8573D+00 3.3520D-01 Trust test= 7.23D-01 RLast= 1.12D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01327 0.01329 0.01338 0.01508 Eigenvalues --- 0.01800 0.02083 0.02135 0.02334 0.02802 Eigenvalues --- 0.03974 0.04428 0.04733 0.05644 0.06984 Eigenvalues --- 0.07837 0.08681 0.10695 0.12231 0.13656 Eigenvalues --- 0.14579 0.15374 0.15665 0.15958 0.15989 Eigenvalues --- 0.16064 0.16127 0.18328 0.20098 0.21330 Eigenvalues --- 0.23920 0.25405 0.31352 0.33642 0.33792 Eigenvalues --- 0.35423 0.37002 0.37230 0.37232 0.37279 Eigenvalues --- 0.37369 0.38087 0.38581 0.40434 0.43595 Eigenvalues --- 0.44766 0.47752 0.49804 0.64310 0.69220 Eigenvalues --- 0.72956 RFO step: Lambda=-8.12290203D-05 EMin= 1.01489773D-02 Quartic linear search produced a step of -0.21267. Iteration 1 RMS(Cart)= 0.00478681 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80758 -0.00041 -0.00108 0.00170 0.00062 2.80820 R2 2.88606 0.00142 0.00021 0.00230 0.00252 2.88857 R3 2.51404 0.00391 0.00317 0.00225 0.00542 2.51945 R4 2.84441 0.00033 -0.00079 0.00182 0.00103 2.84544 R5 2.52974 -0.00374 -0.00248 -0.00322 -0.00570 2.52404 R6 2.82322 -0.00048 -0.00045 -0.00024 -0.00069 2.82252 R7 2.08556 0.00022 -0.00047 0.00114 0.00068 2.08624 R8 3.57205 -0.00284 0.00206 -0.00624 -0.00418 3.56787 R9 2.54011 -0.00104 0.00014 -0.00184 -0.00171 2.53840 R10 2.04805 -0.00007 -0.00004 -0.00005 -0.00009 2.04796 R11 2.84683 0.00035 -0.00083 0.00156 0.00072 2.84755 R12 2.04252 -0.00041 0.00028 -0.00134 -0.00106 2.04146 R13 2.09258 0.00055 -0.00153 0.00317 0.00164 2.09422 R14 2.73756 -0.00026 0.00321 -0.00411 -0.00089 2.73667 R15 2.04164 0.00062 0.00064 0.00031 0.00095 2.04259 R16 2.04479 0.00002 0.00033 -0.00076 -0.00043 2.04437 R17 2.03928 0.00011 0.00035 -0.00014 0.00021 2.03949 R18 2.04313 -0.00031 -0.00022 -0.00047 -0.00069 2.04244 R19 3.21004 -0.00118 -0.00304 0.00052 -0.00251 3.20753 R20 2.75301 -0.00091 -0.00010 -0.00138 -0.00149 2.75153 A1 1.95446 -0.00038 0.00122 -0.00191 -0.00068 1.95377 A2 2.19301 0.00003 -0.00031 0.00057 0.00027 2.19328 A3 2.13570 0.00035 -0.00092 0.00132 0.00042 2.13612 A4 1.96799 0.00001 0.00013 -0.00067 -0.00054 1.96745 A5 2.17814 -0.00007 -0.00019 0.00068 0.00051 2.17864 A6 2.13704 0.00006 0.00005 -0.00004 0.00002 2.13705 A7 1.93662 0.00039 -0.00025 0.00222 0.00197 1.93858 A8 1.98290 -0.00011 0.00204 -0.00214 -0.00009 1.98281 A9 1.80420 -0.00011 -0.00107 -0.00010 -0.00117 1.80303 A10 1.98346 -0.00010 -0.00042 -0.00018 -0.00060 1.98286 A11 1.81839 -0.00020 0.00007 -0.00134 -0.00126 1.81712 A12 1.92219 0.00013 -0.00064 0.00165 0.00101 1.92319 A13 2.02550 0.00022 0.00022 0.00041 0.00063 2.02614 A14 2.07046 -0.00005 0.00017 -0.00017 0.00000 2.07046 A15 2.18615 -0.00016 -0.00030 -0.00015 -0.00045 2.18570 A16 2.01078 -0.00007 0.00074 -0.00105 -0.00030 2.01048 A17 2.19344 -0.00003 -0.00064 0.00059 -0.00004 2.19340 A18 2.07799 0.00011 0.00002 0.00051 0.00054 2.07853 A19 1.90022 0.00006 0.00023 -0.00058 -0.00035 1.89987 A20 1.99946 -0.00007 0.00096 -0.00269 -0.00172 1.99773 A21 1.84769 -0.00006 -0.00068 0.00113 0.00046 1.84814 A22 2.00977 -0.00018 0.00168 -0.00495 -0.00327 2.00650 A23 1.90027 -0.00019 -0.00191 0.00208 0.00017 1.90044 A24 2.15650 -0.00014 0.00050 -0.00178 -0.00131 2.15519 A25 2.15582 0.00019 0.00016 0.00085 0.00097 2.15680 A26 1.97082 -0.00005 -0.00066 0.00106 0.00038 1.97119 A27 2.16082 -0.00029 -0.00070 -0.00068 -0.00138 2.15944 A28 2.15356 0.00002 0.00005 0.00028 0.00033 2.15388 A29 1.96878 0.00027 0.00065 0.00043 0.00108 1.96986 A30 1.68463 0.00093 0.00092 0.00103 0.00196 1.68659 A31 1.86356 -0.00064 0.00038 -0.00313 -0.00274 1.86082 A32 1.94477 -0.00016 0.00161 -0.00335 -0.00174 1.94303 A33 2.04404 -0.00063 0.00029 -0.00161 -0.00131 2.04273 A34 3.84714 -0.00014 0.00028 -0.00155 -0.00127 3.84588 A35 4.31900 -0.00050 0.00090 -0.00690 -0.00599 4.31300 D1 -0.07814 -0.00016 0.00244 -0.00608 -0.00364 -0.08177 D2 3.05677 -0.00005 0.00631 -0.01202 -0.00571 3.05106 D3 3.07037 -0.00030 -0.00226 -0.00251 -0.00476 3.06561 D4 -0.07791 -0.00019 0.00161 -0.00845 -0.00683 -0.08474 D5 0.92242 -0.00009 -0.00320 0.00553 0.00233 0.92475 D6 -3.08228 -0.00035 0.00018 -0.00411 -0.00393 -3.08621 D7 -1.11809 0.00015 -0.00072 0.00279 0.00207 -1.11603 D8 -2.22583 0.00005 0.00133 0.00209 0.00341 -2.22241 D9 0.05266 -0.00021 0.00470 -0.00755 -0.00285 0.04982 D10 2.01685 0.00028 0.00380 -0.00065 0.00315 2.02000 D11 3.13119 0.00029 0.00232 0.00407 0.00639 3.13758 D12 0.00089 -0.00023 0.00232 -0.01094 -0.00861 -0.00773 D13 -0.00282 0.00014 -0.00283 0.00800 0.00516 0.00234 D14 -3.13312 -0.00039 -0.00283 -0.00701 -0.00984 3.14022 D15 -0.80966 0.00022 -0.00098 0.00443 0.00344 -0.80621 D16 -3.06997 0.00012 -0.00193 0.00456 0.00263 -3.06734 D17 1.13028 0.00009 -0.00154 0.00374 0.00220 1.13248 D18 2.33844 0.00012 -0.00475 0.01021 0.00546 2.34390 D19 0.07812 0.00002 -0.00570 0.01034 0.00464 0.08277 D20 -2.00481 -0.00001 -0.00531 0.00952 0.00422 -2.00060 D21 3.13375 -0.00002 -0.00160 0.00620 0.00460 3.13834 D22 0.00178 -0.00008 -0.00387 0.00181 -0.00205 -0.00027 D23 -0.01515 0.00009 0.00262 -0.00030 0.00233 -0.01282 D24 3.13607 0.00003 0.00036 -0.00469 -0.00432 3.13175 D25 0.88633 -0.00005 -0.00002 -0.00176 -0.00178 0.88455 D26 -2.30249 0.00015 0.00219 0.00025 0.00244 -2.30005 D27 -3.13684 0.00005 0.00224 -0.00294 -0.00069 -3.13753 D28 -0.04248 0.00025 0.00444 -0.00092 0.00353 -0.03895 D29 -1.04449 0.00002 0.00128 -0.00189 -0.00061 -1.04510 D30 2.04987 0.00022 0.00348 0.00012 0.00361 2.05348 D31 -1.01776 -0.00030 -0.00201 0.00127 -0.00074 -1.01850 D32 -3.02035 -0.00031 -0.00421 0.00532 0.00111 -3.01924 D33 1.00790 0.00001 -0.00268 0.00316 0.00047 1.00838 D34 -0.99468 -0.00001 -0.00488 0.00720 0.00232 -0.99236 D35 3.14115 -0.00017 -0.00349 0.00302 -0.00046 3.14069 D36 1.13856 -0.00019 -0.00568 0.00707 0.00139 1.13994 D37 -0.00070 0.00014 -0.00051 0.00198 0.00148 0.00078 D38 3.09296 0.00033 0.00325 0.00334 0.00659 3.09955 D39 -3.09152 -0.00008 -0.00289 -0.00019 -0.00307 -3.09460 D40 0.00214 0.00011 0.00087 0.00117 0.00204 0.00417 D41 -0.90667 -0.00002 0.00243 -0.00377 -0.00134 -0.90801 D42 3.10364 0.00019 -0.00057 0.00468 0.00411 3.10775 D43 1.10002 -0.00017 0.00073 -0.00163 -0.00089 1.09913 D44 2.27946 -0.00019 -0.00104 -0.00504 -0.00607 2.27339 D45 0.00659 0.00001 -0.00405 0.00341 -0.00063 0.00596 D46 -1.99703 -0.00034 -0.00274 -0.00289 -0.00563 -2.00265 D47 1.11141 0.00000 -0.00376 0.00430 0.00054 1.11195 D48 -0.92906 0.00006 -0.00274 0.00336 0.00062 -0.92845 D49 -0.06543 0.00005 0.00359 -0.00420 -0.00062 -0.06605 D50 1.87032 -0.00027 0.00489 -0.00811 -0.00322 1.86710 Item Value Threshold Converged? Maximum Force 0.003915 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.024685 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-5.282320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.421091 -1.044734 0.003113 2 6 0 -4.936360 -1.098244 -0.028598 3 6 0 -4.298626 0.206952 0.367654 4 6 0 -4.954946 1.356985 -0.323400 5 6 0 -6.294704 1.408853 -0.241440 6 6 0 -6.933143 0.290996 0.541766 7 6 0 -7.242524 -2.023784 -0.376667 8 6 0 -4.218754 -2.175429 -0.358313 9 1 0 -4.329226 2.096468 -0.809315 10 1 0 -6.921150 2.188363 -0.650056 11 1 0 -8.035484 0.355758 0.635496 12 1 0 -8.319955 -1.947948 -0.335189 13 1 0 -3.139838 -2.193611 -0.378210 14 1 0 -3.198302 0.206642 0.277756 15 1 0 -6.901291 -2.975530 -0.761505 16 1 0 -4.659921 -3.122082 -0.636477 17 16 0 -4.804681 0.406621 2.175614 18 8 0 -6.481484 0.363812 1.915790 19 8 0 -4.366185 1.732813 2.586716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486033 0.000000 3 C 2.490877 1.505742 0.000000 4 C 2.832745 2.472934 1.493616 0.000000 5 C 2.468981 2.859359 2.408296 1.343264 0.000000 6 C 1.528568 2.498489 2.641602 2.407926 1.506858 7 C 1.333238 2.509216 3.767855 4.082333 3.563656 8 C 2.501877 1.335664 2.491816 3.608482 4.143706 9 H 3.860452 3.344296 2.226312 1.083731 2.158332 10 H 3.336106 3.889394 3.440836 2.159595 1.080295 11 H 2.228801 3.487078 3.749399 3.378114 2.215478 12 H 2.129772 3.502101 4.616131 4.716567 3.921549 13 H 3.497420 2.132967 2.767997 3.988026 4.790577 14 H 3.468103 2.194863 1.103990 2.184142 3.361930 15 H 2.131480 2.814660 4.263456 4.769788 4.456594 16 H 2.797529 2.131163 3.495895 4.499677 4.833005 17 S 3.072291 2.672173 1.888035 2.677843 3.011110 18 O 2.376127 2.881954 2.680709 2.886292 2.404296 19 O 4.314210 3.896133 2.693891 2.992769 3.438401 6 7 8 9 10 6 C 0.000000 7 C 2.509471 0.000000 8 C 3.776414 3.027625 0.000000 9 H 3.444638 5.064678 4.297059 0.000000 10 H 2.240666 4.233226 5.141083 2.598437 0.000000 11 H 1.108213 2.704715 4.686363 4.342107 2.500565 12 H 2.775819 1.080893 4.107570 5.701580 4.377770 13 H 4.626964 4.106199 1.079253 4.472726 5.794300 14 H 3.745111 4.664632 2.668364 2.456045 4.318292 15 H 3.517062 1.081832 2.828203 5.687088 5.165133 16 H 4.266720 2.818439 1.080812 5.231873 5.771842 17 S 2.685736 4.285333 3.664843 3.462866 3.954549 18 O 1.448185 3.396344 4.091361 3.880787 3.178971 19 O 3.584680 5.582740 4.895844 3.415646 4.148742 11 12 13 14 15 11 H 0.000000 12 H 2.515992 0.000000 13 H 5.611973 5.186117 0.000000 14 H 4.852684 5.590106 2.488960 0.000000 15 H 3.786223 1.802852 3.860938 4.991834 0.000000 16 H 5.010760 3.855543 1.799836 3.748674 2.249634 17 S 3.579475 4.919886 4.006859 2.494455 4.945845 18 O 2.013488 3.713639 4.792645 3.672484 4.300622 19 O 4.378047 6.141484 5.070653 3.004071 6.309187 16 17 18 19 16 H 0.000000 17 S 4.514483 0.000000 18 O 4.688669 1.697354 0.000000 19 O 5.834831 1.456046 2.607450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522148 0.441657 -0.176712 2 6 0 1.081134 -0.936665 0.160972 3 6 0 -0.327888 -0.983432 0.689865 4 6 0 -0.550574 0.075733 1.719171 5 6 0 -0.186514 1.321565 1.373161 6 6 0 0.393660 1.459239 -0.010698 7 6 0 2.742744 0.789108 -0.585304 8 6 0 1.827466 -2.034323 0.012205 9 1 0 -1.021588 -0.200728 2.655221 10 1 0 -0.311446 2.206054 1.980703 11 1 0 0.661515 2.493597 -0.304792 12 1 0 3.024669 1.804596 -0.825368 13 1 0 1.489881 -3.027454 0.266201 14 1 0 -0.644841 -1.989679 1.015138 15 1 0 3.555368 0.085614 -0.708179 16 1 0 2.836826 -2.019822 -0.373976 17 16 0 -1.364146 -0.418432 -0.783777 18 8 0 -0.616758 1.092672 -0.981225 19 8 0 -2.730382 -0.274492 -0.301335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6613710 0.9782434 0.8650145 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 351.1728785908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001293 0.000600 0.000588 Ang= 0.18 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) = -0.340429554582E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 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 0.000458261 -0.000617110 -0.000123626 2 6 -0.000580073 -0.000028581 0.000249516 3 6 -0.000622712 0.000562426 0.001630440 4 6 0.000143153 -0.000085997 0.000410436 5 6 0.000035519 0.000500529 0.000106093 6 6 -0.000396361 0.000242712 0.000956205 7 6 0.000569445 0.000212720 -0.000508186 8 6 -0.000159515 -0.000580698 0.000277049 9 1 0.000015357 -0.000078443 -0.000182307 10 1 0.000017948 -0.000266713 -0.000252141 11 1 -0.000047794 0.000044562 -0.000190333 12 1 -0.000224261 0.000076772 0.000156067 13 1 0.000262877 0.000059471 -0.000140504 14 1 0.000088528 0.000226175 -0.000089486 15 1 0.000018241 0.000078756 0.000096806 16 1 0.000022710 0.000011913 -0.000125958 17 16 -0.000369870 -0.000305030 -0.002264075 18 8 0.000468856 -0.000063265 -0.000046488 19 8 0.000299692 0.000009800 0.000040491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264075 RMS 0.000480970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908325 RMS 0.000250248 Search for a local minimum. Step number 18 out of a maximum of 114 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 14 15 16 17 18 DE= -6.05D-05 DEPred=-5.28D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.8573D+00 9.2224D-02 Trust test= 1.15D+00 RLast= 3.07D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.01080 0.01318 0.01329 0.01401 0.01552 Eigenvalues --- 0.01783 0.02024 0.02134 0.02329 0.02720 Eigenvalues --- 0.04169 0.04182 0.04669 0.05661 0.06973 Eigenvalues --- 0.07823 0.08679 0.10901 0.12362 0.13523 Eigenvalues --- 0.14638 0.15343 0.15396 0.15953 0.15971 Eigenvalues --- 0.16054 0.16103 0.18236 0.20246 0.21226 Eigenvalues --- 0.23540 0.25135 0.30519 0.33697 0.33789 Eigenvalues --- 0.35590 0.36845 0.37176 0.37230 0.37232 Eigenvalues --- 0.37353 0.38102 0.38462 0.40932 0.43592 Eigenvalues --- 0.44368 0.46227 0.48683 0.57293 0.72668 Eigenvalues --- 0.78999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.31071787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17124 -0.17124 Iteration 1 RMS(Cart)= 0.00362144 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80820 -0.00057 0.00011 -0.00104 -0.00093 2.80726 R2 2.88857 0.00047 0.00043 0.00154 0.00198 2.89055 R3 2.51945 -0.00042 0.00093 -0.00038 0.00054 2.52000 R4 2.84544 0.00030 0.00018 0.00075 0.00093 2.84636 R5 2.52404 0.00048 -0.00098 0.00041 -0.00056 2.52348 R6 2.82252 -0.00024 -0.00012 -0.00043 -0.00055 2.82197 R7 2.08624 0.00010 0.00012 0.00057 0.00069 2.08692 R8 3.56787 -0.00191 -0.00072 -0.00465 -0.00537 3.56250 R9 2.53840 0.00000 -0.00029 0.00032 0.00003 2.53843 R10 2.04796 0.00004 -0.00002 0.00026 0.00025 2.04820 R11 2.84755 0.00021 0.00012 0.00099 0.00111 2.84866 R12 2.04146 -0.00011 -0.00018 -0.00057 -0.00075 2.04071 R13 2.09422 0.00003 0.00028 0.00086 0.00114 2.09535 R14 2.73667 -0.00032 -0.00015 -0.00158 -0.00173 2.73494 R15 2.04259 0.00023 0.00016 0.00062 0.00078 2.04338 R16 2.04437 -0.00010 -0.00007 -0.00049 -0.00057 2.04380 R17 2.03949 0.00026 0.00004 0.00058 0.00062 2.04011 R18 2.04244 0.00001 -0.00012 -0.00010 -0.00022 2.04222 R19 3.20753 -0.00037 -0.00043 -0.00066 -0.00109 3.20645 R20 2.75153 0.00011 -0.00025 0.00087 0.00061 2.75214 A1 1.95377 0.00009 -0.00012 0.00053 0.00040 1.95417 A2 2.19328 -0.00015 0.00005 -0.00144 -0.00139 2.19189 A3 2.13612 0.00007 0.00007 0.00092 0.00099 2.13711 A4 1.96745 -0.00007 -0.00009 -0.00064 -0.00074 1.96671 A5 2.17864 -0.00010 0.00009 -0.00076 -0.00067 2.17798 A6 2.13705 0.00018 0.00000 0.00140 0.00140 2.13846 A7 1.93858 0.00015 0.00034 0.00151 0.00185 1.94043 A8 1.98281 -0.00002 -0.00002 -0.00034 -0.00035 1.98246 A9 1.80303 -0.00008 -0.00020 -0.00186 -0.00206 1.80097 A10 1.98286 -0.00012 -0.00010 -0.00126 -0.00137 1.98149 A11 1.81712 0.00002 -0.00022 -0.00009 -0.00031 1.81682 A12 1.92319 0.00007 0.00017 0.00207 0.00224 1.92543 A13 2.02614 0.00002 0.00011 0.00039 0.00050 2.02664 A14 2.07046 -0.00001 0.00000 -0.00011 -0.00011 2.07034 A15 2.18570 -0.00001 -0.00008 -0.00014 -0.00022 2.18547 A16 2.01048 -0.00010 -0.00005 -0.00053 -0.00058 2.00990 A17 2.19340 0.00007 -0.00001 0.00050 0.00048 2.19388 A18 2.07853 0.00004 0.00009 0.00025 0.00033 2.07886 A19 1.89987 -0.00009 -0.00006 -0.00128 -0.00134 1.89853 A20 1.99773 0.00005 -0.00030 -0.00097 -0.00127 1.99646 A21 1.84814 -0.00012 0.00008 0.00083 0.00091 1.84905 A22 2.00650 -0.00006 -0.00056 -0.00224 -0.00281 2.00369 A23 1.90044 0.00000 0.00003 0.00014 0.00017 1.90061 A24 2.15519 -0.00012 -0.00022 -0.00122 -0.00145 2.15374 A25 2.15680 0.00001 0.00017 -0.00005 0.00011 2.15691 A26 1.97119 0.00011 0.00006 0.00128 0.00134 1.97253 A27 2.15944 -0.00005 -0.00024 -0.00058 -0.00086 2.15858 A28 2.15388 0.00006 0.00006 0.00011 0.00012 2.15400 A29 1.96986 -0.00001 0.00019 0.00042 0.00055 1.97041 A30 1.68659 0.00054 0.00034 0.00180 0.00214 1.68873 A31 1.86082 -0.00020 -0.00047 -0.00053 -0.00100 1.85981 A32 1.94303 0.00006 -0.00030 0.00307 0.00277 1.94581 A33 2.04273 -0.00037 -0.00022 -0.00123 -0.00145 2.04127 A34 3.84588 -0.00007 -0.00022 -0.00014 -0.00036 3.84551 A35 4.31300 -0.00023 -0.00103 -0.00506 -0.00608 4.30692 D1 -0.08177 -0.00014 -0.00062 -0.00568 -0.00631 -0.08808 D2 3.05106 -0.00007 -0.00098 -0.00621 -0.00719 3.04388 D3 3.06561 -0.00017 -0.00082 -0.00651 -0.00733 3.05828 D4 -0.08474 -0.00010 -0.00117 -0.00704 -0.00821 -0.09295 D5 0.92475 0.00008 0.00040 0.00390 0.00430 0.92905 D6 -3.08621 -0.00004 -0.00067 -0.00112 -0.00179 -3.08800 D7 -1.11603 0.00018 0.00035 0.00393 0.00429 -1.11174 D8 -2.22241 0.00011 0.00058 0.00469 0.00528 -2.21714 D9 0.04982 -0.00002 -0.00049 -0.00034 -0.00082 0.04899 D10 2.02000 0.00021 0.00054 0.00472 0.00526 2.02526 D11 3.13758 -0.00008 0.00109 -0.00445 -0.00335 3.13422 D12 -0.00773 0.00007 -0.00148 0.00220 0.00073 -0.00700 D13 0.00234 -0.00011 0.00088 -0.00536 -0.00447 -0.00213 D14 3.14022 0.00004 -0.00169 0.00130 -0.00039 3.13983 D15 -0.80621 0.00003 0.00059 0.00420 0.00479 -0.80143 D16 -3.06734 0.00009 0.00045 0.00491 0.00536 -3.06198 D17 1.13248 0.00007 0.00038 0.00376 0.00414 1.13662 D18 2.34390 -0.00004 0.00093 0.00472 0.00566 2.34955 D19 0.08277 0.00002 0.00080 0.00543 0.00623 0.08899 D20 -2.00060 0.00000 0.00072 0.00429 0.00501 -1.99559 D21 3.13834 -0.00016 0.00079 -0.01104 -0.01025 3.12810 D22 -0.00027 0.00007 -0.00035 0.00974 0.00939 0.00912 D23 -0.01282 -0.00009 0.00040 -0.01162 -0.01122 -0.02404 D24 3.13175 0.00014 -0.00074 0.00916 0.00842 3.14017 D25 0.88455 0.00002 -0.00030 -0.00070 -0.00101 0.88354 D26 -2.30005 0.00011 0.00042 0.00260 0.00302 -2.29704 D27 -3.13753 0.00001 -0.00012 -0.00092 -0.00104 -3.13858 D28 -0.03895 0.00011 0.00060 0.00238 0.00298 -0.03597 D29 -1.04510 0.00004 -0.00010 0.00085 0.00075 -1.04436 D30 2.05348 0.00014 0.00062 0.00415 0.00477 2.05826 D31 -1.01850 -0.00006 -0.00013 -0.00117 -0.00129 -1.01979 D32 -3.01924 -0.00028 0.00019 -0.00502 -0.00483 -3.02407 D33 1.00838 0.00008 0.00008 -0.00028 -0.00019 1.00819 D34 -0.99236 -0.00014 0.00040 -0.00413 -0.00373 -0.99610 D35 3.14069 -0.00002 -0.00008 -0.00074 -0.00082 3.13987 D36 1.13994 -0.00024 0.00024 -0.00460 -0.00436 1.13559 D37 0.00078 0.00004 0.00025 -0.00025 0.00000 0.00078 D38 3.09955 0.00017 0.00113 0.00586 0.00699 3.10654 D39 -3.09460 -0.00006 -0.00053 -0.00380 -0.00433 -3.09892 D40 0.00417 0.00007 0.00035 0.00231 0.00266 0.00684 D41 -0.90801 0.00003 -0.00023 -0.00018 -0.00040 -0.90841 D42 3.10775 0.00010 0.00070 0.00418 0.00487 3.11262 D43 1.09913 -0.00015 -0.00015 0.00020 0.00004 1.09917 D44 2.27339 -0.00008 -0.00104 -0.00587 -0.00691 2.26648 D45 0.00596 -0.00002 -0.00011 -0.00152 -0.00163 0.00433 D46 -2.00265 -0.00027 -0.00096 -0.00550 -0.00646 -2.00911 D47 1.11195 -0.00009 0.00009 -0.00122 -0.00113 1.11081 D48 -0.92845 0.00007 0.00011 -0.00024 -0.00013 -0.92858 D49 -0.06605 -0.00004 -0.00011 0.00017 0.00007 -0.06598 D50 1.86710 0.00001 -0.00055 0.00125 0.00071 1.86781 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016269 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-2.017882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420595 -1.044283 0.003762 2 6 0 -4.936351 -1.098918 -0.025569 3 6 0 -4.299091 0.208044 0.367472 4 6 0 -4.956715 1.357829 -0.322124 5 6 0 -6.296379 1.409791 -0.238469 6 6 0 -6.933391 0.291019 0.545727 7 6 0 -7.240910 -2.022401 -0.381803 8 6 0 -4.219923 -2.178208 -0.349704 9 1 0 -4.331944 2.095655 -0.812056 10 1 0 -6.923913 2.185791 -0.651031 11 1 0 -8.036692 0.355379 0.635467 12 1 0 -8.318729 -1.946856 -0.339050 13 1 0 -3.140805 -2.194452 -0.376758 14 1 0 -3.198687 0.208821 0.274165 15 1 0 -6.898589 -2.972493 -0.768914 16 1 0 -4.661870 -3.122995 -0.632481 17 16 0 -4.803105 0.406448 2.173175 18 8 0 -6.480073 0.363418 1.918258 19 8 0 -4.359904 1.731311 2.584662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485539 0.000000 3 C 2.490259 1.506231 0.000000 4 C 2.831835 2.474665 1.493324 0.000000 5 C 2.469126 2.861577 2.408426 1.343279 0.000000 6 C 1.529613 2.499294 2.641628 2.408007 1.507448 7 C 1.333526 2.508130 3.767041 4.080081 3.562671 8 C 2.500737 1.335366 2.492952 3.612088 4.147021 9 H 3.858398 3.345022 2.226082 1.083863 2.158336 10 H 3.333985 3.889848 3.440715 2.159530 1.079899 11 H 2.229321 3.487701 3.750092 3.377595 2.214552 12 H 2.129570 3.501106 4.615220 4.714272 3.920088 13 H 3.496384 2.132490 2.769023 3.989889 4.792425 14 H 3.467575 2.195336 1.104353 2.183218 3.361669 15 H 2.131548 2.813045 4.261992 4.766779 4.455159 16 H 2.796241 2.130861 3.496761 4.501226 4.834565 17 S 3.070382 2.668024 1.885195 2.674928 3.008752 18 O 2.377069 2.880966 2.680628 2.885964 2.404186 19 O 4.314095 3.893044 2.690720 2.990832 3.438514 6 7 8 9 10 6 C 0.000000 7 C 2.511332 0.000000 8 C 3.776479 3.025173 0.000000 9 H 3.444969 5.060196 4.300259 0.000000 10 H 2.241089 4.228693 5.142650 2.598529 0.000000 11 H 1.108814 2.705909 4.685868 4.341548 2.498752 12 H 2.776702 1.081308 4.105344 5.697375 4.372826 13 H 4.627337 4.103716 1.079578 4.473625 5.794278 14 H 3.745466 4.663498 2.670214 2.454444 4.317604 15 H 3.518522 1.081533 2.825222 5.681166 5.159692 16 H 4.266553 2.815243 1.080695 5.232152 5.770649 17 S 2.683288 4.286037 3.658616 3.462228 3.954748 18 O 1.447267 3.400189 4.088007 3.881974 3.181082 19 O 3.585322 5.584842 4.890240 3.416317 4.153361 11 12 13 14 15 11 H 0.000000 12 H 2.515852 0.000000 13 H 5.612125 5.183977 0.000000 14 H 4.853691 5.589079 2.490536 0.000000 15 H 3.787122 1.803749 3.857470 4.989794 0.000000 16 H 5.009611 3.852534 1.800340 3.750188 2.245924 17 S 3.580956 4.920256 4.003758 2.493883 4.946128 18 O 2.017098 3.716646 4.791712 3.673478 4.303992 19 O 4.383073 6.144046 5.066342 3.000800 6.310084 16 17 18 19 16 H 0.000000 17 S 4.510944 0.000000 18 O 4.686919 1.696778 0.000000 19 O 5.831422 1.456369 2.609663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522443 0.439292 -0.177164 2 6 0 1.078886 -0.937073 0.162984 3 6 0 -0.329867 -0.978697 0.694410 4 6 0 -0.552127 0.085940 1.717721 5 6 0 -0.187190 1.329863 1.365762 6 6 0 0.393849 1.459596 -0.019143 7 6 0 2.746147 0.782764 -0.580732 8 6 0 1.822515 -2.036066 0.013213 9 1 0 -1.020346 -0.186021 2.656639 10 1 0 -0.306115 2.216437 1.970762 11 1 0 0.666301 2.493088 -0.314328 12 1 0 3.029245 1.797154 -0.825876 13 1 0 1.486068 -3.027179 0.277769 14 1 0 -0.647280 -1.982875 1.026783 15 1 0 3.557645 0.077344 -0.697207 16 1 0 2.833778 -2.023038 -0.367680 17 16 0 -1.362654 -0.420526 -0.780635 18 8 0 -0.615701 1.088870 -0.987622 19 8 0 -2.729896 -0.277645 -0.299754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6623639 0.9790767 0.8651605 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 351.2019018905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002066 0.000242 0.000461 Ang= 0.24 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) = -0.340612552401E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9990 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 -0.000141706 -0.000578257 0.000039051 2 6 -0.000616439 0.000523338 0.000320544 3 6 -0.000341341 0.000111702 0.001187661 4 6 -0.000052640 -0.000026816 -0.000138065 5 6 0.000183122 -0.000057648 -0.000039858 6 6 -0.000627321 0.000064936 0.000048074 7 6 0.000402994 0.000734996 0.000026976 8 6 0.000358845 -0.000254675 -0.001086984 9 1 -0.000002460 -0.000035794 -0.000039317 10 1 -0.000058687 -0.000036028 -0.000099519 11 1 0.000357775 -0.000049853 0.000197637 12 1 -0.000041473 0.000018345 -0.000027447 13 1 0.000150829 -0.000155915 0.000339637 14 1 -0.000001065 0.000163415 0.000006060 15 1 0.000001661 0.000009230 0.000000820 16 1 0.000037040 -0.000192949 0.000333044 17 16 0.000264319 -0.000073486 -0.000922064 18 8 0.000066365 -0.000022179 -0.000152025 19 8 0.000060182 -0.000142364 0.000005774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187661 RMS 0.000342788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920301 RMS 0.000179941 Search for a local minimum. Step number 19 out of a maximum of 114 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 14 15 16 17 18 19 DE= -1.83D-05 DEPred=-2.02D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 4.8573D+00 1.0926D-01 Trust test= 9.07D-01 RLast= 3.64D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00884 0.01220 0.01329 0.01342 0.01686 Eigenvalues --- 0.01903 0.02132 0.02182 0.02556 0.02778 Eigenvalues --- 0.04184 0.04339 0.04846 0.05652 0.07055 Eigenvalues --- 0.07831 0.08686 0.10964 0.12515 0.13924 Eigenvalues --- 0.14748 0.15263 0.15418 0.15934 0.15982 Eigenvalues --- 0.16043 0.16102 0.18163 0.20560 0.21104 Eigenvalues --- 0.23603 0.25076 0.28953 0.33699 0.33795 Eigenvalues --- 0.35627 0.36492 0.37129 0.37231 0.37232 Eigenvalues --- 0.37413 0.38192 0.38361 0.40202 0.42940 Eigenvalues --- 0.43600 0.46004 0.49215 0.55421 0.72633 Eigenvalues --- 0.80546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.50908158D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82610 0.42619 -0.25229 Iteration 1 RMS(Cart)= 0.00667364 RMS(Int)= 0.00002508 Iteration 2 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80726 -0.00012 0.00032 -0.00062 -0.00030 2.80696 R2 2.89055 -0.00010 0.00029 0.00108 0.00137 2.89192 R3 2.52000 -0.00078 0.00127 -0.00185 -0.00058 2.51942 R4 2.84636 0.00003 0.00010 0.00067 0.00077 2.84713 R5 2.52348 0.00088 -0.00134 0.00179 0.00045 2.52392 R6 2.82197 0.00001 -0.00008 -0.00019 -0.00027 2.82170 R7 2.08692 0.00000 0.00005 0.00057 0.00062 2.08755 R8 3.56250 -0.00092 -0.00012 -0.00495 -0.00507 3.55743 R9 2.53843 -0.00009 -0.00044 0.00035 -0.00009 2.53834 R10 2.04820 -0.00001 -0.00007 0.00026 0.00019 2.04840 R11 2.84866 0.00002 -0.00001 0.00108 0.00107 2.84973 R12 2.04071 0.00005 -0.00014 -0.00039 -0.00052 2.04019 R13 2.09535 -0.00034 0.00022 0.00045 0.00067 2.09602 R14 2.73494 -0.00015 0.00008 -0.00239 -0.00231 2.73262 R15 2.04338 0.00004 0.00010 0.00041 0.00051 2.04389 R16 2.04380 -0.00001 -0.00001 -0.00043 -0.00044 2.04336 R17 2.04011 0.00014 -0.00005 0.00054 0.00049 2.04059 R18 2.04222 0.00007 -0.00014 0.00005 -0.00009 2.04213 R19 3.20645 0.00005 -0.00044 0.00012 -0.00032 3.20613 R20 2.75214 -0.00011 -0.00048 0.00076 0.00027 2.75241 A1 1.95417 0.00007 -0.00024 0.00018 -0.00007 1.95410 A2 2.19189 0.00015 0.00031 -0.00070 -0.00039 2.19150 A3 2.13711 -0.00022 -0.00007 0.00053 0.00047 2.13758 A4 1.96671 -0.00005 -0.00001 -0.00073 -0.00075 1.96596 A5 2.17798 0.00016 0.00024 -0.00020 0.00004 2.17802 A6 2.13846 -0.00010 -0.00024 0.00092 0.00068 2.13914 A7 1.94043 -0.00010 0.00017 0.00049 0.00067 1.94110 A8 1.98246 0.00005 0.00004 -0.00052 -0.00048 1.98198 A9 1.80097 0.00002 0.00006 -0.00102 -0.00096 1.80001 A10 1.98149 -0.00006 0.00009 -0.00120 -0.00111 1.98038 A11 1.81682 0.00018 -0.00026 0.00111 0.00085 1.81767 A12 1.92543 -0.00007 -0.00014 0.00135 0.00122 1.92665 A13 2.02664 -0.00002 0.00007 0.00013 0.00020 2.02683 A14 2.07034 0.00000 0.00002 -0.00008 -0.00007 2.07027 A15 2.18547 0.00001 -0.00007 0.00004 -0.00004 2.18543 A16 2.00990 0.00001 0.00002 -0.00068 -0.00066 2.00924 A17 2.19388 0.00002 -0.00009 0.00071 0.00060 2.19449 A18 2.07886 -0.00003 0.00008 0.00011 0.00019 2.07905 A19 1.89853 -0.00012 0.00015 -0.00213 -0.00199 1.89654 A20 1.99646 0.00005 -0.00021 -0.00049 -0.00072 1.99574 A21 1.84905 -0.00007 -0.00004 0.00109 0.00105 1.85011 A22 2.00369 0.00007 -0.00034 -0.00142 -0.00176 2.00193 A23 1.90061 0.00006 0.00001 0.00120 0.00121 1.90182 A24 2.15374 0.00000 -0.00008 -0.00099 -0.00108 2.15266 A25 2.15691 0.00000 0.00023 -0.00010 0.00011 2.15702 A26 1.97253 0.00001 -0.00014 0.00110 0.00095 1.97348 A27 2.15858 0.00003 -0.00020 -0.00009 -0.00033 2.15825 A28 2.15400 0.00006 0.00006 0.00033 0.00035 2.15435 A29 1.97041 -0.00008 0.00018 0.00004 0.00017 1.97058 A30 1.68873 0.00011 0.00012 0.00090 0.00102 1.68976 A31 1.85981 -0.00002 -0.00052 -0.00041 -0.00092 1.85889 A32 1.94581 0.00000 -0.00092 0.00207 0.00115 1.94696 A33 2.04127 -0.00007 -0.00008 -0.00062 -0.00070 2.04057 A34 3.84551 -0.00002 -0.00026 0.00060 0.00034 3.84585 A35 4.30692 0.00001 -0.00045 -0.00329 -0.00375 4.30317 D1 -0.08808 -0.00001 0.00018 -0.00576 -0.00558 -0.09366 D2 3.04388 -0.00004 -0.00019 -0.00802 -0.00821 3.03566 D3 3.05828 -0.00005 0.00007 -0.00797 -0.00790 3.05038 D4 -0.09295 -0.00008 -0.00030 -0.01024 -0.01053 -0.10348 D5 0.92905 0.00009 -0.00016 0.00520 0.00505 0.93410 D6 -3.08800 0.00012 -0.00068 0.00099 0.00031 -3.08769 D7 -1.11174 0.00012 -0.00022 0.00428 0.00406 -1.10767 D8 -2.21714 0.00013 -0.00006 0.00733 0.00728 -2.20986 D9 0.04899 0.00016 -0.00058 0.00312 0.00255 0.05154 D10 2.02526 0.00015 -0.00012 0.00641 0.00630 2.03155 D11 3.13422 0.00005 0.00220 0.00209 0.00428 3.13851 D12 -0.00700 0.00002 -0.00230 -0.00060 -0.00290 -0.00990 D13 -0.00213 0.00001 0.00208 -0.00034 0.00173 -0.00039 D14 3.13983 -0.00002 -0.00242 -0.00303 -0.00544 3.13439 D15 -0.80143 -0.00011 0.00004 0.00301 0.00305 -0.79838 D16 -3.06198 0.00003 -0.00027 0.00469 0.00442 -3.05757 D17 1.13662 0.00007 -0.00016 0.00397 0.00380 1.14042 D18 2.34955 -0.00008 0.00039 0.00522 0.00562 2.35517 D19 0.08899 0.00005 0.00009 0.00690 0.00699 0.09598 D20 -1.99559 0.00010 0.00019 0.00618 0.00637 -1.98922 D21 3.12810 0.00033 0.00294 0.00857 0.01152 3.13961 D22 0.00912 -0.00030 -0.00215 -0.00735 -0.00950 -0.00038 D23 -0.02404 0.00030 0.00254 0.00609 0.00863 -0.01542 D24 3.14017 -0.00034 -0.00255 -0.00983 -0.01239 3.12778 D25 0.88354 0.00013 -0.00027 0.00061 0.00033 0.88387 D26 -2.29704 0.00009 0.00009 0.00272 0.00281 -2.29422 D27 -3.13858 0.00005 0.00001 -0.00071 -0.00070 -3.13928 D28 -0.03597 0.00001 0.00037 0.00141 0.00178 -0.03419 D29 -1.04436 0.00005 -0.00028 0.00101 0.00072 -1.04363 D30 2.05826 0.00001 0.00008 0.00313 0.00321 2.06146 D31 -1.01979 -0.00003 0.00004 -0.00070 -0.00066 -1.02045 D32 -3.02407 -0.00007 0.00112 -0.00316 -0.00204 -3.02611 D33 1.00819 -0.00006 0.00015 -0.00013 0.00002 1.00821 D34 -0.99610 -0.00010 0.00123 -0.00259 -0.00136 -0.99745 D35 3.13987 -0.00006 0.00003 -0.00018 -0.00015 3.13972 D36 1.13559 -0.00010 0.00111 -0.00264 -0.00153 1.13406 D37 0.00078 -0.00003 0.00037 -0.00040 -0.00003 0.00076 D38 3.10654 -0.00005 0.00045 0.00419 0.00464 3.11118 D39 -3.09892 0.00002 -0.00002 -0.00267 -0.00269 -3.10162 D40 0.00684 -0.00001 0.00005 0.00192 0.00197 0.00881 D41 -0.90841 -0.00006 -0.00027 -0.00148 -0.00174 -0.91016 D42 3.11262 -0.00008 0.00019 0.00225 0.00243 3.11505 D43 1.09917 -0.00018 -0.00023 -0.00069 -0.00092 1.09825 D44 2.26648 -0.00004 -0.00033 -0.00576 -0.00609 2.26040 D45 0.00433 -0.00006 0.00013 -0.00203 -0.00191 0.00242 D46 -2.00911 -0.00015 -0.00030 -0.00497 -0.00526 -2.01438 D47 1.11081 -0.00006 0.00033 -0.00056 -0.00024 1.11058 D48 -0.92858 0.00009 0.00018 0.00076 0.00093 -0.92764 D49 -0.06598 0.00001 -0.00017 -0.00051 -0.00068 -0.06666 D50 1.86781 0.00004 -0.00093 0.00003 -0.00091 1.86690 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.029859 0.001800 NO RMS Displacement 0.006675 0.001200 NO Predicted change in Energy=-1.625463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420393 -1.043892 0.003539 2 6 0 -4.936321 -1.098675 -0.026142 3 6 0 -4.299699 0.209631 0.365013 4 6 0 -4.960162 1.358853 -0.322493 5 6 0 -6.299572 1.409990 -0.235071 6 6 0 -6.933037 0.289946 0.551270 7 6 0 -7.240336 -2.019405 -0.388307 8 6 0 -4.219865 -2.179470 -0.346155 9 1 0 -4.337378 2.095985 -0.816209 10 1 0 -6.929409 2.183036 -0.648945 11 1 0 -8.036711 0.353382 0.641440 12 1 0 -8.318380 -1.941713 -0.348354 13 1 0 -3.140332 -2.198308 -0.363508 14 1 0 -3.199358 0.211914 0.267205 15 1 0 -6.898055 -2.965793 -0.783783 16 1 0 -4.661493 -3.127935 -0.616680 17 16 0 -4.798120 0.405153 2.169784 18 8 0 -6.475841 0.360455 1.921320 19 8 0 -4.353205 1.729745 2.580809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485379 0.000000 3 C 2.489844 1.506637 0.000000 4 C 2.830505 2.475447 1.493180 0.000000 5 C 2.468415 2.862779 2.408413 1.343233 0.000000 6 C 1.530339 2.499709 2.641138 2.407957 1.508015 7 C 1.333220 2.507467 3.766090 4.076292 3.559392 8 C 2.500830 1.335603 2.493980 3.615015 4.149909 9 H 3.856134 3.344965 2.225991 1.083964 2.158359 10 H 3.331350 3.889718 3.440611 2.159579 1.079623 11 H 2.229748 3.488058 3.749978 3.377172 2.214124 12 H 2.128912 3.500408 4.613781 4.708719 3.914376 13 H 3.496598 2.132741 2.770026 3.995855 4.797614 14 H 3.467223 2.195618 1.104682 2.182577 3.361397 15 H 2.131136 2.812214 4.260810 4.761385 4.450477 16 H 2.796719 2.131235 3.497708 4.506330 4.839596 17 S 3.069873 2.665088 1.882512 2.673434 3.007887 18 O 2.377636 2.879547 2.679633 2.885963 2.404707 19 O 4.313775 3.890525 2.687632 2.989168 3.437989 6 7 8 9 10 6 C 0.000000 7 C 2.512040 0.000000 8 C 3.776863 3.025003 0.000000 9 H 3.445174 5.054375 4.302822 0.000000 10 H 2.241498 4.221980 5.144392 2.598880 0.000000 11 H 1.109167 2.706420 4.686043 4.341252 2.497768 12 H 2.776473 1.081579 4.105407 5.689488 4.362700 13 H 4.627401 4.103980 1.079836 4.480938 5.799547 14 H 3.745282 4.662401 2.671397 2.453283 4.317166 15 H 3.519010 1.081299 2.825336 5.672717 5.150690 16 H 4.266841 2.816278 1.080650 5.237767 5.775023 17 S 2.681554 4.287976 3.653027 3.462275 3.955817 18 O 1.446043 3.403317 4.084372 3.883189 3.183361 19 O 3.584353 5.586350 4.885372 3.416741 4.156153 11 12 13 14 15 11 H 0.000000 12 H 2.515252 0.000000 13 H 5.612091 5.184424 0.000000 14 H 4.853869 5.587612 2.492079 0.000000 15 H 3.787443 1.804346 3.858256 4.988262 0.000000 16 H 5.009444 3.853822 1.800620 3.751491 2.248649 17 S 3.581479 4.923519 3.992974 2.492626 4.949401 18 O 2.018529 3.721069 4.784697 3.673350 4.308106 19 O 4.384490 6.146725 5.056645 2.997988 6.312276 16 17 18 19 16 H 0.000000 17 S 4.501751 0.000000 18 O 4.679975 1.696608 0.000000 19 O 5.823747 1.456514 2.610644 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523243 0.436242 -0.178645 2 6 0 1.076638 -0.937481 0.167445 3 6 0 -0.332059 -0.972305 0.700657 4 6 0 -0.551944 0.099631 1.716624 5 6 0 -0.185582 1.340599 1.355996 6 6 0 0.394707 1.459225 -0.030835 7 6 0 2.749533 0.775723 -0.576693 8 6 0 1.816360 -2.039511 0.018526 9 1 0 -1.017729 -0.165661 2.658773 10 1 0 -0.298852 2.230920 1.956066 11 1 0 0.670296 2.490737 -0.331310 12 1 0 3.035283 1.789438 -0.822744 13 1 0 1.473540 -3.030043 0.278078 14 1 0 -0.650452 -1.973627 1.041688 15 1 0 3.561550 0.069368 -0.681090 16 1 0 2.823213 -2.032278 -0.373901 17 16 0 -1.362242 -0.424310 -0.776597 18 8 0 -0.613884 1.082422 -0.996135 19 8 0 -2.729409 -0.277750 -0.296173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630867 0.9799874 0.8652613 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 351.2356450143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002798 0.000075 0.000780 Ang= 0.33 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) = -0.340705734471E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 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 -0.000024508 -0.000132252 0.000156163 2 6 -0.000381672 0.000418383 0.000129696 3 6 -0.000018534 -0.000277910 0.000515687 4 6 -0.000149179 0.000120998 -0.000454937 5 6 0.000232613 -0.000412242 -0.000018067 6 6 -0.000853231 -0.000050139 -0.000763676 7 6 -0.000035041 0.000869357 -0.000417469 8 6 0.000382858 -0.000285970 0.000380532 9 1 -0.000021489 -0.000022385 0.000044423 10 1 -0.000101135 0.000111816 -0.000006103 11 1 0.000566015 -0.000107527 0.000402646 12 1 0.000047962 -0.000157022 0.000110037 13 1 0.000008165 -0.000008698 -0.000182937 14 1 -0.000063107 0.000128928 0.000041764 15 1 -0.000010612 -0.000164838 0.000128233 16 1 0.000014788 -0.000017984 -0.000178527 17 16 0.000534303 0.000091049 -0.000014400 18 8 -0.000086749 0.000053728 0.000058021 19 8 -0.000041447 -0.000157294 0.000068913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869357 RMS 0.000291392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536628 RMS 0.000143437 Search for a local minimum. Step number 20 out of a maximum of 114 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 14 15 16 17 18 19 20 DE= -9.32D-06 DEPred=-1.63D-05 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 4.8573D+00 1.0844D-01 Trust test= 5.73D-01 RLast= 3.61D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00774 0.01268 0.01328 0.01343 0.01560 Eigenvalues --- 0.01998 0.02131 0.02173 0.02603 0.03761 Eigenvalues --- 0.04313 0.04493 0.04791 0.05637 0.07096 Eigenvalues --- 0.07837 0.08658 0.10842 0.12489 0.14036 Eigenvalues --- 0.14712 0.15387 0.15803 0.15954 0.16021 Eigenvalues --- 0.16069 0.16104 0.18294 0.20813 0.21235 Eigenvalues --- 0.24449 0.25892 0.28692 0.33692 0.33817 Eigenvalues --- 0.35806 0.36150 0.37118 0.37231 0.37232 Eigenvalues --- 0.37585 0.38174 0.38446 0.39638 0.42642 Eigenvalues --- 0.43610 0.47088 0.49407 0.55004 0.72680 Eigenvalues --- 0.78084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.39873472D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81612 0.26247 -0.15465 0.07606 Iteration 1 RMS(Cart)= 0.00224273 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80696 0.00006 -0.00007 0.00024 0.00018 2.80714 R2 2.89192 -0.00035 -0.00029 0.00025 -0.00004 2.89188 R3 2.51942 -0.00035 -0.00026 0.00010 -0.00016 2.51926 R4 2.84713 -0.00013 -0.00015 0.00011 -0.00003 2.84710 R5 2.52392 0.00047 0.00031 0.00003 0.00033 2.52426 R6 2.82170 0.00023 0.00006 0.00017 0.00023 2.82193 R7 2.08755 -0.00007 -0.00011 0.00008 -0.00003 2.08752 R8 3.55743 -0.00010 0.00083 -0.00163 -0.00080 3.55663 R9 2.53834 -0.00009 0.00015 -0.00046 -0.00032 2.53803 R10 2.04840 -0.00005 -0.00001 -0.00009 -0.00009 2.04830 R11 2.84973 -0.00012 -0.00016 0.00004 -0.00013 2.84961 R12 2.04019 0.00014 0.00012 0.00005 0.00017 2.04036 R13 2.09602 -0.00054 -0.00016 -0.00082 -0.00097 2.09505 R14 2.73262 0.00022 0.00036 -0.00005 0.00031 2.73293 R15 2.04389 -0.00006 -0.00010 0.00022 0.00011 2.04400 R16 2.04336 0.00009 0.00007 0.00005 0.00012 2.04348 R17 2.04059 0.00001 -0.00006 0.00022 0.00016 2.04076 R18 2.04213 0.00005 0.00005 -0.00004 0.00001 2.04215 R19 3.20613 0.00030 0.00016 -0.00056 -0.00039 3.20573 R20 2.75241 -0.00014 0.00011 -0.00061 -0.00049 2.75192 A1 1.95410 0.00005 0.00010 -0.00013 -0.00003 1.95407 A2 2.19150 0.00025 -0.00006 0.00101 0.00095 2.19245 A3 2.13758 -0.00030 -0.00004 -0.00088 -0.00092 2.13666 A4 1.96596 0.00002 0.00012 -0.00035 -0.00023 1.96573 A5 2.17802 0.00021 -0.00010 0.00093 0.00083 2.17885 A6 2.13914 -0.00022 -0.00002 -0.00056 -0.00058 2.13856 A7 1.94110 -0.00022 -0.00013 -0.00066 -0.00079 1.94031 A8 1.98198 0.00010 0.00007 0.00058 0.00065 1.98262 A9 1.80001 0.00007 0.00010 -0.00012 -0.00001 1.80000 A10 1.98038 -0.00002 0.00014 -0.00066 -0.00052 1.97986 A11 1.81767 0.00023 -0.00008 0.00157 0.00148 1.81915 A12 1.92665 -0.00014 -0.00012 -0.00057 -0.00070 1.92595 A13 2.02683 -0.00006 -0.00005 -0.00001 -0.00006 2.02677 A14 2.07027 0.00002 0.00000 0.00006 0.00006 2.07034 A15 2.18543 0.00003 0.00002 -0.00003 -0.00001 2.18543 A16 2.00924 0.00010 0.00010 -0.00003 0.00007 2.00931 A17 2.19449 -0.00002 -0.00007 0.00011 0.00004 2.19453 A18 2.07905 -0.00007 -0.00005 -0.00004 -0.00009 2.07896 A19 1.89654 -0.00013 0.00029 -0.00178 -0.00149 1.89505 A20 1.99574 0.00005 0.00016 0.00066 0.00082 1.99657 A21 1.85011 -0.00003 -0.00016 0.00057 0.00041 1.85052 A22 2.00193 0.00015 0.00035 0.00100 0.00135 2.00328 A23 1.90182 0.00006 -0.00022 0.00074 0.00051 1.90233 A24 2.15266 0.00011 0.00018 0.00010 0.00028 2.15295 A25 2.15702 -0.00001 -0.00009 0.00025 0.00016 2.15718 A26 1.97348 -0.00010 -0.00010 -0.00033 -0.00043 1.97306 A27 2.15825 0.00005 0.00010 -0.00010 0.00000 2.15826 A28 2.15435 0.00002 -0.00008 0.00030 0.00023 2.15459 A29 1.97058 -0.00007 -0.00007 -0.00020 -0.00026 1.97032 A30 1.68976 -0.00014 -0.00017 -0.00038 -0.00055 1.68921 A31 1.85889 0.00016 0.00030 -0.00010 0.00020 1.85909 A32 1.94696 -0.00001 0.00014 -0.00076 -0.00062 1.94633 A33 2.04057 0.00009 0.00011 0.00071 0.00082 2.04140 A34 3.84585 0.00002 0.00001 0.00123 0.00124 3.84709 A35 4.30317 0.00012 0.00067 0.00063 0.00130 4.30447 D1 -0.09366 0.00000 0.00081 -0.00304 -0.00223 -0.09590 D2 3.03566 0.00003 0.00138 -0.00185 -0.00047 3.03519 D3 3.05038 -0.00001 0.00124 -0.00657 -0.00534 3.04505 D4 -0.10348 0.00002 0.00181 -0.00538 -0.00357 -0.10705 D5 0.93410 0.00011 -0.00077 0.00329 0.00252 0.93662 D6 -3.08769 0.00024 0.00010 0.00365 0.00375 -3.08394 D7 -1.10767 0.00012 -0.00057 0.00301 0.00245 -1.10523 D8 -2.20986 0.00011 -0.00118 0.00670 0.00551 -2.20434 D9 0.05154 0.00024 -0.00032 0.00705 0.00674 0.05828 D10 2.03155 0.00012 -0.00098 0.00642 0.00544 2.03699 D11 3.13851 -0.00014 -0.00154 0.00049 -0.00104 3.13746 D12 -0.00990 0.00016 0.00124 0.00354 0.00478 -0.00511 D13 -0.00039 -0.00014 -0.00106 -0.00339 -0.00445 -0.00484 D14 3.13439 0.00015 0.00172 -0.00034 0.00138 3.13577 D15 -0.79838 -0.00009 -0.00045 0.00101 0.00056 -0.79781 D16 -3.05757 0.00005 -0.00059 0.00202 0.00142 -3.05614 D17 1.14042 0.00012 -0.00054 0.00248 0.00194 1.14236 D18 2.35517 -0.00012 -0.00100 -0.00016 -0.00116 2.35400 D19 0.09598 0.00002 -0.00115 0.00084 -0.00030 0.09568 D20 -1.98922 0.00009 -0.00110 0.00131 0.00021 -1.98900 D21 3.13961 -0.00016 -0.00327 -0.00083 -0.00410 3.13551 D22 -0.00038 0.00013 0.00264 -0.00059 0.00205 0.00167 D23 -0.01542 -0.00013 -0.00265 0.00048 -0.00216 -0.01758 D24 3.12778 0.00016 0.00327 0.00071 0.00398 3.13176 D25 0.88387 0.00013 0.00000 0.00124 0.00124 0.88511 D26 -2.29422 0.00003 -0.00047 0.00168 0.00122 -2.29300 D27 -3.13928 0.00005 0.00010 0.00089 0.00099 -3.13829 D28 -0.03419 -0.00004 -0.00036 0.00133 0.00097 -0.03321 D29 -1.04363 0.00002 -0.00003 0.00086 0.00083 -1.04280 D30 2.06146 -0.00007 -0.00049 0.00130 0.00081 2.06227 D31 -1.02045 0.00002 0.00008 -0.00047 -0.00040 -1.02085 D32 -3.02611 0.00004 -0.00009 0.00052 0.00043 -3.02568 D33 1.00821 -0.00011 -0.00006 -0.00064 -0.00070 1.00751 D34 -0.99745 -0.00009 -0.00022 0.00035 0.00013 -0.99733 D35 3.13972 -0.00006 0.00000 -0.00080 -0.00080 3.13892 D36 1.13406 -0.00005 -0.00017 0.00019 0.00003 1.13409 D37 0.00076 -0.00008 -0.00011 -0.00058 -0.00069 0.00007 D38 3.11118 -0.00016 -0.00080 0.00095 0.00014 3.11132 D39 -3.10162 0.00002 0.00039 -0.00105 -0.00067 -3.10228 D40 0.00881 -0.00005 -0.00031 0.00047 0.00016 0.00897 D41 -0.91016 -0.00006 0.00039 -0.00131 -0.00091 -0.91107 D42 3.11505 -0.00015 -0.00038 -0.00147 -0.00184 3.11321 D43 1.09825 -0.00014 0.00024 -0.00119 -0.00095 1.09730 D44 2.26040 0.00000 0.00104 -0.00272 -0.00169 2.25871 D45 0.00242 -0.00008 0.00027 -0.00289 -0.00261 -0.00019 D46 -2.01438 -0.00007 0.00089 -0.00261 -0.00173 -2.01611 D47 1.11058 -0.00005 -0.00009 -0.00051 -0.00060 1.10998 D48 -0.92764 0.00008 -0.00023 0.00090 0.00067 -0.92697 D49 -0.06666 0.00002 0.00018 -0.00013 0.00005 -0.06661 D50 1.86690 0.00012 0.00047 -0.00062 -0.00016 1.86675 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.008644 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-6.131389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420409 -1.044062 0.004490 2 6 0 -4.936237 -1.099303 -0.023930 3 6 0 -4.299880 0.209474 0.366009 4 6 0 -4.960971 1.357222 -0.323615 5 6 0 -6.300162 1.408322 -0.235408 6 6 0 -6.933052 0.289458 0.552943 7 6 0 -7.241282 -2.016908 -0.391731 8 6 0 -4.218817 -2.179764 -0.343652 9 1 0 -4.338674 2.093366 -0.819307 10 1 0 -6.930506 2.180346 -0.650649 11 1 0 -8.035980 0.352658 0.646014 12 1 0 -8.319332 -1.938649 -0.351398 13 1 0 -3.139212 -2.197064 -0.363372 14 1 0 -3.199574 0.212697 0.268022 15 1 0 -6.900048 -2.963911 -0.786814 16 1 0 -4.659478 -3.127916 -0.616863 17 16 0 -4.796811 0.405663 2.170677 18 8 0 -6.474376 0.360660 1.922637 19 8 0 -4.352866 1.730609 2.580679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485472 0.000000 3 C 2.489717 1.506619 0.000000 4 C 2.829095 2.474862 1.493301 0.000000 5 C 2.467023 2.862377 2.408333 1.343066 0.000000 6 C 1.530320 2.499742 2.641010 2.407816 1.507948 7 C 1.333136 2.508089 3.766005 4.072986 3.555608 8 C 2.501605 1.335780 2.493721 3.614065 4.149467 9 H 3.854311 3.344076 2.226101 1.083914 2.158161 10 H 3.329596 3.889214 3.440657 2.159526 1.079712 11 H 2.229899 3.487897 3.749313 3.377131 2.214587 12 H 2.129048 3.501009 4.613577 4.705542 3.910590 13 H 3.497283 2.132978 2.769580 3.994162 4.796539 14 H 3.467373 2.196038 1.104666 2.182313 3.361043 15 H 2.131205 2.813415 4.261484 4.758862 4.447509 16 H 2.798107 2.131533 3.497645 4.504815 4.838885 17 S 3.070854 2.664707 1.882089 2.674678 3.009093 18 O 2.378118 2.878626 2.678503 2.886032 2.405225 19 O 4.313965 3.890080 2.687271 2.990675 3.438922 6 7 8 9 10 6 C 0.000000 7 C 2.511322 0.000000 8 C 3.777301 3.027231 0.000000 9 H 3.444989 5.049981 4.301191 0.000000 10 H 2.241451 4.216701 5.143740 2.598770 0.000000 11 H 1.108651 2.706160 4.686505 4.341348 2.498770 12 H 2.775620 1.081638 4.107605 5.685219 4.357121 13 H 4.627703 4.106122 1.079923 4.478211 5.798116 14 H 3.745121 4.662813 2.671492 2.452906 4.316880 15 H 3.518585 1.081363 2.828477 5.669016 5.146148 16 H 4.268023 2.819705 1.080657 5.235043 5.773764 17 S 2.682180 4.290714 3.652445 3.463846 3.957529 18 O 1.446207 3.405477 4.083792 3.883523 3.184512 19 O 3.584130 5.587670 4.884742 3.419313 4.157881 11 12 13 14 15 11 H 0.000000 12 H 2.514996 0.000000 13 H 5.612333 5.186575 0.000000 14 H 4.853174 5.587834 2.491837 0.000000 15 H 3.787211 1.804193 3.861508 4.989692 0.000000 16 H 5.010990 3.857377 1.800542 3.751538 2.252984 17 S 3.580450 4.925933 3.992897 2.491685 4.952210 18 O 2.017037 3.723160 4.784465 3.672053 4.309883 19 O 4.382580 6.147633 5.056383 2.997086 6.314006 16 17 18 19 16 H 0.000000 17 S 4.502823 0.000000 18 O 4.681140 1.696400 0.000000 19 O 5.824393 1.456252 2.609710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523443 0.434944 -0.180747 2 6 0 1.075452 -0.938363 0.165603 3 6 0 -0.332419 -0.971064 0.701074 4 6 0 -0.548059 0.101873 1.717073 5 6 0 -0.181382 1.342002 1.354510 6 6 0 0.395729 1.458918 -0.033719 7 6 0 2.750648 0.774928 -0.575251 8 6 0 1.813348 -2.041906 0.017240 9 1 0 -1.011321 -0.162189 2.660752 10 1 0 -0.291693 2.232959 1.954348 11 1 0 0.670222 2.489176 -0.337578 12 1 0 3.036468 1.788424 -0.822384 13 1 0 1.470080 -3.031359 0.280651 14 1 0 -0.652012 -1.971395 1.043836 15 1 0 3.562542 0.068469 -0.680551 16 1 0 2.820926 -2.036663 -0.373372 17 16 0 -1.364164 -0.424498 -0.775077 18 8 0 -0.614721 1.081122 -0.996929 19 8 0 -2.730173 -0.275302 -0.292966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6632697 0.9800263 0.8650289 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 351.2376118734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 -0.000450 0.000428 Ang= 0.08 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) = -0.340798127050E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9990 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 -0.000000173 -0.000114705 0.000074084 2 6 -0.000267590 0.000166225 0.000019675 3 6 0.000047503 -0.000237304 0.000453192 4 6 0.000039640 0.000137404 -0.000328755 5 6 -0.000037238 -0.000277544 -0.000017966 6 6 -0.000516169 -0.000058973 -0.000548280 7 6 -0.000001439 0.000504151 -0.000060209 8 6 0.000192234 -0.000038988 0.000036109 9 1 0.000004754 -0.000012102 0.000041821 10 1 -0.000078900 0.000097174 0.000013117 11 1 0.000313501 -0.000077810 0.000271605 12 1 0.000081745 -0.000083347 -0.000007118 13 1 -0.000041955 -0.000033787 -0.000016629 14 1 -0.000038154 0.000070373 0.000001499 15 1 0.000002052 -0.000077557 0.000006327 16 1 -0.000007625 -0.000032374 -0.000008961 17 16 0.000395693 -0.000016529 -0.000126850 18 8 -0.000160348 0.000017293 0.000033471 19 8 0.000072470 0.000068400 0.000163865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548280 RMS 0.000183571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319839 RMS 0.000091377 Search for a local minimum. Step number 21 out of a maximum of 114 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 14 15 16 17 18 19 20 21 DE= -9.24D-06 DEPred=-6.13D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 4.8573D+00 5.3661D-02 Trust test= 1.51D+00 RLast= 1.79D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 Eigenvalues --- 0.00640 0.01195 0.01329 0.01335 0.01553 Eigenvalues --- 0.02006 0.02120 0.02141 0.02591 0.04063 Eigenvalues --- 0.04186 0.04590 0.04903 0.05653 0.07039 Eigenvalues --- 0.07812 0.08635 0.10481 0.12240 0.13422 Eigenvalues --- 0.14906 0.15437 0.15462 0.15953 0.15985 Eigenvalues --- 0.16052 0.16104 0.18407 0.21032 0.21807 Eigenvalues --- 0.23794 0.25204 0.30083 0.33692 0.33789 Eigenvalues --- 0.34930 0.36203 0.37134 0.37230 0.37234 Eigenvalues --- 0.37365 0.37798 0.38357 0.38662 0.42879 Eigenvalues --- 0.43664 0.46301 0.49021 0.57452 0.73438 Eigenvalues --- 0.76527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.36529962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97380 -0.71572 -0.28516 -0.04827 0.07535 Iteration 1 RMS(Cart)= 0.00532095 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80714 -0.00005 0.00007 -0.00049 -0.00041 2.80672 R2 2.89188 -0.00021 0.00008 -0.00011 -0.00003 2.89185 R3 2.51926 -0.00028 -0.00073 0.00021 -0.00052 2.51874 R4 2.84710 -0.00003 0.00006 0.00032 0.00038 2.84748 R5 2.52426 0.00016 0.00089 -0.00057 0.00031 2.52457 R6 2.82193 0.00021 0.00022 0.00073 0.00095 2.82288 R7 2.08752 -0.00004 0.00006 0.00005 0.00011 2.08762 R8 3.55663 -0.00008 -0.00163 -0.00167 -0.00330 3.55333 R9 2.53803 0.00013 -0.00020 0.00027 0.00007 2.53810 R10 2.04830 -0.00002 -0.00004 -0.00014 -0.00018 2.04812 R11 2.84961 -0.00007 0.00007 -0.00004 0.00002 2.84963 R12 2.04036 0.00011 0.00013 0.00019 0.00032 2.04069 R13 2.09505 -0.00029 -0.00093 -0.00040 -0.00133 2.09372 R14 2.73293 0.00016 -0.00018 0.00048 0.00030 2.73323 R15 2.04400 -0.00009 0.00015 -0.00021 -0.00006 2.04394 R16 2.04348 0.00007 0.00005 0.00018 0.00023 2.04371 R17 2.04076 -0.00004 0.00025 -0.00020 0.00005 2.04081 R18 2.04215 0.00003 0.00005 0.00004 0.00009 2.04223 R19 3.20573 0.00032 -0.00025 0.00143 0.00118 3.20691 R20 2.75192 0.00013 -0.00032 0.00037 0.00005 2.75197 A1 1.95407 0.00006 -0.00001 0.00004 0.00002 1.95409 A2 2.19245 0.00006 0.00084 -0.00021 0.00063 2.19308 A3 2.13666 -0.00012 -0.00083 0.00018 -0.00066 2.13600 A4 1.96573 0.00005 -0.00035 0.00039 0.00003 1.96576 A5 2.17885 0.00003 0.00080 -0.00042 0.00038 2.17923 A6 2.13856 -0.00008 -0.00043 0.00002 -0.00041 2.13815 A7 1.94031 -0.00016 -0.00080 -0.00019 -0.00099 1.93932 A8 1.98262 0.00007 0.00052 -0.00009 0.00043 1.98305 A9 1.80000 0.00006 -0.00012 -0.00016 -0.00027 1.79973 A10 1.97986 -0.00001 -0.00071 -0.00044 -0.00114 1.97872 A11 1.81915 0.00014 0.00177 0.00027 0.00204 1.82119 A12 1.92595 -0.00009 -0.00050 0.00070 0.00020 1.92615 A13 2.02677 -0.00006 -0.00007 0.00002 -0.00005 2.02672 A14 2.07034 0.00001 0.00005 -0.00019 -0.00014 2.07019 A15 2.18543 0.00005 0.00002 0.00017 0.00019 2.18562 A16 2.00931 0.00004 -0.00006 0.00017 0.00011 2.00942 A17 2.19453 0.00000 0.00019 0.00003 0.00022 2.19475 A18 2.07896 -0.00004 -0.00009 -0.00022 -0.00031 2.07865 A19 1.89505 -0.00007 -0.00190 -0.00068 -0.00259 1.89246 A20 1.99657 0.00004 0.00078 0.00045 0.00124 1.99781 A21 1.85052 -0.00003 0.00061 0.00018 0.00080 1.85131 A22 2.00328 0.00009 0.00118 0.00103 0.00222 2.00550 A23 1.90233 0.00002 0.00080 -0.00044 0.00036 1.90269 A24 2.15295 0.00009 0.00014 0.00045 0.00058 2.15353 A25 2.15718 -0.00002 0.00011 -0.00015 -0.00004 2.15714 A26 1.97306 -0.00006 -0.00024 -0.00030 -0.00054 1.97251 A27 2.15826 0.00005 0.00005 0.00023 0.00026 2.15852 A28 2.15459 -0.00002 0.00029 -0.00030 -0.00002 2.15456 A29 1.97032 -0.00003 -0.00031 0.00008 -0.00024 1.97008 A30 1.68921 -0.00010 -0.00048 -0.00042 -0.00090 1.68830 A31 1.85909 0.00017 0.00019 0.00182 0.00201 1.86110 A32 1.94633 0.00005 -0.00025 0.00077 0.00052 1.94685 A33 2.04140 0.00006 0.00076 0.00056 0.00132 2.04272 A34 3.84709 0.00001 0.00140 0.00064 0.00203 3.84912 A35 4.30447 0.00008 0.00092 0.00043 0.00135 4.30582 D1 -0.09590 0.00001 -0.00317 -0.00251 -0.00568 -0.10158 D2 3.03519 0.00000 -0.00195 -0.00290 -0.00485 3.03035 D3 3.04505 0.00001 -0.00668 -0.00421 -0.01089 3.03416 D4 -0.10705 0.00000 -0.00546 -0.00459 -0.01005 -0.11710 D5 0.93662 0.00007 0.00347 0.00188 0.00534 0.94197 D6 -3.08394 0.00017 0.00407 0.00306 0.00713 -3.07681 D7 -1.10523 0.00009 0.00316 0.00263 0.00579 -1.09944 D8 -2.20434 0.00007 0.00685 0.00351 0.01035 -2.19399 D9 0.05828 0.00017 0.00745 0.00469 0.01214 0.07042 D10 2.03699 0.00010 0.00654 0.00426 0.01079 2.04778 D11 3.13746 -0.00002 -0.00030 0.00100 0.00070 3.13816 D12 -0.00511 0.00003 0.00454 -0.00020 0.00434 -0.00077 D13 -0.00484 -0.00002 -0.00416 -0.00086 -0.00502 -0.00986 D14 3.13577 0.00003 0.00069 -0.00206 -0.00137 3.13439 D15 -0.79781 -0.00006 0.00095 0.00199 0.00293 -0.79488 D16 -3.05614 0.00003 0.00218 0.00284 0.00502 -3.05112 D17 1.14236 0.00007 0.00259 0.00214 0.00473 1.14709 D18 2.35400 -0.00005 -0.00025 0.00236 0.00211 2.35612 D19 0.09568 0.00004 0.00099 0.00321 0.00420 0.09988 D20 -1.98900 0.00008 0.00140 0.00251 0.00391 -1.98509 D21 3.13551 0.00000 -0.00109 -0.00004 -0.00113 3.13438 D22 0.00167 0.00000 -0.00056 -0.00008 -0.00064 0.00103 D23 -0.01758 -0.00001 0.00025 -0.00046 -0.00021 -0.01779 D24 3.13176 -0.00001 0.00078 -0.00049 0.00028 3.13205 D25 0.88511 0.00006 0.00145 -0.00050 0.00095 0.88606 D26 -2.29300 0.00000 0.00165 -0.00077 0.00088 -2.29212 D27 -3.13829 0.00001 0.00087 -0.00117 -0.00030 -3.13859 D28 -0.03321 -0.00005 0.00106 -0.00143 -0.00037 -0.03359 D29 -1.04280 -0.00002 0.00102 -0.00038 0.00064 -1.04216 D30 2.06227 -0.00007 0.00121 -0.00065 0.00057 2.06284 D31 -1.02085 0.00008 -0.00047 0.00037 -0.00009 -1.02094 D32 -3.02568 0.00001 -0.00006 -0.00078 -0.00084 -3.02652 D33 1.00751 -0.00003 -0.00071 0.00021 -0.00050 1.00701 D34 -0.99733 -0.00009 -0.00030 -0.00095 -0.00125 -0.99858 D35 3.13892 0.00000 -0.00076 0.00022 -0.00054 3.13838 D36 1.13409 -0.00006 -0.00035 -0.00094 -0.00129 1.13279 D37 0.00007 -0.00006 -0.00079 -0.00036 -0.00114 -0.00107 D38 3.11132 -0.00011 0.00065 -0.00103 -0.00037 3.11095 D39 -3.10228 -0.00001 -0.00099 -0.00006 -0.00105 -3.10334 D40 0.00897 -0.00005 0.00044 -0.00073 -0.00029 0.00868 D41 -0.91107 -0.00002 -0.00123 -0.00021 -0.00144 -0.91251 D42 3.11321 -0.00009 -0.00161 -0.00107 -0.00268 3.11053 D43 1.09730 -0.00008 -0.00110 -0.00059 -0.00169 1.09560 D44 2.25871 0.00002 -0.00257 0.00041 -0.00216 2.25655 D45 -0.00019 -0.00005 -0.00295 -0.00045 -0.00340 -0.00359 D46 -2.01611 -0.00004 -0.00244 0.00003 -0.00241 -2.01852 D47 1.10998 -0.00005 -0.00065 -0.00034 -0.00099 1.10899 D48 -0.92697 0.00004 0.00085 0.00058 0.00143 -0.92554 D49 -0.06661 -0.00001 -0.00008 -0.00045 -0.00053 -0.06714 D50 1.86675 0.00014 -0.00016 0.00159 0.00142 1.86817 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.021453 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-5.628996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420413 -1.044080 0.005343 2 6 0 -4.936441 -1.099819 -0.021079 3 6 0 -4.300059 0.210081 0.365820 4 6 0 -4.963711 1.355802 -0.325797 5 6 0 -6.302787 1.406092 -0.234824 6 6 0 -6.933348 0.288119 0.556676 7 6 0 -7.241590 -2.012678 -0.399635 8 6 0 -4.218425 -2.181039 -0.337571 9 1 0 -4.342955 2.090926 -0.824715 10 1 0 -6.934907 2.176649 -0.650535 11 1 0 -8.035142 0.350113 0.655442 12 1 0 -8.319632 -1.933923 -0.361017 13 1 0 -3.138782 -2.198304 -0.356829 14 1 0 -3.200000 0.214746 0.264521 15 1 0 -6.900706 -2.958500 -0.798166 16 1 0 -4.658690 -3.129986 -0.608837 17 16 0 -4.791747 0.406925 2.170031 18 8 0 -6.470339 0.360067 1.925039 19 8 0 -4.347993 1.731708 2.580865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485253 0.000000 3 C 2.489732 1.506821 0.000000 4 C 2.826848 2.474605 1.493803 0.000000 5 C 2.464723 2.862198 2.408762 1.343104 0.000000 6 C 1.530302 2.499562 2.641349 2.407940 1.507960 7 C 1.332862 2.508053 3.765526 4.067044 3.549156 8 C 2.501803 1.335946 2.493767 3.614531 4.150016 9 H 3.851375 3.343487 2.226386 1.083819 2.158219 10 H 3.326857 3.889129 3.441336 2.159828 1.079884 11 H 2.230191 3.487396 3.748911 3.377563 2.215563 12 H 2.129101 3.501038 4.613242 4.699546 3.903753 13 H 3.497500 2.133301 2.769675 3.995372 4.797654 14 H 3.467402 2.196560 1.104724 2.182009 3.360943 15 H 2.131035 2.813698 4.261236 4.752713 4.441230 16 H 2.798551 2.131709 3.497801 4.505046 4.839312 17 S 3.073083 2.663114 1.880341 2.675649 3.010798 18 O 2.378939 2.876019 2.676523 2.885772 2.405671 19 O 4.316623 3.890235 2.687763 2.994846 3.443160 6 7 8 9 10 6 C 0.000000 7 C 2.510619 0.000000 8 C 3.777198 3.028486 0.000000 9 H 3.445068 5.042058 4.301453 0.000000 10 H 2.241407 4.208024 5.144577 2.599212 0.000000 11 H 1.107948 2.706602 4.686165 4.342066 2.500465 12 H 2.775142 1.081604 4.108712 5.677004 4.347192 13 H 4.627690 4.107228 1.079952 4.479558 5.799745 14 H 3.745481 4.662293 2.671982 2.452108 4.316935 15 H 3.518124 1.081484 2.830411 5.660344 5.137384 16 H 4.268012 2.821970 1.080703 5.234903 5.774364 17 S 2.683931 4.296439 3.648880 3.464935 3.959880 18 O 1.446365 3.410111 4.080164 3.883656 3.185808 19 O 3.586831 5.592559 4.882995 3.424477 4.163177 11 12 13 14 15 11 H 0.000000 12 H 2.516136 0.000000 13 H 5.611904 5.187592 0.000000 14 H 4.852808 5.587370 2.492516 0.000000 15 H 3.787722 1.803942 3.863256 4.989391 0.000000 16 H 5.010980 3.859337 1.800460 3.752034 2.256522 17 S 3.580058 4.932722 3.988049 2.490293 4.958224 18 O 2.015089 3.729387 4.780319 3.670634 4.314388 19 O 4.383050 6.153490 5.053437 2.997417 6.319197 16 17 18 19 16 H 0.000000 17 S 4.499950 0.000000 18 O 4.677934 1.697023 0.000000 19 O 5.822954 1.456280 2.610720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524698 0.431097 -0.184608 2 6 0 1.072518 -0.939560 0.165836 3 6 0 -0.334043 -0.965783 0.705657 4 6 0 -0.542384 0.113381 1.717311 5 6 0 -0.173697 1.350572 1.346692 6 6 0 0.399282 1.458467 -0.043991 7 6 0 2.754615 0.768113 -0.572224 8 6 0 1.805742 -2.046556 0.018545 9 1 0 -1.002413 -0.144570 2.664147 10 1 0 -0.279123 2.245286 1.942108 11 1 0 0.673487 2.485207 -0.357305 12 1 0 3.043628 1.779990 -0.822111 13 1 0 1.459690 -3.033991 0.285968 14 1 0 -0.655108 -1.963006 1.056197 15 1 0 3.565769 0.059809 -0.671933 16 1 0 2.812314 -2.046353 -0.374814 17 16 0 -1.367528 -0.426981 -0.769904 18 8 0 -0.614244 1.075833 -1.002284 19 8 0 -2.733028 -0.271965 -0.288103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641948 0.9799541 0.8643249 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 351.2272613455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002283 -0.000620 0.001151 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340863549162E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9990 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 -0.000051787 0.000110160 0.000006460 2 6 0.000084765 -0.000041357 -0.000076924 3 6 0.000053625 -0.000065548 -0.000066774 4 6 -0.000004596 0.000046282 -0.000080909 5 6 -0.000088063 -0.000101211 -0.000017607 6 6 0.000093904 -0.000059607 -0.000205460 7 6 -0.000118899 -0.000028504 0.000094708 8 6 0.000037483 0.000092468 0.000046847 9 1 0.000015385 0.000002878 0.000038092 10 1 -0.000002381 0.000051811 0.000029078 11 1 -0.000008868 -0.000029703 0.000088799 12 1 0.000070463 -0.000019665 -0.000064411 13 1 -0.000071455 -0.000012724 0.000015666 14 1 -0.000022512 -0.000002090 -0.000012635 15 1 -0.000001467 -0.000015154 -0.000054917 16 1 -0.000015856 -0.000007121 0.000016735 17 16 0.000029082 -0.000013177 0.000176491 18 8 -0.000012935 0.000066565 0.000047646 19 8 0.000014113 0.000025696 0.000019114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205460 RMS 0.000063912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151341 RMS 0.000034540 Search for a local minimum. Step number 22 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 DE= -6.54D-06 DEPred=-5.63D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 4.8573D+00 9.4964D-02 Trust test= 1.16D+00 RLast= 3.17D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 Eigenvalues --- 0.00538 0.01205 0.01329 0.01333 0.01576 Eigenvalues --- 0.02005 0.02092 0.02135 0.02573 0.04048 Eigenvalues --- 0.04229 0.04609 0.04909 0.05659 0.07026 Eigenvalues --- 0.07783 0.08633 0.10566 0.12167 0.13335 Eigenvalues --- 0.14937 0.15341 0.15440 0.15959 0.16002 Eigenvalues --- 0.16060 0.16109 0.18272 0.20989 0.21736 Eigenvalues --- 0.23613 0.25128 0.30492 0.33696 0.33795 Eigenvalues --- 0.36091 0.36245 0.37162 0.37209 0.37234 Eigenvalues --- 0.37246 0.37956 0.38367 0.38931 0.42870 Eigenvalues --- 0.43651 0.46146 0.49148 0.57230 0.72992 Eigenvalues --- 0.77207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.01962258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24691 -0.39361 0.12839 -0.01879 0.03710 Iteration 1 RMS(Cart)= 0.00196266 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80672 0.00004 -0.00009 0.00016 0.00007 2.80679 R2 2.89185 -0.00006 -0.00010 -0.00005 -0.00015 2.89170 R3 2.51874 0.00008 -0.00011 0.00014 0.00003 2.51877 R4 2.84748 -0.00002 0.00005 -0.00002 0.00003 2.84751 R5 2.52457 -0.00010 0.00004 -0.00019 -0.00015 2.52442 R6 2.82288 0.00005 0.00023 0.00003 0.00026 2.82314 R7 2.08762 -0.00002 -0.00001 -0.00001 -0.00001 2.08761 R8 3.55333 0.00015 -0.00041 -0.00007 -0.00048 3.55285 R9 2.53810 0.00004 0.00006 -0.00001 0.00005 2.53815 R10 2.04812 -0.00001 -0.00004 0.00001 -0.00003 2.04809 R11 2.84963 -0.00004 -0.00004 -0.00005 -0.00009 2.84954 R12 2.04069 0.00003 0.00009 0.00000 0.00009 2.04077 R13 2.09372 0.00002 -0.00024 0.00018 -0.00006 2.09366 R14 2.73323 0.00009 0.00014 -0.00009 0.00005 2.73328 R15 2.04394 -0.00007 -0.00007 -0.00016 -0.00023 2.04371 R16 2.04371 0.00003 0.00007 0.00004 0.00011 2.04382 R17 2.04081 -0.00007 -0.00004 -0.00015 -0.00019 2.04062 R18 2.04223 0.00001 0.00003 0.00002 0.00005 2.04228 R19 3.20691 0.00003 0.00039 -0.00020 0.00020 3.20710 R20 2.75197 0.00003 0.00006 -0.00001 0.00004 2.75202 A1 1.95409 -0.00002 0.00000 -0.00025 -0.00025 1.95383 A2 2.19308 -0.00002 0.00007 -0.00001 0.00007 2.19315 A3 2.13600 0.00004 -0.00007 0.00026 0.00018 2.13618 A4 1.96576 0.00002 0.00008 -0.00011 -0.00002 1.96574 A5 2.17923 -0.00002 0.00000 -0.00001 -0.00001 2.17922 A6 2.13815 0.00001 -0.00008 0.00011 0.00003 2.13818 A7 1.93932 -0.00002 -0.00021 0.00013 -0.00008 1.93924 A8 1.98305 0.00001 0.00003 -0.00001 0.00002 1.98308 A9 1.79973 0.00002 0.00003 -0.00015 -0.00012 1.79961 A10 1.97872 0.00001 -0.00014 -0.00004 -0.00017 1.97855 A11 1.82119 0.00001 0.00028 0.00026 0.00054 1.82173 A12 1.92615 -0.00002 0.00005 -0.00020 -0.00015 1.92600 A13 2.02672 -0.00002 -0.00003 0.00004 0.00001 2.02674 A14 2.07019 -0.00001 -0.00004 -0.00015 -0.00019 2.07001 A15 2.18562 0.00003 0.00006 0.00010 0.00016 2.18578 A16 2.00942 0.00000 0.00005 -0.00027 -0.00022 2.00919 A17 2.19475 -0.00001 0.00002 0.00004 0.00006 2.19481 A18 2.07865 0.00001 -0.00008 0.00022 0.00015 2.07880 A19 1.89246 0.00002 -0.00033 -0.00023 -0.00056 1.89189 A20 1.99781 -0.00002 0.00025 -0.00010 0.00015 1.99796 A21 1.85131 0.00003 0.00008 0.00060 0.00068 1.85199 A22 2.00550 0.00002 0.00049 0.00017 0.00066 2.00616 A23 1.90269 -0.00002 -0.00002 0.00007 0.00006 1.90275 A24 2.15353 0.00004 0.00018 0.00013 0.00030 2.15383 A25 2.15714 -0.00001 -0.00004 -0.00001 -0.00005 2.15709 A26 1.97251 -0.00003 -0.00014 -0.00012 -0.00025 1.97226 A27 2.15852 0.00002 0.00010 0.00008 0.00018 2.15870 A28 2.15456 -0.00002 -0.00005 -0.00009 -0.00014 2.15442 A29 1.97008 0.00000 -0.00004 0.00001 -0.00003 1.97005 A30 1.68830 -0.00006 -0.00024 -0.00022 -0.00046 1.68785 A31 1.86110 0.00002 0.00052 -0.00042 0.00010 1.86120 A32 1.94685 0.00002 0.00010 0.00019 0.00028 1.94713 A33 2.04272 0.00004 0.00027 0.00014 0.00041 2.04313 A34 3.84912 0.00001 0.00033 0.00050 0.00083 3.84995 A35 4.30582 0.00004 0.00044 0.00024 0.00068 4.30650 D1 -0.10158 0.00000 -0.00074 -0.00126 -0.00200 -0.10358 D2 3.03035 -0.00002 -0.00071 -0.00207 -0.00278 3.02757 D3 3.03416 0.00000 -0.00149 -0.00131 -0.00280 3.03136 D4 -0.11710 -0.00002 -0.00146 -0.00212 -0.00358 -0.12068 D5 0.94197 0.00003 0.00070 0.00132 0.00202 0.94399 D6 -3.07681 0.00006 0.00127 0.00128 0.00255 -3.07425 D7 -1.09944 0.00002 0.00084 0.00104 0.00188 -1.09757 D8 -2.19399 0.00002 0.00142 0.00137 0.00279 -2.19120 D9 0.07042 0.00005 0.00199 0.00133 0.00332 0.07374 D10 2.04778 0.00001 0.00156 0.00109 0.00264 2.05043 D11 3.13816 0.00004 0.00037 0.00079 0.00116 3.13933 D12 -0.00077 -0.00004 0.00040 -0.00065 -0.00025 -0.00102 D13 -0.00986 0.00005 -0.00045 0.00074 0.00028 -0.00957 D14 3.13439 -0.00003 -0.00043 -0.00070 -0.00113 3.13327 D15 -0.79488 0.00000 0.00041 0.00075 0.00116 -0.79372 D16 -3.05112 0.00001 0.00075 0.00069 0.00145 -3.04967 D17 1.14709 0.00002 0.00066 0.00103 0.00169 1.14879 D18 2.35612 0.00002 0.00038 0.00154 0.00192 2.35804 D19 0.09988 0.00003 0.00072 0.00148 0.00220 0.10208 D20 -1.98509 0.00004 0.00063 0.00182 0.00245 -1.98264 D21 3.13438 0.00003 0.00049 0.00008 0.00057 3.13495 D22 0.00103 0.00000 -0.00063 0.00071 0.00008 0.00112 D23 -0.01779 0.00000 0.00052 -0.00081 -0.00028 -0.01807 D24 3.13205 -0.00003 -0.00060 -0.00017 -0.00077 3.13128 D25 0.88606 0.00000 0.00008 -0.00002 0.00006 0.88612 D26 -2.29212 -0.00002 -0.00013 -0.00039 -0.00051 -2.29264 D27 -3.13859 -0.00001 -0.00017 0.00005 -0.00012 -3.13871 D28 -0.03359 -0.00002 -0.00038 -0.00032 -0.00070 -0.03428 D29 -1.04216 -0.00002 0.00000 -0.00004 -0.00005 -1.04221 D30 2.06284 -0.00004 -0.00021 -0.00041 -0.00062 2.06221 D31 -1.02094 0.00001 0.00010 -0.00044 -0.00034 -1.02128 D32 -3.02652 0.00001 -0.00005 -0.00044 -0.00050 -3.02702 D33 1.00701 0.00000 -0.00001 -0.00025 -0.00026 1.00675 D34 -0.99858 -0.00001 -0.00016 -0.00025 -0.00042 -0.99900 D35 3.13838 0.00000 0.00002 -0.00024 -0.00022 3.13816 D36 1.13279 0.00000 -0.00013 -0.00025 -0.00038 1.13241 D37 -0.00107 -0.00001 -0.00018 0.00006 -0.00012 -0.00119 D38 3.11095 -0.00004 -0.00046 -0.00047 -0.00093 3.11002 D39 -3.10334 0.00001 0.00005 0.00046 0.00051 -3.10283 D40 0.00868 -0.00002 -0.00023 -0.00007 -0.00030 0.00838 D41 -0.91251 -0.00002 -0.00017 -0.00063 -0.00080 -0.91332 D42 3.11053 -0.00003 -0.00062 -0.00044 -0.00105 3.10948 D43 1.09560 0.00002 -0.00026 -0.00001 -0.00027 1.09533 D44 2.25655 0.00000 0.00008 -0.00014 -0.00005 2.25650 D45 -0.00359 -0.00001 -0.00036 0.00006 -0.00030 -0.00390 D46 -2.01852 0.00004 -0.00001 0.00049 0.00048 -2.01804 D47 1.10899 -0.00001 -0.00011 -0.00038 -0.00049 1.10850 D48 -0.92554 -0.00004 0.00024 -0.00046 -0.00022 -0.92576 D49 -0.06714 0.00002 -0.00013 0.00038 0.00026 -0.06689 D50 1.86817 0.00001 0.00036 -0.00013 0.00024 1.86840 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-6.185245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420497 -1.044055 0.005136 2 6 0 -4.936480 -1.099861 -0.020753 3 6 0 -4.300209 0.210395 0.365182 4 6 0 -4.964794 1.355673 -0.326570 5 6 0 -6.303848 1.405595 -0.234647 6 6 0 -6.933175 0.287623 0.557748 7 6 0 -7.241655 -2.011780 -0.402013 8 6 0 -4.218442 -2.181565 -0.335201 9 1 0 -4.344456 2.090932 -0.825772 10 1 0 -6.936524 2.176183 -0.649576 11 1 0 -8.034771 0.349061 0.658700 12 1 0 -8.319610 -1.932847 -0.364780 13 1 0 -3.138895 -2.199213 -0.353671 14 1 0 -3.200252 0.215454 0.262872 15 1 0 -6.900674 -2.956839 -0.802419 16 1 0 -4.658805 -3.130894 -0.605062 17 16 0 -4.789968 0.407149 2.169664 18 8 0 -6.468799 0.359983 1.925652 19 8 0 -4.345814 1.731904 2.580240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485292 0.000000 3 C 2.489759 1.506837 0.000000 4 C 2.826269 2.474667 1.493940 0.000000 5 C 2.464120 2.862299 2.408914 1.343133 0.000000 6 C 1.530224 2.499314 2.641127 2.407752 1.507913 7 C 1.332878 2.508144 3.765469 4.065652 3.547667 8 C 2.501760 1.335866 2.493732 3.615131 4.150512 9 H 3.850779 3.343607 2.226376 1.083802 2.158316 10 H 3.326389 3.889481 3.441542 2.159928 1.079931 11 H 2.230202 3.487183 3.748644 3.377689 2.215949 12 H 2.129183 3.501113 4.613233 4.697937 3.901977 13 H 3.497434 2.133241 2.769768 3.996481 4.798514 14 H 3.467386 2.196584 1.104716 2.182005 3.360991 15 H 2.131070 2.813792 4.261113 4.750982 4.439527 16 H 2.798356 2.131575 3.497739 4.505605 4.839742 17 S 3.074052 2.662794 1.880088 2.676088 3.011551 18 O 2.379503 2.875350 2.675860 2.885469 2.405703 19 O 4.317570 3.890108 2.687666 2.995702 3.444410 6 7 8 9 10 6 C 0.000000 7 C 2.510688 0.000000 8 C 3.776774 3.028714 0.000000 9 H 3.444926 5.040394 4.302415 0.000000 10 H 2.241495 4.206355 5.145559 2.599447 0.000000 11 H 1.107917 2.706975 4.685752 4.342372 2.501222 12 H 2.775563 1.081482 4.108810 5.674959 4.344901 13 H 4.627267 4.107323 1.079849 4.481250 5.801176 14 H 3.745246 4.662143 2.672097 2.451890 4.317030 15 H 3.518188 1.081541 2.830850 5.658161 5.135423 16 H 4.267452 2.822190 1.080727 5.235933 5.775383 17 S 2.684380 4.298314 3.647250 3.465003 3.960467 18 O 1.446389 3.411830 4.078606 3.883214 3.185773 19 O 3.587597 5.594184 4.881727 3.424883 4.164238 11 12 13 14 15 11 H 0.000000 12 H 2.517091 0.000000 13 H 5.611434 5.187570 0.000000 14 H 4.852535 5.587215 2.492892 0.000000 15 H 3.788142 1.803737 3.863463 4.989129 0.000000 16 H 5.010422 3.859345 1.800376 3.752164 2.257259 17 S 3.579822 4.935317 3.985773 2.489939 4.960319 18 O 2.014337 3.732110 4.778395 3.670030 4.316271 19 O 4.383260 6.155858 5.051551 2.997019 6.320918 16 17 18 19 16 H 0.000000 17 S 4.498228 0.000000 18 O 4.676196 1.697127 0.000000 19 O 5.821590 1.456304 2.611076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525376 0.429784 -0.185464 2 6 0 1.071602 -0.939874 0.166981 3 6 0 -0.334617 -0.963521 0.707858 4 6 0 -0.541134 0.118301 1.717247 5 6 0 -0.171556 1.354300 1.343451 6 6 0 0.400512 1.458051 -0.047871 7 6 0 2.756227 0.765255 -0.571505 8 6 0 1.802892 -2.048056 0.019715 9 1 0 -1.001157 -0.137085 2.664762 10 1 0 -0.276372 2.250695 1.936530 11 1 0 0.674759 2.483561 -0.365042 12 1 0 3.046864 1.776394 -0.821968 13 1 0 1.455743 -3.034748 0.288043 14 1 0 -0.656296 -1.959552 1.061188 15 1 0 3.567193 0.056210 -0.668045 16 1 0 2.808935 -2.049596 -0.375057 17 16 0 -1.368403 -0.428124 -0.768410 18 8 0 -0.613935 1.073632 -1.004512 19 8 0 -2.733694 -0.271299 -0.286529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644744 0.9799283 0.8641191 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 351.2245857124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000989 -0.000118 0.000394 Ang= 0.12 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) = -0.340872318857E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9990 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 -0.000047474 0.000062745 0.000027334 2 6 0.000033023 0.000006420 -0.000014015 3 6 0.000057335 -0.000037524 -0.000191278 4 6 0.000002489 0.000030796 0.000013187 5 6 -0.000043051 -0.000024327 0.000023515 6 6 0.000062035 -0.000055476 -0.000128298 7 6 -0.000034999 -0.000013344 0.000006882 8 6 0.000029852 -0.000007855 0.000038527 9 1 0.000005199 -0.000000797 0.000016932 10 1 0.000012333 0.000014265 0.000013982 11 1 -0.000044136 -0.000012084 0.000013094 12 1 0.000020702 -0.000009293 -0.000013370 13 1 -0.000020725 -0.000005213 0.000001783 14 1 -0.000009081 -0.000007673 -0.000028149 15 1 0.000003780 -0.000005475 -0.000017755 16 1 -0.000010165 -0.000006984 0.000001055 17 16 -0.000051368 0.000023989 0.000162361 18 8 0.000044314 0.000044077 0.000066903 19 8 -0.000010065 0.000003752 0.000007310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191278 RMS 0.000046793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167857 RMS 0.000023640 Search for a local minimum. Step number 23 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 23 DE= -8.77D-07 DEPred=-6.19D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.03D-02 DXMaxT set to 2.89D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 Eigenvalues --- 0.00419 0.01198 0.01329 0.01337 0.01558 Eigenvalues --- 0.01910 0.02065 0.02133 0.02573 0.03793 Eigenvalues --- 0.04277 0.04533 0.04697 0.05638 0.07494 Eigenvalues --- 0.07974 0.08635 0.10691 0.12348 0.13413 Eigenvalues --- 0.14796 0.15074 0.15444 0.15909 0.15987 Eigenvalues --- 0.16038 0.16105 0.18169 0.20970 0.21542 Eigenvalues --- 0.23996 0.25206 0.29469 0.33714 0.33836 Eigenvalues --- 0.35756 0.36255 0.37142 0.37231 0.37232 Eigenvalues --- 0.37488 0.38236 0.38448 0.39258 0.42951 Eigenvalues --- 0.43597 0.46039 0.49420 0.56666 0.73315 Eigenvalues --- 0.77095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.33613720D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41890 -0.36595 -0.16739 0.07963 0.03481 Iteration 1 RMS(Cart)= 0.00137107 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80679 0.00004 0.00000 0.00010 0.00010 2.80689 R2 2.89170 -0.00003 -0.00011 -0.00007 -0.00018 2.89153 R3 2.51877 0.00003 0.00002 0.00000 0.00002 2.51880 R4 2.84751 0.00000 0.00001 0.00001 0.00002 2.84753 R5 2.52442 0.00001 -0.00010 0.00008 -0.00002 2.52440 R6 2.82314 0.00000 0.00014 -0.00001 0.00014 2.82327 R7 2.08761 -0.00001 -0.00002 -0.00001 -0.00003 2.08758 R8 3.55285 0.00017 -0.00011 0.00014 0.00004 3.55289 R9 2.53815 0.00002 0.00007 -0.00005 0.00001 2.53817 R10 2.04809 -0.00001 -0.00002 -0.00003 -0.00005 2.04804 R11 2.84954 -0.00002 -0.00006 -0.00006 -0.00012 2.84942 R12 2.04077 0.00000 0.00005 -0.00002 0.00003 2.04081 R13 2.09366 0.00004 -0.00001 0.00007 0.00006 2.09372 R14 2.73328 0.00008 0.00008 0.00021 0.00030 2.73358 R15 2.04371 -0.00002 -0.00013 -0.00001 -0.00014 2.04356 R16 2.04382 0.00001 0.00006 0.00003 0.00009 2.04390 R17 2.04062 -0.00002 -0.00011 -0.00001 -0.00012 2.04050 R18 2.04228 0.00001 0.00003 0.00003 0.00006 2.04233 R19 3.20710 -0.00003 0.00020 -0.00004 0.00016 3.20727 R20 2.75202 0.00000 0.00007 -0.00014 -0.00007 2.75195 A1 1.95383 0.00000 -0.00010 0.00001 -0.00009 1.95375 A2 2.19315 -0.00003 -0.00003 0.00000 -0.00004 2.19311 A3 2.13618 0.00003 0.00013 -0.00001 0.00012 2.13631 A4 1.96574 0.00000 0.00004 -0.00004 0.00000 1.96574 A5 2.17922 -0.00002 -0.00008 0.00007 -0.00002 2.17920 A6 2.13818 0.00002 0.00003 -0.00003 0.00001 2.13818 A7 1.93924 0.00002 -0.00002 0.00035 0.00033 1.93957 A8 1.98308 0.00000 -0.00003 -0.00002 -0.00005 1.98303 A9 1.79961 0.00000 -0.00003 -0.00025 -0.00028 1.79933 A10 1.97855 0.00000 -0.00003 -0.00009 -0.00012 1.97842 A11 1.82173 -0.00003 0.00014 -0.00023 -0.00010 1.82163 A12 1.92600 0.00001 -0.00002 0.00021 0.00020 1.92620 A13 2.02674 0.00000 0.00000 0.00005 0.00005 2.02679 A14 2.07001 -0.00001 -0.00009 -0.00008 -0.00017 2.06984 A15 2.18578 0.00001 0.00008 0.00003 0.00011 2.18588 A16 2.00919 0.00001 -0.00007 0.00003 -0.00005 2.00915 A17 2.19481 -0.00001 0.00001 -0.00009 -0.00008 2.19473 A18 2.07880 0.00001 0.00005 0.00006 0.00011 2.07891 A19 1.89189 0.00002 -0.00013 0.00010 -0.00003 1.89187 A20 1.99796 -0.00001 0.00006 -0.00006 0.00000 1.99796 A21 1.85199 0.00002 0.00024 0.00009 0.00034 1.85233 A22 2.00616 0.00001 0.00030 0.00008 0.00038 2.00654 A23 1.90275 -0.00003 -0.00006 -0.00025 -0.00031 1.90244 A24 2.15383 0.00002 0.00016 0.00008 0.00024 2.15407 A25 2.15709 -0.00001 -0.00005 -0.00002 -0.00007 2.15702 A26 1.97226 -0.00001 -0.00012 -0.00006 -0.00017 1.97209 A27 2.15870 0.00001 0.00010 0.00005 0.00015 2.15885 A28 2.15442 -0.00001 -0.00010 -0.00002 -0.00012 2.15429 A29 1.97005 0.00000 0.00000 -0.00003 -0.00003 1.97002 A30 1.68785 -0.00002 -0.00021 0.00002 -0.00019 1.68766 A31 1.86120 0.00002 0.00016 0.00008 0.00023 1.86144 A32 1.94713 0.00000 0.00018 0.00005 0.00023 1.94736 A33 2.04313 0.00002 0.00017 -0.00002 0.00016 2.04329 A34 3.84995 0.00000 0.00030 0.00004 0.00034 3.85029 A35 4.30650 0.00001 0.00034 -0.00005 0.00029 4.30679 D1 -0.10358 -0.00001 -0.00069 -0.00078 -0.00147 -0.10505 D2 3.02757 -0.00002 -0.00108 -0.00113 -0.00221 3.02536 D3 3.03136 -0.00001 -0.00086 -0.00104 -0.00190 3.02946 D4 -0.12068 -0.00002 -0.00125 -0.00139 -0.00264 -0.12332 D5 0.94399 -0.00001 0.00067 0.00032 0.00098 0.94497 D6 -3.07425 0.00001 0.00101 0.00047 0.00147 -3.07278 D7 -1.09757 0.00000 0.00067 0.00051 0.00118 -1.09638 D8 -2.19120 -0.00001 0.00083 0.00057 0.00140 -2.18980 D9 0.07374 0.00001 0.00117 0.00072 0.00189 0.07564 D10 2.05043 0.00001 0.00084 0.00076 0.00160 2.05203 D11 3.13933 0.00001 0.00049 -0.00014 0.00035 3.13968 D12 -0.00102 -0.00001 -0.00032 -0.00001 -0.00033 -0.00134 D13 -0.00957 0.00001 0.00030 -0.00043 -0.00013 -0.00970 D14 3.13327 -0.00001 -0.00051 -0.00029 -0.00081 3.13246 D15 -0.79372 0.00003 0.00047 0.00084 0.00131 -0.79241 D16 -3.04967 0.00001 0.00056 0.00067 0.00122 -3.04845 D17 1.14879 0.00000 0.00060 0.00058 0.00119 1.14997 D18 2.35804 0.00003 0.00085 0.00118 0.00203 2.36006 D19 0.10208 0.00002 0.00094 0.00101 0.00195 0.10403 D20 -1.98264 0.00001 0.00099 0.00092 0.00191 -1.98073 D21 3.13495 0.00000 0.00025 0.00021 0.00045 3.13541 D22 0.00112 0.00000 0.00010 0.00021 0.00031 0.00143 D23 -0.01807 0.00000 -0.00018 -0.00018 -0.00036 -0.01843 D24 3.13128 0.00000 -0.00033 -0.00017 -0.00050 3.13077 D25 0.88612 -0.00002 -0.00008 -0.00033 -0.00040 0.88572 D26 -2.29264 -0.00002 -0.00041 -0.00044 -0.00085 -2.29349 D27 -3.13871 -0.00001 -0.00016 -0.00013 -0.00028 -3.13899 D28 -0.03428 -0.00001 -0.00049 -0.00024 -0.00073 -0.03501 D29 -1.04221 -0.00001 -0.00011 -0.00006 -0.00017 -1.04238 D30 2.06221 -0.00001 -0.00044 -0.00018 -0.00061 2.06160 D31 -1.02128 0.00000 -0.00008 -0.00010 -0.00018 -1.02145 D32 -3.02702 0.00001 -0.00023 -0.00018 -0.00041 -3.02743 D33 1.00675 0.00001 -0.00006 0.00009 0.00004 1.00678 D34 -0.99900 0.00001 -0.00021 0.00001 -0.00020 -0.99920 D35 3.13816 0.00000 -0.00003 -0.00003 -0.00006 3.13810 D36 1.13241 0.00001 -0.00018 -0.00012 -0.00029 1.13212 D37 -0.00119 0.00000 -0.00003 -0.00011 -0.00015 -0.00134 D38 3.11002 0.00000 -0.00059 -0.00012 -0.00071 3.10931 D39 -3.10283 -0.00001 0.00033 0.00001 0.00034 -3.10249 D40 0.00838 0.00000 -0.00023 0.00001 -0.00022 0.00816 D41 -0.91332 0.00001 -0.00025 0.00019 -0.00005 -0.91337 D42 3.10948 0.00001 -0.00046 0.00012 -0.00034 3.10914 D43 1.09533 0.00003 -0.00006 0.00023 0.00016 1.09550 D44 2.25650 0.00001 0.00027 0.00020 0.00047 2.25696 D45 -0.00390 0.00000 0.00006 0.00013 0.00018 -0.00371 D46 -2.01804 0.00003 0.00045 0.00023 0.00069 -2.01735 D47 1.10850 0.00000 -0.00018 -0.00004 -0.00022 1.10828 D48 -0.92576 -0.00002 -0.00012 -0.00009 -0.00021 -0.92597 D49 -0.06689 0.00000 0.00010 -0.00003 0.00007 -0.06682 D50 1.86840 0.00001 0.00022 0.00008 0.00030 1.86870 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005634 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-2.651842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420562 -1.044038 0.004835 2 6 0 -4.936491 -1.099938 -0.020713 3 6 0 -4.300231 0.210608 0.364291 4 6 0 -4.965514 1.355886 -0.326944 5 6 0 -6.304530 1.405554 -0.234250 6 6 0 -6.933126 0.287275 0.558170 7 6 0 -7.241655 -2.011290 -0.403606 8 6 0 -4.218459 -2.182156 -0.333358 9 1 0 -4.345481 2.091465 -0.826000 10 1 0 -6.937478 2.176456 -0.648229 11 1 0 -8.034672 0.348281 0.660305 12 1 0 -8.319564 -1.932467 -0.366992 13 1 0 -3.138972 -2.200154 -0.351270 14 1 0 -3.200382 0.215881 0.261015 15 1 0 -6.900521 -2.955832 -0.805223 16 1 0 -4.658958 -3.131779 -0.602080 17 16 0 -4.788805 0.407336 2.169117 18 8 0 -6.467831 0.359851 1.925915 19 8 0 -4.344435 1.731960 2.579749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485343 0.000000 3 C 2.489809 1.506846 0.000000 4 C 2.826107 2.475013 1.494011 0.000000 5 C 2.463966 2.862624 2.409017 1.343139 0.000000 6 C 1.530129 2.499203 2.641137 2.407666 1.507850 7 C 1.332889 2.508176 3.765431 4.065042 3.547070 8 C 2.501788 1.335857 2.493737 3.616058 4.151287 9 H 3.850667 3.344075 2.226312 1.083778 2.158360 10 H 3.326452 3.890049 3.441631 2.159907 1.079949 11 H 2.230144 3.487097 3.748683 3.377818 2.216178 12 H 2.129265 3.501171 4.613306 4.697289 3.901329 13 H 3.497463 2.133265 2.769896 3.997783 4.799540 14 H 3.467359 2.196548 1.104699 2.181972 3.361004 15 H 2.131083 2.813755 4.260941 4.750149 4.438796 16 H 2.798259 2.131523 3.497729 4.506530 4.840516 17 S 3.074611 2.662525 1.880108 2.676060 3.011650 18 O 2.379850 2.874951 2.675712 2.885207 2.405510 19 O 4.318177 3.890061 2.687884 2.996003 3.444866 6 7 8 9 10 6 C 0.000000 7 C 2.510697 0.000000 8 C 3.776550 3.028835 0.000000 9 H 3.444843 5.039726 4.303797 0.000000 10 H 2.241523 4.205898 5.146815 2.599476 0.000000 11 H 1.107951 2.707094 4.685505 4.342571 2.501663 12 H 2.775858 1.081408 4.108837 5.674157 4.344250 13 H 4.627093 4.107361 1.079785 4.483194 5.802719 14 H 3.745234 4.661962 2.672141 2.451667 4.316997 15 H 3.518188 1.081586 2.831023 5.657197 5.134822 16 H 4.267077 2.822270 1.080756 5.237431 5.776776 17 S 2.684712 4.299433 3.645977 3.464615 3.960305 18 O 1.446546 3.412885 4.077474 3.882770 3.185411 19 O 3.588206 5.595195 4.880817 3.424671 4.164287 11 12 13 14 15 11 H 0.000000 12 H 2.517601 0.000000 13 H 5.611210 5.187527 0.000000 14 H 4.852557 5.587111 2.493168 0.000000 15 H 3.788302 1.803609 3.863467 4.988753 0.000000 16 H 5.009977 3.859229 1.800330 3.752226 2.257616 17 S 3.579895 4.936880 3.984131 2.490099 4.961546 18 O 2.014173 3.733773 4.777081 3.669992 4.317418 19 O 4.383683 6.157350 5.050301 2.997312 6.321947 16 17 18 19 16 H 0.000000 17 S 4.496857 0.000000 18 O 4.674854 1.697212 0.000000 19 O 5.820560 1.456267 2.611320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525858 0.429045 -0.185777 2 6 0 1.071142 -0.939996 0.168064 3 6 0 -0.334823 -0.962052 0.709693 4 6 0 -0.540945 0.121820 1.717068 5 6 0 -0.170924 1.356996 1.340973 6 6 0 0.401341 1.457846 -0.050412 7 6 0 2.757329 0.763482 -0.570774 8 6 0 1.801170 -2.048971 0.020589 9 1 0 -1.001447 -0.131680 2.664829 10 1 0 -0.276024 2.254595 1.932211 11 1 0 0.675793 2.482573 -0.370047 12 1 0 3.048977 1.774049 -0.822050 13 1 0 1.453400 -3.035218 0.289492 14 1 0 -0.656644 -1.957267 1.065137 15 1 0 3.568200 0.053948 -0.664998 16 1 0 2.806859 -2.051565 -0.375161 17 16 0 -1.368716 -0.429083 -0.767404 18 8 0 -0.613573 1.072002 -1.006220 19 8 0 -2.733995 -0.271143 -0.285967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646148 0.9799364 0.8639758 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 351.2207213019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000712 0.000002 0.000212 Ang= 0.09 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) = -0.340876051782E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9990 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 -0.000016793 0.000032353 0.000019642 2 6 0.000013131 0.000029276 0.000013595 3 6 0.000027258 -0.000008762 -0.000227105 4 6 0.000025228 -0.000016298 0.000056742 5 6 -0.000031076 0.000013164 0.000013953 6 6 0.000047796 -0.000033130 -0.000004099 7 6 0.000016734 -0.000014306 -0.000038201 8 6 -0.000008454 -0.000032059 0.000028727 9 1 0.000001331 0.000005594 -0.000001433 10 1 0.000009795 -0.000003736 0.000001953 11 1 -0.000031464 0.000000864 -0.000017593 12 1 -0.000008324 0.000003842 0.000009359 13 1 0.000006422 0.000003194 -0.000003599 14 1 -0.000003456 -0.000009097 -0.000019997 15 1 0.000004925 0.000002768 0.000006844 16 1 -0.000003479 -0.000000404 -0.000001726 17 16 -0.000105039 -0.000015041 0.000146304 18 8 0.000069396 0.000019011 0.000021624 19 8 -0.000013931 0.000022769 -0.000004991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227105 RMS 0.000043803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151794 RMS 0.000020548 Search for a local minimum. Step number 24 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 23 24 DE= -3.73D-07 DEPred=-2.65D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.31D-03 DXMaxT set to 2.89D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 0 Eigenvalues --- 0.00319 0.01226 0.01332 0.01337 0.01417 Eigenvalues --- 0.01905 0.02074 0.02132 0.02588 0.03797 Eigenvalues --- 0.04319 0.04505 0.04781 0.05643 0.07307 Eigenvalues --- 0.08004 0.08650 0.10441 0.12455 0.13676 Eigenvalues --- 0.14495 0.15212 0.15469 0.15833 0.15982 Eigenvalues --- 0.16038 0.16103 0.18443 0.20972 0.21386 Eigenvalues --- 0.24352 0.25360 0.26513 0.33707 0.33744 Eigenvalues --- 0.33919 0.36306 0.37139 0.37230 0.37234 Eigenvalues --- 0.37605 0.37770 0.38491 0.40146 0.43568 Eigenvalues --- 0.44352 0.46363 0.49657 0.56556 0.73201 Eigenvalues --- 0.77269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.83113433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79404 -0.80502 -0.07359 0.13591 -0.05133 Iteration 1 RMS(Cart)= 0.00129126 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80689 0.00000 0.00012 -0.00011 0.00001 2.80690 R2 2.89153 -0.00001 -0.00014 -0.00006 -0.00020 2.89133 R3 2.51880 0.00000 0.00005 -0.00004 0.00001 2.51881 R4 2.84753 -0.00002 -0.00002 -0.00008 -0.00010 2.84743 R5 2.52440 0.00002 -0.00002 0.00002 0.00000 2.52440 R6 2.82327 -0.00004 0.00004 -0.00006 -0.00002 2.82325 R7 2.08758 0.00000 -0.00004 -0.00001 -0.00004 2.08754 R8 3.55289 0.00015 0.00027 0.00019 0.00046 3.55335 R9 2.53817 0.00001 -0.00001 0.00006 0.00005 2.53822 R10 2.04804 0.00001 -0.00003 0.00002 0.00000 2.04804 R11 2.84942 -0.00001 -0.00010 -0.00001 -0.00012 2.84931 R12 2.04081 -0.00001 0.00001 -0.00001 0.00000 2.04081 R13 2.09372 0.00003 0.00011 0.00001 0.00012 2.09385 R14 2.73358 0.00002 0.00022 0.00001 0.00023 2.73381 R15 2.04356 0.00001 -0.00010 0.00002 -0.00007 2.04349 R16 2.04390 0.00000 0.00005 0.00000 0.00006 2.04396 R17 2.04050 0.00001 -0.00009 0.00002 -0.00007 2.04043 R18 2.04233 0.00000 0.00004 0.00001 0.00005 2.04238 R19 3.20727 -0.00007 0.00001 -0.00021 -0.00020 3.20706 R20 2.75195 0.00002 -0.00009 0.00012 0.00004 2.75198 A1 1.95375 0.00001 -0.00007 0.00003 -0.00004 1.95370 A2 2.19311 -0.00003 -0.00003 -0.00013 -0.00016 2.19295 A3 2.13631 0.00002 0.00010 0.00010 0.00020 2.13651 A4 1.96574 -0.00001 -0.00001 -0.00002 -0.00004 1.96571 A5 2.17920 -0.00002 0.00000 -0.00011 -0.00011 2.17909 A6 2.13818 0.00002 0.00001 0.00013 0.00014 2.13833 A7 1.93957 0.00003 0.00031 0.00014 0.00045 1.94002 A8 1.98303 -0.00001 -0.00004 0.00003 0.00000 1.98302 A9 1.79933 -0.00002 -0.00020 -0.00015 -0.00035 1.79898 A10 1.97842 0.00000 -0.00002 0.00002 0.00000 1.97842 A11 1.82163 -0.00003 -0.00018 -0.00007 -0.00025 1.82139 A12 1.92620 0.00002 0.00011 0.00000 0.00010 1.92630 A13 2.02679 0.00000 0.00004 0.00002 0.00006 2.02684 A14 2.06984 0.00000 -0.00012 0.00001 -0.00011 2.06972 A15 2.18588 0.00000 0.00007 -0.00003 0.00004 2.18592 A16 2.00915 0.00000 -0.00004 -0.00005 -0.00009 2.00906 A17 2.19473 0.00000 -0.00008 0.00001 -0.00006 2.19467 A18 2.07891 0.00001 0.00011 0.00004 0.00014 2.07905 A19 1.89187 0.00001 0.00013 -0.00014 -0.00001 1.89185 A20 1.99796 0.00000 -0.00006 0.00000 -0.00006 1.99790 A21 1.85233 0.00001 0.00021 0.00011 0.00033 1.85266 A22 2.00654 0.00000 0.00018 -0.00001 0.00017 2.00670 A23 1.90244 -0.00001 -0.00025 0.00001 -0.00024 1.90220 A24 2.15407 0.00000 0.00015 -0.00001 0.00014 2.15422 A25 2.15702 0.00000 -0.00004 -0.00005 -0.00009 2.15694 A26 1.97209 0.00001 -0.00011 0.00006 -0.00005 1.97203 A27 2.15885 0.00000 0.00010 0.00000 0.00010 2.15895 A28 2.15429 0.00000 -0.00008 -0.00003 -0.00011 2.15419 A29 1.97002 0.00000 -0.00002 0.00003 0.00001 1.97003 A30 1.68766 -0.00001 -0.00010 -0.00002 -0.00012 1.68754 A31 1.86144 0.00000 0.00003 -0.00007 -0.00005 1.86139 A32 1.94736 -0.00001 0.00010 -0.00022 -0.00012 1.94724 A33 2.04329 0.00001 0.00005 0.00005 0.00010 2.04339 A34 3.85029 0.00000 0.00015 0.00012 0.00027 3.85055 A35 4.30679 0.00000 0.00018 -0.00012 0.00005 4.30684 D1 -0.10505 -0.00002 -0.00078 -0.00075 -0.00152 -0.10657 D2 3.02536 -0.00002 -0.00134 -0.00097 -0.00230 3.02306 D3 3.02946 -0.00002 -0.00083 -0.00101 -0.00184 3.02761 D4 -0.12332 -0.00002 -0.00139 -0.00123 -0.00262 -0.12594 D5 0.94497 -0.00001 0.00043 0.00053 0.00096 0.94593 D6 -3.07278 -0.00001 0.00073 0.00040 0.00113 -3.07164 D7 -1.09638 0.00000 0.00055 0.00053 0.00108 -1.09530 D8 -2.18980 0.00000 0.00049 0.00079 0.00127 -2.18853 D9 0.07564 -0.00001 0.00079 0.00066 0.00144 0.07708 D10 2.05203 0.00000 0.00061 0.00078 0.00139 2.05342 D11 3.13968 -0.00001 0.00015 0.00005 0.00020 3.13988 D12 -0.00134 0.00000 -0.00038 0.00032 -0.00006 -0.00140 D13 -0.00970 -0.00001 0.00009 -0.00025 -0.00015 -0.00985 D14 3.13246 0.00000 -0.00044 0.00003 -0.00041 3.13205 D15 -0.79241 0.00003 0.00081 0.00056 0.00137 -0.79104 D16 -3.04845 0.00001 0.00060 0.00038 0.00099 -3.04746 D17 1.14997 0.00000 0.00062 0.00047 0.00109 1.15106 D18 2.36006 0.00002 0.00135 0.00078 0.00213 2.36219 D19 0.10403 0.00001 0.00115 0.00060 0.00174 0.10577 D20 -1.98073 0.00000 0.00117 0.00068 0.00185 -1.97889 D21 3.13541 0.00000 0.00024 -0.00003 0.00021 3.13562 D22 0.00143 0.00000 0.00040 -0.00008 0.00032 0.00175 D23 -0.01843 0.00000 -0.00037 -0.00027 -0.00064 -0.01907 D24 3.13077 0.00000 -0.00021 -0.00032 -0.00053 3.13024 D25 0.88572 -0.00002 -0.00034 -0.00011 -0.00044 0.88528 D26 -2.29349 -0.00001 -0.00068 -0.00010 -0.00078 -2.29427 D27 -3.13899 -0.00001 -0.00015 0.00008 -0.00006 -3.13905 D28 -0.03501 0.00000 -0.00049 0.00009 -0.00040 -0.03541 D29 -1.04238 0.00000 -0.00015 0.00004 -0.00010 -1.04248 D30 2.06160 0.00001 -0.00049 0.00005 -0.00044 2.06116 D31 -1.02145 -0.00001 -0.00015 0.00005 -0.00010 -1.02156 D32 -3.02743 0.00001 -0.00023 0.00031 0.00008 -3.02735 D33 1.00678 0.00001 0.00004 0.00011 0.00015 1.00694 D34 -0.99920 0.00002 -0.00004 0.00038 0.00034 -0.99885 D35 3.13810 0.00000 -0.00004 0.00009 0.00005 3.13815 D36 1.13212 0.00002 -0.00012 0.00036 0.00024 1.13236 D37 -0.00134 0.00001 -0.00005 -0.00008 -0.00013 -0.00148 D38 3.10931 0.00002 -0.00051 0.00004 -0.00047 3.10884 D39 -3.10249 0.00000 0.00032 -0.00009 0.00023 -3.10227 D40 0.00816 0.00001 -0.00014 0.00003 -0.00011 0.00805 D41 -0.91337 0.00001 0.00004 -0.00002 0.00002 -0.91335 D42 3.10914 0.00001 -0.00012 0.00010 -0.00002 3.10912 D43 1.09550 0.00002 0.00023 0.00005 0.00027 1.09577 D44 2.25696 0.00001 0.00047 -0.00013 0.00033 2.25730 D45 -0.00371 0.00001 0.00030 -0.00001 0.00029 -0.00342 D46 -2.01735 0.00001 0.00066 -0.00007 0.00059 -2.01677 D47 1.10828 0.00000 -0.00012 0.00002 -0.00010 1.10818 D48 -0.92597 -0.00001 -0.00025 0.00011 -0.00014 -0.92612 D49 -0.06682 0.00000 0.00010 -0.00017 -0.00007 -0.06690 D50 1.86870 -0.00001 0.00011 -0.00032 -0.00021 1.86849 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005507 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-1.714811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420540 -1.043948 0.004516 2 6 0 -4.936467 -1.100001 -0.020754 3 6 0 -4.300221 0.210772 0.363299 4 6 0 -4.966127 1.356119 -0.327197 5 6 0 -6.305118 1.405616 -0.233671 6 6 0 -6.932972 0.286952 0.558678 7 6 0 -7.241489 -2.010799 -0.405179 8 6 0 -4.218606 -2.182843 -0.331626 9 1 0 -4.346418 2.092039 -0.826153 10 1 0 -6.938315 2.176802 -0.646735 11 1 0 -8.034523 0.347582 0.661683 12 1 0 -8.319385 -1.932120 -0.369024 13 1 0 -3.139157 -2.201218 -0.349251 14 1 0 -3.200467 0.216216 0.259264 15 1 0 -6.900110 -2.954887 -0.807734 16 1 0 -4.659375 -3.132703 -0.599166 17 16 0 -4.787825 0.407447 2.168648 18 8 0 -6.466850 0.359569 1.926271 19 8 0 -4.343704 1.732306 2.578862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485347 0.000000 3 C 2.489738 1.506795 0.000000 4 C 2.825893 2.475341 1.494000 0.000000 5 C 2.463822 2.862980 2.409074 1.343166 0.000000 6 C 1.530024 2.499083 2.641090 2.407566 1.507789 7 C 1.332895 2.508079 3.765234 4.064418 3.546561 8 C 2.501717 1.335856 2.493787 3.617051 4.152128 9 H 3.850507 3.344539 2.226230 1.083778 2.158406 10 H 3.326477 3.890589 3.441654 2.159896 1.079948 11 H 2.230059 3.487000 3.748701 3.377882 2.216289 12 H 2.129318 3.501122 4.613238 4.696659 3.900779 13 H 3.497414 2.133287 2.770107 3.999119 4.800617 14 H 3.467244 2.196481 1.104677 2.181942 3.361028 15 H 2.131063 2.813510 4.260533 4.749314 4.438193 16 H 2.798041 2.131482 3.497735 4.507503 4.841322 17 S 3.075024 2.662325 1.880351 2.676007 3.011587 18 O 2.380156 2.874600 2.675687 2.885031 2.405352 19 O 4.318343 3.889901 2.688061 2.995681 3.444446 6 7 8 9 10 6 C 0.000000 7 C 2.510749 0.000000 8 C 3.776283 3.028668 0.000000 9 H 3.444758 5.039041 4.305288 0.000000 10 H 2.241558 4.205504 5.148069 2.599481 0.000000 11 H 1.108016 2.707223 4.685182 4.342684 2.501935 12 H 2.776158 1.081369 4.108607 5.673385 4.343699 13 H 4.626917 4.107130 1.079749 4.485195 5.804236 14 H 3.745163 4.661645 2.672310 2.451540 4.316971 15 H 3.518193 1.081616 2.830759 5.656248 5.134356 16 H 4.266601 2.821987 1.080782 5.239026 5.778120 17 S 2.684806 4.300345 3.644856 3.464322 3.960001 18 O 1.446670 3.413849 4.076341 3.882463 3.185118 19 O 3.588106 5.595756 4.880059 3.423966 4.163419 11 12 13 14 15 11 H 0.000000 12 H 2.518044 0.000000 13 H 5.610969 5.187251 0.000000 14 H 4.852555 5.586897 2.493599 0.000000 15 H 3.788454 1.803569 3.863029 4.988160 0.000000 16 H 5.009366 3.858761 1.800329 3.752409 2.257435 17 S 3.579885 4.938145 3.982845 2.490385 4.962448 18 O 2.014180 3.735251 4.775895 3.669975 4.318346 19 O 4.383512 6.158254 5.049494 2.997674 6.322501 16 17 18 19 16 H 0.000000 17 S 4.495548 0.000000 18 O 4.673410 1.697105 0.000000 19 O 5.819606 1.456286 2.611136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526138 0.428650 -0.185880 2 6 0 1.070937 -0.939929 0.169142 3 6 0 -0.334732 -0.960875 0.711439 4 6 0 -0.541001 0.124800 1.716824 5 6 0 -0.170949 1.359352 1.338622 6 6 0 0.401652 1.457620 -0.052745 7 6 0 2.758158 0.762345 -0.569784 8 6 0 1.800164 -2.049373 0.021250 9 1 0 -1.001931 -0.127051 2.664816 10 1 0 -0.276563 2.258004 1.928163 11 1 0 0.676207 2.481753 -0.374411 12 1 0 3.050495 1.772470 -0.821867 13 1 0 1.452201 -3.035341 0.290778 14 1 0 -0.656534 -1.955438 1.068650 15 1 0 3.568984 0.052449 -0.661994 16 1 0 2.805495 -2.052546 -0.375474 17 16 0 -1.368827 -0.430214 -0.766656 18 8 0 -0.613428 1.070226 -1.007937 19 8 0 -2.733987 -0.271028 -0.285234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648472 0.9799865 0.8639078 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 351.2225013849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000635 0.000028 0.000095 Ang= 0.07 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) = -0.340878726157E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9990 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 -0.000004032 -0.000005641 0.000017568 2 6 0.000009436 0.000030911 0.000033552 3 6 0.000026200 0.000002761 -0.000181060 4 6 0.000019547 -0.000030186 0.000064464 5 6 0.000010486 0.000033735 -0.000002156 6 6 -0.000014061 -0.000000360 0.000067314 7 6 0.000028774 -0.000014360 -0.000052158 8 6 -0.000020766 -0.000036959 0.000006183 9 1 -0.000005452 0.000007028 -0.000011021 10 1 0.000003690 -0.000012790 -0.000004849 11 1 -0.000003529 0.000008089 -0.000025515 12 1 -0.000022314 0.000010433 0.000019462 13 1 0.000020661 0.000005978 -0.000001040 14 1 0.000000120 -0.000007473 -0.000014719 15 1 0.000000797 0.000009194 0.000015172 16 1 0.000005257 0.000005043 -0.000001179 17 16 -0.000078031 0.000016553 0.000095399 18 8 0.000031598 -0.000024123 -0.000022078 19 8 -0.000008382 0.000002167 -0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181060 RMS 0.000035998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103222 RMS 0.000015762 Search for a local minimum. Step number 25 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.67D-07 DEPred=-1.71D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.84D-03 DXMaxT set to 2.89D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 0 Eigenvalues --- 0.00261 0.01221 0.01333 0.01338 0.01388 Eigenvalues --- 0.01934 0.02068 0.02131 0.02590 0.03939 Eigenvalues --- 0.04368 0.04606 0.04879 0.05768 0.06555 Eigenvalues --- 0.07980 0.08714 0.10050 0.11997 0.13315 Eigenvalues --- 0.14951 0.15354 0.15473 0.15799 0.16011 Eigenvalues --- 0.16036 0.16112 0.18718 0.20430 0.21135 Eigenvalues --- 0.22668 0.24738 0.25236 0.32863 0.33748 Eigenvalues --- 0.33893 0.36430 0.37134 0.37229 0.37234 Eigenvalues --- 0.37455 0.37637 0.38479 0.40745 0.43542 Eigenvalues --- 0.44546 0.46034 0.50083 0.56473 0.73089 Eigenvalues --- 0.77267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.97958783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70799 -0.55819 -0.46621 0.33069 -0.01429 Iteration 1 RMS(Cart)= 0.00098850 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80690 0.00001 -0.00001 0.00006 0.00006 2.80695 R2 2.89133 0.00001 -0.00012 0.00004 -0.00008 2.89125 R3 2.51881 0.00000 -0.00001 0.00003 0.00002 2.51883 R4 2.84743 -0.00002 -0.00007 -0.00001 -0.00008 2.84735 R5 2.52440 0.00002 0.00005 -0.00001 0.00003 2.52444 R6 2.82325 -0.00004 -0.00006 -0.00006 -0.00013 2.82312 R7 2.08754 0.00000 -0.00003 0.00000 -0.00003 2.08751 R8 3.55335 0.00010 0.00044 0.00017 0.00061 3.55396 R9 2.53822 0.00000 0.00002 -0.00003 -0.00001 2.53821 R10 2.04804 0.00001 0.00000 0.00001 0.00001 2.04806 R11 2.84931 0.00002 -0.00007 0.00007 0.00000 2.84931 R12 2.04081 -0.00001 -0.00002 -0.00001 -0.00003 2.04077 R13 2.09385 0.00000 0.00010 -0.00002 0.00008 2.09392 R14 2.73381 -0.00003 0.00020 -0.00015 0.00005 2.73386 R15 2.04349 0.00002 0.00000 0.00003 0.00003 2.04352 R16 2.04396 -0.00001 0.00002 -0.00002 0.00000 2.04396 R17 2.04043 0.00002 0.00000 0.00003 0.00002 2.04045 R18 2.04238 -0.00001 0.00003 -0.00002 0.00001 2.04239 R19 3.20706 -0.00004 -0.00016 0.00001 -0.00015 3.20691 R20 2.75198 0.00000 0.00000 -0.00006 -0.00006 2.75192 A1 1.95370 0.00001 0.00004 -0.00005 -0.00001 1.95369 A2 2.19295 0.00000 -0.00013 0.00008 -0.00006 2.19289 A3 2.13651 0.00000 0.00010 -0.00003 0.00007 2.13658 A4 1.96571 0.00000 -0.00002 0.00000 -0.00002 1.96569 A5 2.17909 0.00000 -0.00007 0.00004 -0.00003 2.17906 A6 2.13833 0.00000 0.00009 -0.00004 0.00005 2.13837 A7 1.94002 0.00003 0.00038 0.00011 0.00049 1.94051 A8 1.98302 -0.00001 -0.00001 0.00001 0.00000 1.98303 A9 1.79898 -0.00002 -0.00026 -0.00017 -0.00043 1.79855 A10 1.97842 0.00000 0.00002 0.00000 0.00001 1.97843 A11 1.82139 -0.00002 -0.00033 -0.00002 -0.00035 1.82104 A12 1.92630 0.00002 0.00015 0.00005 0.00020 1.92650 A13 2.02684 0.00001 0.00004 0.00003 0.00008 2.02692 A14 2.06972 0.00001 -0.00005 0.00004 -0.00001 2.06971 A15 2.18592 -0.00002 0.00000 -0.00007 -0.00007 2.18585 A16 2.00906 0.00000 0.00000 -0.00001 -0.00001 2.00905 A17 2.19467 0.00000 -0.00007 0.00003 -0.00004 2.19463 A18 2.07905 0.00000 0.00007 -0.00002 0.00005 2.07910 A19 1.89185 0.00000 0.00013 -0.00012 0.00001 1.89187 A20 1.99790 0.00001 -0.00007 0.00003 -0.00004 1.99786 A21 1.85266 0.00000 0.00008 0.00002 0.00010 1.85276 A22 2.00670 -0.00001 0.00000 -0.00007 -0.00007 2.00663 A23 1.90220 0.00000 -0.00023 0.00014 -0.00009 1.90210 A24 2.15422 -0.00002 0.00005 -0.00007 -0.00002 2.15419 A25 2.15694 0.00000 -0.00006 0.00004 -0.00002 2.15692 A26 1.97203 0.00001 0.00001 0.00003 0.00004 1.97207 A27 2.15895 -0.00001 0.00004 -0.00004 0.00000 2.15895 A28 2.15419 0.00001 -0.00005 0.00005 0.00000 2.15419 A29 1.97003 0.00000 0.00001 -0.00001 0.00000 1.97003 A30 1.68754 0.00000 0.00002 -0.00002 0.00000 1.68754 A31 1.86139 0.00000 0.00000 -0.00002 -0.00002 1.86137 A32 1.94724 0.00000 -0.00013 0.00014 0.00001 1.94724 A33 2.04339 0.00001 -0.00001 0.00001 0.00000 2.04339 A34 3.85055 0.00000 0.00001 0.00005 0.00006 3.85061 A35 4.30684 -0.00001 -0.00011 -0.00006 -0.00017 4.30667 D1 -0.10657 -0.00002 -0.00075 -0.00058 -0.00132 -0.10789 D2 3.02306 -0.00001 -0.00115 -0.00066 -0.00181 3.02124 D3 3.02761 -0.00002 -0.00086 -0.00071 -0.00157 3.02604 D4 -0.12594 -0.00001 -0.00127 -0.00080 -0.00206 -0.12801 D5 0.94593 -0.00001 0.00027 0.00039 0.00066 0.94659 D6 -3.07164 -0.00002 0.00032 0.00022 0.00054 -3.07111 D7 -1.09530 -0.00001 0.00043 0.00028 0.00071 -1.09459 D8 -2.18853 -0.00001 0.00038 0.00052 0.00090 -2.18763 D9 0.07708 -0.00001 0.00043 0.00035 0.00078 0.07786 D10 2.05342 -0.00001 0.00054 0.00041 0.00095 2.05437 D11 3.13988 -0.00001 -0.00016 0.00002 -0.00014 3.13974 D12 -0.00140 0.00001 0.00005 0.00004 0.00009 -0.00131 D13 -0.00985 -0.00001 -0.00029 -0.00012 -0.00041 -0.01027 D14 3.13205 0.00001 -0.00008 -0.00011 -0.00018 3.13187 D15 -0.79104 0.00002 0.00084 0.00044 0.00128 -0.78977 D16 -3.04746 0.00001 0.00049 0.00033 0.00082 -3.04664 D17 1.15106 0.00000 0.00048 0.00037 0.00085 1.15191 D18 2.36219 0.00001 0.00123 0.00052 0.00175 2.36394 D19 0.10577 0.00000 0.00089 0.00041 0.00130 0.10707 D20 -1.97889 -0.00001 0.00088 0.00045 0.00133 -1.97756 D21 3.13562 -0.00001 0.00002 0.00014 0.00016 3.13578 D22 0.00175 0.00000 0.00024 0.00001 0.00025 0.00200 D23 -0.01907 0.00000 -0.00042 0.00005 -0.00038 -0.01945 D24 3.13024 0.00001 -0.00020 -0.00008 -0.00028 3.12996 D25 0.88528 -0.00002 -0.00038 -0.00009 -0.00047 0.88480 D26 -2.29427 -0.00001 -0.00050 -0.00006 -0.00057 -2.29483 D27 -3.13905 0.00000 -0.00005 0.00003 -0.00003 -3.13908 D28 -0.03541 0.00001 -0.00018 0.00006 -0.00012 -0.03552 D29 -1.04248 0.00001 -0.00007 0.00007 0.00000 -1.04248 D30 2.06116 0.00002 -0.00019 0.00010 -0.00009 2.06107 D31 -1.02156 0.00000 0.00001 0.00007 0.00007 -1.02148 D32 -3.02735 0.00000 0.00014 -0.00007 0.00007 -3.02728 D33 1.00694 0.00001 0.00019 0.00012 0.00031 1.00724 D34 -0.99885 0.00001 0.00033 -0.00002 0.00030 -0.99855 D35 3.13815 0.00000 0.00009 0.00013 0.00022 3.13837 D36 1.13236 0.00001 0.00023 -0.00001 0.00022 1.13258 D37 -0.00148 0.00001 -0.00009 -0.00003 -0.00013 -0.00160 D38 3.10884 0.00002 -0.00015 0.00005 -0.00010 3.10875 D39 -3.10227 0.00000 0.00004 -0.00007 -0.00003 -3.10230 D40 0.00805 0.00001 -0.00002 0.00002 0.00000 0.00805 D41 -0.91335 0.00001 0.00024 -0.00007 0.00017 -0.91318 D42 3.10912 0.00001 0.00023 0.00005 0.00028 3.10939 D43 1.09577 0.00001 0.00028 -0.00004 0.00025 1.09602 D44 2.25730 0.00000 0.00029 -0.00015 0.00014 2.25744 D45 -0.00342 0.00000 0.00028 -0.00003 0.00025 -0.00317 D46 -2.01677 0.00000 0.00033 -0.00012 0.00022 -2.01655 D47 1.10818 0.00001 0.00003 0.00020 0.00024 1.10842 D48 -0.92612 0.00001 -0.00004 0.00026 0.00022 -0.92590 D49 -0.06690 -0.00001 -0.00013 -0.00025 -0.00039 -0.06728 D50 1.86849 -0.00001 -0.00016 -0.00024 -0.00040 1.86809 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004287 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-9.812389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420508 -1.043897 0.004264 2 6 0 -4.936407 -1.100090 -0.020781 3 6 0 -4.300150 0.210889 0.362376 4 6 0 -4.966547 1.356336 -0.327335 5 6 0 -6.305486 1.405743 -0.233081 6 6 0 -6.932870 0.286698 0.559101 7 6 0 -7.241431 -2.010369 -0.406410 8 6 0 -4.218616 -2.183400 -0.330258 9 1 0 -4.347186 2.092531 -0.826334 10 1 0 -6.938888 2.177082 -0.645500 11 1 0 -8.034439 0.347157 0.662448 12 1 0 -8.319345 -1.931687 -0.370287 13 1 0 -3.139155 -2.201945 -0.347617 14 1 0 -3.200472 0.216459 0.257699 15 1 0 -6.900002 -2.954166 -0.809605 16 1 0 -4.659459 -3.133485 -0.596897 17 16 0 -4.787170 0.407502 2.168226 18 8 0 -6.466198 0.359036 1.926550 19 8 0 -4.343339 1.732504 2.578174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485376 0.000000 3 C 2.489709 1.506750 0.000000 4 C 2.825789 2.475664 1.493933 0.000000 5 C 2.463798 2.863328 2.409070 1.343162 0.000000 6 C 1.529981 2.499061 2.641147 2.407555 1.507788 7 C 1.332905 2.508078 3.765123 4.063995 3.546246 8 C 2.501739 1.335874 2.493794 3.617891 4.152880 9 H 3.850421 3.344985 2.226167 1.083785 2.158371 10 H 3.326502 3.891022 3.441608 2.159857 1.079931 11 H 2.230025 3.486994 3.748803 3.377881 2.216271 12 H 2.129329 3.501140 4.613172 4.696190 3.900371 13 H 3.497452 2.133312 2.770157 4.000142 4.801477 14 H 3.467183 2.196434 1.104663 2.181881 3.361008 15 H 2.131061 2.813458 4.260321 4.748816 4.437863 16 H 2.798047 2.131503 3.497734 4.508377 4.842144 17 S 3.075238 2.662115 1.880675 2.675871 3.011319 18 O 2.380231 2.874267 2.675883 2.885058 2.405293 19 O 4.318339 3.889715 2.688296 2.995309 3.443828 6 7 8 9 10 6 C 0.000000 7 C 2.510765 0.000000 8 C 3.776177 3.028721 0.000000 9 H 3.444739 5.038530 4.306531 0.000000 10 H 2.241574 4.205169 5.149083 2.599378 0.000000 11 H 1.108057 2.707259 4.685049 4.342653 2.501916 12 H 2.776204 1.081385 4.108642 5.672774 4.343200 13 H 4.626851 4.107168 1.079760 4.486762 5.805392 14 H 3.745206 4.661454 2.672383 2.451474 4.316893 15 H 3.518186 1.081615 2.830845 5.655643 5.134018 16 H 4.266425 2.822101 1.080787 5.240363 5.779297 17 S 2.684754 4.300960 3.643961 3.464144 3.959590 18 O 1.446697 3.414349 4.075388 3.882472 3.184991 19 O 3.587852 5.596051 4.879430 3.423493 4.162523 11 12 13 14 15 11 H 0.000000 12 H 2.518103 0.000000 13 H 5.610879 5.187285 0.000000 14 H 4.852643 5.586748 2.493761 0.000000 15 H 3.788485 1.803607 3.863061 4.987837 0.000000 16 H 5.009123 3.858813 1.800343 3.752480 2.257749 17 S 3.579912 4.938838 3.981788 2.490827 4.963098 18 O 2.014318 3.735911 4.774901 3.670198 4.318800 19 O 4.383311 6.158599 5.048782 2.998189 6.322851 16 17 18 19 16 H 0.000000 17 S 4.494531 0.000000 18 O 4.672237 1.697024 0.000000 19 O 5.818837 1.456253 2.611045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526317 0.428403 -0.185852 2 6 0 1.070793 -0.939913 0.169885 3 6 0 -0.334594 -0.960141 0.712816 4 6 0 -0.541204 0.126819 1.716642 5 6 0 -0.171266 1.360940 1.336937 6 6 0 0.401783 1.457470 -0.054365 7 6 0 2.758739 0.761739 -0.568814 8 6 0 1.799411 -2.049721 0.021551 9 1 0 -1.002382 -0.123805 2.664847 10 1 0 -0.277243 2.260308 1.925288 11 1 0 0.676491 2.481260 -0.377136 12 1 0 3.051305 1.771640 -0.821593 13 1 0 1.451205 -3.035510 0.291470 14 1 0 -0.656308 -1.954259 1.071298 15 1 0 3.569604 0.051714 -0.659674 16 1 0 2.804466 -2.053388 -0.375879 17 16 0 -1.368819 -0.430982 -0.766138 18 8 0 -0.613112 1.068905 -1.009320 19 8 0 -2.733877 -0.270882 -0.284831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649513 0.9800587 0.8638841 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 351.2238408347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 0.000045 0.000057 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) = -0.340880332213E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9990 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 0.000012955 -0.000028859 -0.000000564 2 6 -0.000003231 0.000021951 0.000020927 3 6 0.000018689 0.000002301 -0.000089027 4 6 0.000024270 -0.000031538 0.000037816 5 6 0.000003939 0.000017773 -0.000011035 6 6 -0.000044088 0.000023995 0.000068673 7 6 0.000027897 -0.000006309 -0.000025927 8 6 -0.000027828 -0.000017328 -0.000003379 9 1 -0.000004026 0.000008153 -0.000011403 10 1 -0.000005132 -0.000007940 -0.000006045 11 1 0.000017969 0.000005956 -0.000014098 12 1 -0.000013327 0.000010801 0.000010665 13 1 0.000013576 0.000006682 0.000000017 14 1 -0.000003442 -0.000006339 -0.000000797 15 1 -0.000001153 0.000011154 0.000011474 16 1 0.000006127 0.000008867 0.000002012 17 16 -0.000040742 -0.000004484 0.000044008 18 8 0.000013817 -0.000034070 -0.000037408 19 8 0.000003730 0.000019235 0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089027 RMS 0.000023776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048501 RMS 0.000010021 Search for a local minimum. Step number 26 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.61D-07 DEPred=-9.81D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.30D-03 DXMaxT set to 2.89D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00237 0.01190 0.01334 0.01340 0.01530 Eigenvalues --- 0.01946 0.02073 0.02126 0.02572 0.03947 Eigenvalues --- 0.04392 0.04574 0.04743 0.05212 0.06131 Eigenvalues --- 0.07766 0.08680 0.10398 0.11718 0.13145 Eigenvalues --- 0.15048 0.15249 0.15457 0.15847 0.16030 Eigenvalues --- 0.16081 0.16156 0.18053 0.19619 0.21012 Eigenvalues --- 0.21929 0.24454 0.25277 0.31977 0.33771 Eigenvalues --- 0.33870 0.36451 0.37110 0.37221 0.37234 Eigenvalues --- 0.37257 0.37629 0.38450 0.39745 0.43581 Eigenvalues --- 0.44121 0.46117 0.50694 0.56418 0.73894 Eigenvalues --- 0.77049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.32320990D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84931 -1.00771 -0.28481 0.62160 -0.17839 Iteration 1 RMS(Cart)= 0.00048254 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80695 -0.00001 0.00002 -0.00004 -0.00002 2.80693 R2 2.89125 0.00001 0.00002 0.00002 0.00004 2.89128 R3 2.51883 -0.00002 0.00001 -0.00002 -0.00001 2.51881 R4 2.84735 -0.00002 -0.00006 0.00000 -0.00006 2.84729 R5 2.52444 0.00000 0.00001 0.00000 0.00001 2.52445 R6 2.82312 -0.00002 -0.00012 0.00000 -0.00012 2.82301 R7 2.08751 0.00000 0.00000 -0.00002 -0.00003 2.08748 R8 3.55396 0.00005 0.00034 0.00004 0.00038 3.55434 R9 2.53821 0.00001 -0.00001 0.00003 0.00002 2.53823 R10 2.04806 0.00001 0.00003 0.00001 0.00003 2.04809 R11 2.84931 0.00001 0.00005 0.00000 0.00005 2.84936 R12 2.04077 0.00000 -0.00003 0.00001 -0.00002 2.04076 R13 2.09392 -0.00002 0.00001 -0.00005 -0.00004 2.09389 R14 2.73386 -0.00003 -0.00012 0.00002 -0.00009 2.73377 R15 2.04352 0.00001 0.00006 0.00000 0.00006 2.04358 R16 2.04396 -0.00001 -0.00003 -0.00002 -0.00005 2.04391 R17 2.04045 0.00001 0.00005 0.00001 0.00005 2.04050 R18 2.04239 -0.00001 -0.00002 -0.00002 -0.00003 2.04236 R19 3.20691 -0.00001 -0.00013 0.00003 -0.00011 3.20681 R20 2.75192 0.00002 -0.00002 0.00004 0.00003 2.75194 A1 1.95369 0.00000 -0.00001 0.00001 0.00000 1.95369 A2 2.19289 0.00000 0.00001 0.00000 0.00000 2.19289 A3 2.13658 -0.00001 0.00000 -0.00001 0.00000 2.13658 A4 1.96569 0.00001 -0.00002 0.00006 0.00004 1.96573 A5 2.17906 0.00000 0.00000 -0.00005 -0.00006 2.17900 A6 2.13837 0.00000 0.00002 -0.00001 0.00001 2.13838 A7 1.94051 0.00001 0.00018 -0.00002 0.00016 1.94067 A8 1.98303 0.00000 0.00003 0.00001 0.00003 1.98306 A9 1.79855 -0.00001 -0.00021 0.00000 -0.00020 1.79834 A10 1.97843 0.00000 0.00004 0.00005 0.00008 1.97852 A11 1.82104 0.00000 -0.00012 -0.00005 -0.00017 1.82086 A12 1.92650 0.00001 0.00004 0.00001 0.00005 1.92655 A13 2.02692 0.00001 0.00004 0.00002 0.00005 2.02697 A14 2.06971 0.00001 0.00005 0.00002 0.00007 2.06978 A15 2.18585 -0.00001 -0.00008 -0.00004 -0.00012 2.18573 A16 2.00905 0.00000 -0.00001 0.00003 0.00002 2.00907 A17 2.19463 0.00001 0.00002 0.00001 0.00003 2.19466 A18 2.07910 0.00000 -0.00001 -0.00004 -0.00005 2.07905 A19 1.89187 -0.00001 -0.00007 -0.00006 -0.00013 1.89173 A20 1.99786 0.00001 0.00000 0.00004 0.00004 1.99790 A21 1.85276 -0.00001 0.00000 -0.00008 -0.00007 1.85268 A22 2.00663 0.00000 -0.00014 0.00003 -0.00011 2.00652 A23 1.90210 0.00001 0.00011 0.00001 0.00012 1.90222 A24 2.15419 -0.00002 -0.00009 -0.00002 -0.00012 2.15408 A25 2.15692 0.00000 0.00002 0.00000 0.00002 2.15694 A26 1.97207 0.00001 0.00008 0.00002 0.00009 1.97217 A27 2.15895 -0.00001 -0.00005 -0.00002 -0.00007 2.15888 A28 2.15419 0.00001 0.00005 0.00000 0.00005 2.15424 A29 1.97003 0.00000 0.00001 0.00001 0.00002 1.97005 A30 1.68754 -0.00001 0.00002 -0.00003 -0.00001 1.68753 A31 1.86137 0.00000 -0.00009 0.00008 -0.00001 1.86136 A32 1.94724 0.00000 -0.00003 -0.00003 -0.00006 1.94719 A33 2.04339 0.00001 -0.00002 0.00008 0.00006 2.04345 A34 3.85061 0.00000 0.00001 -0.00004 -0.00003 3.85058 A35 4.30667 -0.00001 -0.00016 -0.00004 -0.00020 4.30647 D1 -0.10789 -0.00001 -0.00059 -0.00014 -0.00073 -0.10862 D2 3.02124 0.00000 -0.00069 -0.00011 -0.00080 3.02044 D3 3.02604 -0.00001 -0.00070 -0.00021 -0.00091 3.02513 D4 -0.12801 -0.00001 -0.00080 -0.00018 -0.00098 -0.12899 D5 0.94659 0.00000 0.00033 0.00006 0.00040 0.94699 D6 -3.07111 -0.00001 0.00008 0.00008 0.00016 -3.07094 D7 -1.09459 0.00000 0.00024 0.00012 0.00036 -1.09423 D8 -2.18763 0.00000 0.00044 0.00013 0.00057 -2.18706 D9 0.07786 -0.00001 0.00019 0.00015 0.00034 0.07820 D10 2.05437 0.00000 0.00035 0.00019 0.00054 2.05491 D11 3.13974 0.00000 -0.00010 0.00009 -0.00001 3.13973 D12 -0.00131 0.00001 0.00019 0.00001 0.00019 -0.00112 D13 -0.01027 -0.00001 -0.00022 0.00001 -0.00021 -0.01048 D14 3.13187 0.00000 0.00007 -0.00007 -0.00001 3.13186 D15 -0.78977 0.00001 0.00049 0.00013 0.00062 -0.78915 D16 -3.04664 0.00000 0.00026 0.00008 0.00034 -3.04631 D17 1.15191 0.00000 0.00032 0.00006 0.00039 1.15230 D18 2.36394 0.00000 0.00059 0.00010 0.00070 2.36464 D19 0.10707 0.00000 0.00036 0.00005 0.00041 0.10748 D20 -1.97756 -0.00001 0.00042 0.00004 0.00046 -1.97710 D21 3.13578 0.00000 0.00000 -0.00006 -0.00006 3.13571 D22 0.00200 0.00000 0.00004 -0.00007 -0.00003 0.00197 D23 -0.01945 0.00000 -0.00011 -0.00003 -0.00014 -0.01959 D24 3.12996 0.00000 -0.00007 -0.00004 -0.00011 3.12985 D25 0.88480 -0.00001 -0.00014 -0.00006 -0.00020 0.88460 D26 -2.29483 0.00000 -0.00007 -0.00003 -0.00010 -2.29493 D27 -3.13908 0.00000 0.00009 -0.00003 0.00006 -3.13902 D28 -0.03552 0.00000 0.00016 0.00000 0.00016 -0.03537 D29 -1.04248 0.00001 0.00008 -0.00002 0.00006 -1.04242 D30 2.06107 0.00001 0.00015 0.00001 0.00016 2.06123 D31 -1.02148 0.00000 0.00010 0.00017 0.00027 -1.02122 D32 -3.02728 0.00000 0.00014 0.00019 0.00033 -3.02694 D33 1.00724 0.00000 0.00017 0.00012 0.00030 1.00754 D34 -0.99855 0.00000 0.00022 0.00015 0.00036 -0.99819 D35 3.13837 0.00001 0.00016 0.00015 0.00032 3.13869 D36 1.13258 0.00001 0.00021 0.00018 0.00039 1.13296 D37 -0.00160 0.00001 -0.00004 -0.00002 -0.00006 -0.00166 D38 3.10875 0.00001 0.00014 0.00001 0.00015 3.10890 D39 -3.10230 0.00000 -0.00012 -0.00005 -0.00017 -3.10247 D40 0.00805 0.00000 0.00006 -0.00002 0.00004 0.00809 D41 -0.91318 0.00000 0.00002 0.00002 0.00004 -0.91314 D42 3.10939 0.00000 0.00020 -0.00001 0.00019 3.10959 D43 1.09602 -0.00001 0.00004 -0.00010 -0.00005 1.09596 D44 2.25744 0.00000 -0.00015 -0.00001 -0.00015 2.25729 D45 -0.00317 0.00000 0.00003 -0.00003 0.00000 -0.00317 D46 -2.01655 -0.00001 -0.00013 -0.00012 -0.00025 -2.01680 D47 1.10842 0.00000 0.00023 0.00014 0.00037 1.10879 D48 -0.92590 0.00002 0.00026 0.00024 0.00050 -0.92539 D49 -0.06728 -0.00001 -0.00030 -0.00022 -0.00052 -0.06781 D50 1.86809 -0.00001 -0.00040 -0.00016 -0.00056 1.86753 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001942 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.140178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420459 -1.043879 0.004209 2 6 0 -4.936370 -1.100130 -0.020705 3 6 0 -4.300054 0.210919 0.361993 4 6 0 -4.966699 1.356339 -0.327389 5 6 0 -6.305623 1.405728 -0.232750 6 6 0 -6.932818 0.286563 0.559468 7 6 0 -7.241385 -2.010083 -0.407065 8 6 0 -4.218652 -2.183644 -0.329655 9 1 0 -4.347591 2.092608 -0.826631 10 1 0 -6.939184 2.177001 -0.645025 11 1 0 -8.034360 0.347020 0.662893 12 1 0 -8.319320 -1.931250 -0.370955 13 1 0 -3.139163 -2.202201 -0.346979 14 1 0 -3.200413 0.216513 0.257074 15 1 0 -6.899992 -2.953737 -0.810559 16 1 0 -4.659505 -3.133824 -0.595869 17 16 0 -4.786824 0.407589 2.168114 18 8 0 -6.465827 0.358532 1.926776 19 8 0 -4.343429 1.732836 2.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485363 0.000000 3 C 2.489708 1.506720 0.000000 4 C 2.825672 2.475725 1.493871 0.000000 5 C 2.463719 2.863414 2.409065 1.343173 0.000000 6 C 1.530001 2.499064 2.641244 2.407605 1.507817 7 C 1.332897 2.508063 3.765067 4.063661 3.545956 8 C 2.501696 1.335879 2.493780 3.618157 4.153123 9 H 3.850276 3.345109 2.226172 1.083803 2.158330 10 H 3.326357 3.891096 3.441595 2.159879 1.079923 11 H 2.230054 3.486988 3.748881 3.377858 2.216206 12 H 2.129283 3.501112 4.613090 4.695765 3.899936 13 H 3.497421 2.133301 2.770101 4.000435 4.801737 14 H 3.467164 2.196419 1.104649 2.181872 3.361025 15 H 2.131045 2.813457 4.260235 4.748455 4.437575 16 H 2.798022 2.131521 3.497715 4.508660 4.842427 17 S 3.075388 2.662050 1.880878 2.675821 3.011176 18 O 2.380143 2.873954 2.675988 2.885180 2.405376 19 O 4.318277 3.889659 2.688469 2.995042 3.443303 6 7 8 9 10 6 C 0.000000 7 C 2.510774 0.000000 8 C 3.776131 3.028701 0.000000 9 H 3.444774 5.038070 4.306965 0.000000 10 H 2.241562 4.204715 5.149367 2.599318 0.000000 11 H 1.108037 2.707315 4.684980 4.342582 2.501778 12 H 2.776107 1.081417 4.108635 5.672187 4.342536 13 H 4.626815 4.107158 1.079788 4.487288 5.805722 14 H 3.745290 4.661358 2.672418 2.451564 4.316909 15 H 3.518181 1.081590 2.830882 5.655139 5.133557 16 H 4.266358 2.822153 1.080770 5.240814 5.779639 17 S 2.684712 4.301344 3.643647 3.464205 3.959448 18 O 1.446648 3.414475 4.074793 3.882678 3.185130 19 O 3.587514 5.596154 4.879305 3.423380 4.161941 11 12 13 14 15 11 H 0.000000 12 H 2.518046 0.000000 13 H 5.610822 5.187294 0.000000 14 H 4.852707 5.586637 2.493754 0.000000 15 H 3.788514 1.803669 3.863101 4.987706 0.000000 16 H 5.009032 3.858888 1.800363 3.752495 2.257943 17 S 3.579923 4.939187 3.981393 2.491041 4.963515 18 O 2.014405 3.736055 4.774308 3.670287 4.318868 19 O 4.382954 6.158598 5.048668 2.998573 6.323044 16 17 18 19 16 H 0.000000 17 S 4.494155 0.000000 18 O 4.671519 1.696969 0.000000 19 O 5.818625 1.456266 2.610958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526359 0.428327 -0.185854 2 6 0 1.070729 -0.939894 0.170064 3 6 0 -0.334487 -0.959950 0.713360 4 6 0 -0.541184 0.127485 1.716560 5 6 0 -0.171392 1.361474 1.336246 6 6 0 0.401728 1.457409 -0.055100 7 6 0 2.758969 0.761627 -0.568213 8 6 0 1.799172 -2.049790 0.021489 9 1 0 -1.002242 -0.122622 2.664981 10 1 0 -0.277340 2.261110 1.924176 11 1 0 0.676442 2.481080 -0.378172 12 1 0 3.051496 1.771536 -0.821146 13 1 0 1.450890 -3.035527 0.291611 14 1 0 -0.656123 -1.953922 1.072275 15 1 0 3.569891 0.051638 -0.658547 16 1 0 2.804070 -2.053631 -0.376291 17 16 0 -1.368906 -0.431318 -0.765905 18 8 0 -0.612895 1.068203 -1.010007 19 8 0 -2.733849 -0.270540 -0.284457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650634 0.9800847 0.8638823 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 351.2258440955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 0.000007 0.000019 Ang= 0.02 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) = -0.340880935799E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 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 0.000006032 -0.000018529 -0.000004020 2 6 -0.000001516 0.000009388 0.000005729 3 6 0.000011207 0.000001521 -0.000016486 4 6 0.000001390 -0.000010387 0.000008973 5 6 0.000006791 0.000000050 -0.000004832 6 6 -0.000023262 0.000022670 0.000020271 7 6 0.000003218 -0.000002928 -0.000004988 8 6 -0.000006066 -0.000005001 -0.000003770 9 1 -0.000001393 0.000003615 -0.000003267 10 1 -0.000002936 -0.000001365 -0.000003154 11 1 0.000012912 0.000000640 0.000000531 12 1 -0.000000717 0.000003048 0.000002042 13 1 0.000001562 0.000002451 0.000001063 14 1 -0.000004042 -0.000004300 0.000002306 15 1 -0.000001717 0.000004437 0.000002931 16 1 0.000002565 0.000004574 0.000001040 17 16 -0.000011743 0.000010212 0.000010969 18 8 0.000002061 -0.000021684 -0.000016024 19 8 0.000005654 0.000001587 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023262 RMS 0.000008615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012752 RMS 0.000003565 Search for a local minimum. Step number 27 out of a maximum of 114 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.04D-08 DEPred=-3.14D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 2.83D-03 DXMaxT set to 2.89D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00239 0.01138 0.01333 0.01342 0.01480 Eigenvalues --- 0.01890 0.02072 0.02126 0.02582 0.03670 Eigenvalues --- 0.04240 0.04400 0.04553 0.05019 0.06859 Eigenvalues --- 0.07648 0.08667 0.10602 0.11484 0.12988 Eigenvalues --- 0.14532 0.15089 0.15484 0.15834 0.15939 Eigenvalues --- 0.16026 0.16089 0.18243 0.19250 0.21236 Eigenvalues --- 0.21727 0.24521 0.25366 0.31150 0.33767 Eigenvalues --- 0.33850 0.36213 0.36700 0.37227 0.37234 Eigenvalues --- 0.37289 0.37697 0.38005 0.38575 0.42640 Eigenvalues --- 0.43692 0.46344 0.49918 0.56462 0.73682 Eigenvalues --- 0.77071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.55369242D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53028 -0.65412 -0.02953 0.26077 -0.10741 Iteration 1 RMS(Cart)= 0.00010716 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80693 0.00000 -0.00001 0.00000 -0.00001 2.80692 R2 2.89128 0.00001 0.00004 0.00001 0.00005 2.89134 R3 2.51881 0.00000 -0.00001 0.00000 -0.00001 2.51881 R4 2.84729 -0.00001 0.00000 0.00000 -0.00001 2.84728 R5 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R6 2.82301 0.00000 -0.00003 -0.00001 -0.00004 2.82297 R7 2.08748 0.00000 -0.00001 -0.00001 -0.00002 2.08746 R8 3.55434 0.00001 0.00006 0.00004 0.00010 3.55445 R9 2.53823 0.00000 0.00001 -0.00001 0.00000 2.53823 R10 2.04809 0.00000 0.00001 0.00001 0.00002 2.04811 R11 2.84936 0.00000 0.00003 -0.00001 0.00002 2.84939 R12 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R13 2.09389 -0.00001 -0.00004 -0.00001 -0.00005 2.09384 R14 2.73377 -0.00001 -0.00006 0.00000 -0.00006 2.73371 R15 2.04358 0.00000 0.00002 -0.00001 0.00001 2.04360 R16 2.04391 -0.00001 -0.00002 0.00000 -0.00003 2.04388 R17 2.04050 0.00000 0.00002 -0.00001 0.00002 2.04052 R18 2.04236 -0.00001 -0.00002 0.00000 -0.00002 2.04233 R19 3.20681 0.00000 0.00001 -0.00004 -0.00003 3.20678 R20 2.75194 0.00000 0.00001 -0.00001 0.00000 2.75194 A1 1.95369 0.00000 0.00000 -0.00002 -0.00002 1.95367 A2 2.19289 0.00001 0.00003 0.00001 0.00005 2.19294 A3 2.13658 0.00000 -0.00003 0.00000 -0.00002 2.13655 A4 1.96573 0.00000 0.00003 0.00001 0.00004 1.96577 A5 2.17900 0.00000 -0.00001 -0.00001 -0.00001 2.17899 A6 2.13838 0.00000 -0.00002 0.00000 -0.00002 2.13836 A7 1.94067 0.00000 -0.00001 -0.00001 -0.00001 1.94066 A8 1.98306 0.00000 0.00001 0.00000 0.00001 1.98307 A9 1.79834 0.00000 -0.00003 0.00001 -0.00002 1.79832 A10 1.97852 0.00000 0.00003 0.00003 0.00005 1.97857 A11 1.82086 0.00000 -0.00002 -0.00001 -0.00003 1.82083 A12 1.92655 0.00000 0.00001 -0.00002 -0.00001 1.92654 A13 2.02697 0.00000 0.00001 0.00000 0.00002 2.02699 A14 2.06978 0.00000 0.00004 0.00000 0.00004 2.06982 A15 2.18573 -0.00001 -0.00005 -0.00001 -0.00006 2.18568 A16 2.00907 0.00000 0.00002 -0.00001 0.00001 2.00908 A17 2.19466 0.00000 0.00002 0.00000 0.00002 2.19468 A18 2.07905 0.00000 -0.00004 0.00001 -0.00003 2.07902 A19 1.89173 0.00000 -0.00007 -0.00001 -0.00008 1.89166 A20 1.99790 0.00000 0.00004 0.00000 0.00004 1.99793 A21 1.85268 0.00000 -0.00006 0.00000 -0.00007 1.85262 A22 2.00652 0.00000 -0.00003 0.00002 -0.00001 2.00651 A23 1.90222 0.00000 0.00008 0.00002 0.00010 1.90232 A24 2.15408 0.00000 -0.00005 0.00000 -0.00006 2.15402 A25 2.15694 0.00000 0.00002 0.00000 0.00002 2.15696 A26 1.97217 0.00000 0.00003 0.00000 0.00003 1.97220 A27 2.15888 0.00000 -0.00004 0.00000 -0.00004 2.15883 A28 2.15424 0.00000 0.00003 0.00000 0.00003 2.15426 A29 1.97005 0.00000 0.00001 0.00001 0.00001 1.97006 A30 1.68753 0.00000 -0.00001 -0.00001 -0.00002 1.68751 A31 1.86136 0.00000 0.00003 -0.00004 -0.00001 1.86135 A32 1.94719 0.00001 0.00001 0.00006 0.00008 1.94726 A33 2.04345 0.00001 0.00003 0.00001 0.00004 2.04349 A34 3.85058 0.00000 -0.00003 0.00000 -0.00003 3.85055 A35 4.30647 0.00000 -0.00006 0.00005 -0.00001 4.30646 D1 -0.10862 0.00000 -0.00014 -0.00001 -0.00016 -0.10878 D2 3.02044 0.00000 -0.00008 -0.00002 -0.00010 3.02034 D3 3.02513 0.00000 -0.00021 0.00001 -0.00020 3.02493 D4 -0.12899 0.00000 -0.00015 0.00000 -0.00015 -0.12914 D5 0.94699 0.00000 0.00009 0.00002 0.00011 0.94710 D6 -3.07094 0.00000 0.00000 0.00005 0.00006 -3.07088 D7 -1.09423 0.00000 0.00007 0.00000 0.00007 -1.09416 D8 -2.18706 0.00000 0.00015 0.00001 0.00015 -2.18691 D9 0.07820 0.00000 0.00006 0.00003 0.00010 0.07830 D10 2.05491 0.00000 0.00013 -0.00002 0.00011 2.05502 D11 3.13973 0.00000 0.00002 -0.00002 0.00000 3.13973 D12 -0.00112 0.00000 0.00006 -0.00001 0.00006 -0.00106 D13 -0.01048 0.00000 -0.00005 0.00000 -0.00005 -0.01053 D14 3.13186 0.00000 0.00000 0.00001 0.00001 3.13187 D15 -0.78915 0.00000 0.00010 0.00000 0.00011 -0.78904 D16 -3.04631 0.00000 0.00006 -0.00002 0.00003 -3.04627 D17 1.15230 0.00000 0.00006 0.00000 0.00006 1.15236 D18 2.36464 0.00000 0.00004 0.00001 0.00005 2.36470 D19 0.10748 0.00000 0.00000 -0.00002 -0.00002 0.10746 D20 -1.97710 0.00000 0.00000 0.00000 0.00001 -1.97709 D21 3.13571 0.00000 -0.00004 0.00003 -0.00001 3.13570 D22 0.00197 0.00000 -0.00006 0.00004 -0.00002 0.00195 D23 -0.01959 0.00000 0.00003 0.00002 0.00005 -0.01955 D24 3.12985 0.00000 0.00000 0.00003 0.00004 3.12989 D25 0.88460 0.00000 -0.00002 0.00000 -0.00002 0.88458 D26 -2.29493 0.00000 0.00005 -0.00001 0.00003 -2.29490 D27 -3.13902 0.00000 0.00002 0.00001 0.00003 -3.13899 D28 -0.03537 0.00000 0.00008 0.00000 0.00008 -0.03528 D29 -1.04242 0.00000 0.00003 -0.00001 0.00002 -1.04240 D30 2.06123 0.00000 0.00009 -0.00002 0.00008 2.06130 D31 -1.02122 0.00000 0.00013 0.00003 0.00016 -1.02106 D32 -3.02694 0.00000 0.00011 -0.00002 0.00009 -3.02686 D33 1.00754 0.00000 0.00010 0.00003 0.00012 1.00766 D34 -0.99819 0.00000 0.00008 -0.00003 0.00005 -0.99813 D35 3.13869 0.00000 0.00013 0.00004 0.00017 3.13885 D36 1.13296 0.00000 0.00011 -0.00001 0.00010 1.13306 D37 -0.00166 0.00000 -0.00001 0.00001 0.00000 -0.00166 D38 3.10890 0.00000 0.00009 0.00001 0.00010 3.10899 D39 -3.10247 0.00000 -0.00009 0.00002 -0.00006 -3.10253 D40 0.00809 0.00000 0.00001 0.00002 0.00003 0.00813 D41 -0.91314 0.00000 -0.00001 -0.00003 -0.00004 -0.91317 D42 3.10959 0.00000 0.00004 -0.00005 -0.00001 3.10958 D43 1.09596 0.00000 -0.00008 -0.00002 -0.00010 1.09586 D44 2.25729 0.00000 -0.00010 -0.00003 -0.00013 2.25716 D45 -0.00317 0.00000 -0.00006 -0.00005 -0.00010 -0.00328 D46 -2.01680 0.00000 -0.00018 -0.00002 -0.00019 -2.01699 D47 1.10879 0.00000 0.00016 0.00005 0.00020 1.10899 D48 -0.92539 0.00001 0.00024 0.00004 0.00028 -0.92511 D49 -0.06781 -0.00001 -0.00021 -0.00005 -0.00026 -0.06807 D50 1.86753 0.00000 -0.00018 -0.00008 -0.00026 1.86727 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-5.850619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,6) 1.53 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3329 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3359 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8809 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0799 -DE/DX = 0.0 ! ! R13 R(6,11) 1.108 -DE/DX = 0.0 ! ! R14 R(6,18) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0798 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9381 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.6435 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6279 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.8477 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.5204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.1923 -DE/DX = 0.0 ! ! A8 A(2,3,14) 113.6211 -DE/DX = 0.0 ! ! A9 A(2,3,17) 103.0374 -DE/DX = 0.0 ! ! A10 A(4,3,14) 113.3606 -DE/DX = 0.0 ! ! A11 A(4,3,17) 104.3278 -DE/DX = 0.0 ! ! A12 A(14,3,17) 110.3835 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1371 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5899 -DE/DX = 0.0 ! ! A15 A(5,4,9) 125.2332 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.111 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.745 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.1207 -DE/DX = 0.0 ! ! A19 A(1,6,5) 108.3884 -DE/DX = 0.0 ! ! A20 A(1,6,11) 114.471 -DE/DX = 0.0 ! ! A21 A(1,6,18) 106.151 -DE/DX = 0.0 ! ! A22 A(5,6,11) 114.9652 -DE/DX = 0.0 ! ! A23 A(5,6,18) 108.9892 -DE/DX = 0.0 ! ! A24 A(1,7,12) 123.4196 -DE/DX = 0.0 ! ! A25 A(1,7,15) 123.5835 -DE/DX = 0.0 ! ! A26 A(12,7,15) 112.9969 -DE/DX = 0.0 ! ! A27 A(2,8,13) 123.6944 -DE/DX = 0.0 ! ! A28 A(2,8,16) 123.4286 -DE/DX = 0.0 ! ! A29 A(13,8,16) 112.8756 -DE/DX = 0.0 ! ! A30 A(3,17,18) 96.6885 -DE/DX = 0.0 ! ! A31 A(3,17,19) 106.6482 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.5656 -DE/DX = 0.0 ! ! A33 A(6,18,17) 117.0809 -DE/DX = 0.0 ! ! A34 L(11,6,18,1,-1) 220.622 -DE/DX = 0.0 ! ! A35 L(11,6,18,1,-2) 246.7426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2235 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.0587 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 173.3273 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -7.3905 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 54.2585 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -175.952 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -62.6946 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -125.3091 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 4.4804 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 117.7378 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.8932 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.0641 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -0.6004 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 179.4423 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -45.2147 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -174.5405 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 66.0219 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 135.4839 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 6.1582 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -113.2795 -DE/DX = 0.0 ! ! D21 D(1,2,8,13) 179.6631 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) 0.113 -DE/DX = 0.0 ! ! D23 D(3,2,8,13) -1.1227 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 179.3272 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 50.684 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -131.4899 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) -179.8524 -DE/DX = 0.0 ! ! D28 D(14,3,4,9) -2.0263 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -59.7265 -DE/DX = 0.0 ! ! D30 D(17,3,4,9) 118.0995 -DE/DX = 0.0 ! ! D31 D(2,3,17,18) -58.5116 -DE/DX = 0.0 ! ! D32 D(2,3,17,19) -173.4311 -DE/DX = 0.0 ! ! D33 D(4,3,17,18) 57.7276 -DE/DX = 0.0 ! ! D34 D(4,3,17,19) -57.1919 -DE/DX = 0.0 ! ! D35 D(14,3,17,18) 179.8336 -DE/DX = 0.0 ! ! D36 D(14,3,17,19) 64.9141 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.0953 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 178.1266 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) -177.7582 -DE/DX = 0.0 ! ! D40 D(9,4,5,10) 0.4636 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3188 -DE/DX = 0.0 ! ! D42 D(4,5,6,11) 178.1662 -DE/DX = 0.0 ! ! D43 D(4,5,6,18) 62.7941 -DE/DX = 0.0 ! ! D44 D(10,5,6,1) 129.3332 -DE/DX = 0.0 ! ! D45 D(10,5,6,11) -0.1819 -DE/DX = 0.0 ! ! D46 D(10,5,6,18) -115.5539 -DE/DX = 0.0 ! ! D47 D(1,6,18,17) 63.5287 -DE/DX = 0.0 ! ! D48 D(5,6,18,17) -53.0212 -DE/DX = 0.0 ! ! D49 D(3,17,18,6) -3.8851 -DE/DX = 0.0 ! ! D50 D(19,17,18,6) 107.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.420459 -1.043879 0.004209 2 6 0 -4.936370 -1.100130 -0.020705 3 6 0 -4.300054 0.210919 0.361993 4 6 0 -4.966699 1.356339 -0.327389 5 6 0 -6.305623 1.405728 -0.232750 6 6 0 -6.932818 0.286563 0.559468 7 6 0 -7.241385 -2.010083 -0.407065 8 6 0 -4.218652 -2.183644 -0.329655 9 1 0 -4.347591 2.092608 -0.826631 10 1 0 -6.939184 2.177001 -0.645025 11 1 0 -8.034360 0.347020 0.662893 12 1 0 -8.319320 -1.931250 -0.370955 13 1 0 -3.139163 -2.202201 -0.346979 14 1 0 -3.200413 0.216513 0.257074 15 1 0 -6.899992 -2.953737 -0.810559 16 1 0 -4.659505 -3.133824 -0.595869 17 16 0 -4.786824 0.407589 2.168114 18 8 0 -6.465827 0.358532 1.926776 19 8 0 -4.343429 1.732836 2.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485363 0.000000 3 C 2.489708 1.506720 0.000000 4 C 2.825672 2.475725 1.493871 0.000000 5 C 2.463719 2.863414 2.409065 1.343173 0.000000 6 C 1.530001 2.499064 2.641244 2.407605 1.507817 7 C 1.332897 2.508063 3.765067 4.063661 3.545956 8 C 2.501696 1.335879 2.493780 3.618157 4.153123 9 H 3.850276 3.345109 2.226172 1.083803 2.158330 10 H 3.326357 3.891096 3.441595 2.159879 1.079923 11 H 2.230054 3.486988 3.748881 3.377858 2.216206 12 H 2.129283 3.501112 4.613090 4.695765 3.899936 13 H 3.497421 2.133301 2.770101 4.000435 4.801737 14 H 3.467164 2.196419 1.104649 2.181872 3.361025 15 H 2.131045 2.813457 4.260235 4.748455 4.437575 16 H 2.798022 2.131521 3.497715 4.508660 4.842427 17 S 3.075388 2.662050 1.880878 2.675821 3.011176 18 O 2.380143 2.873954 2.675988 2.885180 2.405376 19 O 4.318277 3.889659 2.688469 2.995042 3.443303 6 7 8 9 10 6 C 0.000000 7 C 2.510774 0.000000 8 C 3.776131 3.028701 0.000000 9 H 3.444774 5.038070 4.306965 0.000000 10 H 2.241562 4.204715 5.149367 2.599318 0.000000 11 H 1.108037 2.707315 4.684980 4.342582 2.501778 12 H 2.776107 1.081417 4.108635 5.672187 4.342536 13 H 4.626815 4.107158 1.079788 4.487288 5.805722 14 H 3.745290 4.661358 2.672418 2.451564 4.316909 15 H 3.518181 1.081590 2.830882 5.655139 5.133557 16 H 4.266358 2.822153 1.080770 5.240814 5.779639 17 S 2.684712 4.301344 3.643647 3.464205 3.959448 18 O 1.446648 3.414475 4.074793 3.882678 3.185130 19 O 3.587514 5.596154 4.879305 3.423380 4.161941 11 12 13 14 15 11 H 0.000000 12 H 2.518046 0.000000 13 H 5.610822 5.187294 0.000000 14 H 4.852707 5.586637 2.493754 0.000000 15 H 3.788514 1.803669 3.863101 4.987706 0.000000 16 H 5.009032 3.858888 1.800363 3.752495 2.257943 17 S 3.579923 4.939187 3.981393 2.491041 4.963515 18 O 2.014405 3.736055 4.774308 3.670287 4.318868 19 O 4.382954 6.158598 5.048668 2.998573 6.323044 16 17 18 19 16 H 0.000000 17 S 4.494155 0.000000 18 O 4.671519 1.696969 0.000000 19 O 5.818625 1.456266 2.610958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526359 0.428327 -0.185854 2 6 0 1.070729 -0.939894 0.170064 3 6 0 -0.334487 -0.959950 0.713360 4 6 0 -0.541184 0.127485 1.716560 5 6 0 -0.171392 1.361474 1.336246 6 6 0 0.401728 1.457409 -0.055100 7 6 0 2.758969 0.761627 -0.568213 8 6 0 1.799172 -2.049790 0.021489 9 1 0 -1.002242 -0.122622 2.664981 10 1 0 -0.277340 2.261110 1.924176 11 1 0 0.676442 2.481080 -0.378172 12 1 0 3.051496 1.771536 -0.821146 13 1 0 1.450890 -3.035527 0.291611 14 1 0 -0.656123 -1.953922 1.072275 15 1 0 3.569891 0.051638 -0.658547 16 1 0 2.804070 -2.053631 -0.376291 17 16 0 -1.368906 -0.431318 -0.765905 18 8 0 -0.612895 1.068203 -1.010007 19 8 0 -2.733849 -0.270540 -0.284457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650634 0.9800847 0.8638823 ********************************************************************** 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.15919 -0.29676 -0.21373 -0.32527 -0.26876 2 1PX -0.07401 0.06129 -0.08514 -0.13129 -0.07636 3 1PY -0.00923 -0.00194 0.11434 -0.01275 -0.17314 4 1PZ 0.01950 -0.01738 -0.01837 0.06992 0.02000 5 2 C 1S 0.18037 -0.25091 -0.39761 -0.11010 0.27669 6 1PX -0.06385 0.00894 -0.05187 -0.14815 -0.02920 7 1PY 0.04676 -0.06065 0.05814 -0.01216 -0.18085 8 1PZ 0.00784 0.00087 0.00248 0.08058 0.01136 9 3 C 1S 0.28227 -0.14391 -0.20808 0.25204 0.20632 10 1PX -0.01907 -0.09728 -0.08572 -0.03622 0.06455 11 1PY 0.08807 -0.05445 0.02951 0.08455 -0.06843 12 1PZ -0.04887 -0.01656 0.00574 0.09618 -0.06264 13 4 C 1S 0.21971 -0.17921 -0.07491 0.44144 -0.09931 14 1PX 0.02100 -0.05278 -0.02045 0.02672 -0.01939 15 1PY 0.00466 -0.03895 0.05328 0.04914 -0.12495 16 1PZ -0.10011 0.05909 0.01428 -0.05545 -0.00806 17 5 C 1S 0.19178 -0.22668 0.03529 0.32554 -0.27040 18 1PX -0.00322 -0.02632 -0.00757 -0.05053 -0.03509 19 1PY -0.08142 0.06163 0.03504 -0.13573 0.00528 20 1PZ -0.05927 0.06794 -0.05443 0.06008 0.03375 21 6 C 1S 0.22267 -0.32571 0.17614 -0.07240 -0.27404 22 1PX -0.05908 0.01479 -0.15984 -0.05482 -0.11658 23 1PY -0.08888 0.08000 -0.00111 0.02284 -0.02591 24 1PZ 0.00388 0.00120 -0.10514 0.16044 -0.10205 25 7 C 1S 0.04093 -0.13490 -0.18232 -0.35927 -0.30142 26 1PX -0.03465 0.07585 0.05065 0.09909 0.09128 27 1PY -0.00746 0.01701 0.05138 0.03614 -0.02268 28 1PZ 0.00994 -0.02302 -0.02732 -0.02403 -0.02803 29 8 C 1S 0.05279 -0.11034 -0.32610 -0.15156 0.31605 30 1PX -0.02877 0.03202 0.06469 -0.01057 -0.08161 31 1PY 0.03307 -0.05993 -0.10817 -0.05676 0.05427 32 1PZ 0.00518 -0.00542 -0.01444 0.01594 0.01913 33 9 H 1S 0.05920 -0.04574 -0.03102 0.16770 -0.03104 34 10 H 1S 0.04646 -0.06483 0.01627 0.11326 -0.11175 35 11 H 1S 0.05723 -0.10946 0.06966 -0.05335 -0.13524 36 12 H 1S 0.01300 -0.04653 -0.05222 -0.13494 -0.13522 37 13 H 1S 0.01854 -0.03359 -0.11814 -0.04119 0.13782 38 14 H 1S 0.08821 -0.03357 -0.09775 0.09589 0.10450 39 15 H 1S 0.01162 -0.04426 -0.08572 -0.14375 -0.09393 40 16 H 1S 0.01404 -0.03964 -0.12368 -0.08238 0.10199 41 17 S 1S 0.52273 0.27351 0.01950 -0.04696 0.11104 42 1PX -0.08349 -0.28345 0.07700 0.04394 0.16374 43 1PY 0.10775 0.00358 0.14174 -0.07038 0.05694 44 1PZ 0.16692 0.05737 -0.05577 0.06090 -0.00882 45 1D 0 -0.02316 -0.02162 -0.00836 0.01754 -0.00102 46 1D+1 -0.01770 -0.03895 -0.00027 0.01641 0.01566 47 1D-1 -0.00383 -0.00045 0.00074 -0.00051 -0.01258 48 1D+2 0.03956 0.04548 -0.02104 -0.00595 -0.02507 49 1D-2 0.00324 -0.01221 0.02174 -0.00748 0.01316 50 18 O 1S 0.30173 -0.20405 0.59887 -0.29489 0.33273 51 1PX 0.00405 -0.12759 0.06051 -0.04018 -0.06335 52 1PY -0.10053 -0.02789 -0.02211 0.01399 -0.10100 53 1PZ 0.11691 -0.09063 0.11233 -0.01402 -0.01494 54 19 O 1S 0.39414 0.49870 -0.10825 -0.10956 -0.21246 55 1PX 0.22874 0.20495 -0.02714 -0.02810 -0.02795 56 1PY -0.01123 -0.02732 0.02795 -0.00671 0.01512 57 1PZ -0.05396 -0.07614 0.00413 0.02951 0.01722 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78428 -0.71286 1 1 C 1S -0.12496 -0.10444 0.13879 0.22590 -0.20156 2 1PX -0.15759 0.24777 -0.08041 -0.08789 0.09508 3 1PY -0.01066 -0.03840 -0.12889 -0.22678 -0.13861 4 1PZ 0.05337 -0.05075 0.06765 0.05687 0.02936 5 2 C 1S 0.11742 -0.10165 0.10417 0.23465 0.22381 6 1PX 0.14675 0.18737 0.07827 0.05654 -0.16079 7 1PY -0.16512 -0.12672 0.14472 0.24233 -0.06169 8 1PZ -0.02592 -0.02684 -0.09046 -0.00995 0.07152 9 3 C 1S -0.27647 -0.22358 -0.27472 -0.11315 0.12884 10 1PX 0.08632 -0.05710 0.04168 0.16733 0.20621 11 1PY -0.04262 0.05868 0.09537 0.10484 -0.14102 12 1PZ -0.00690 0.11282 -0.21478 0.10657 -0.12247 13 4 C 1S -0.10869 0.31958 -0.17885 0.16366 -0.22791 14 1PX 0.03158 -0.02418 0.05197 0.03117 0.09241 15 1PY 0.16091 0.17512 0.23451 0.00450 0.12048 16 1PZ 0.02983 0.09916 -0.03033 0.06475 -0.08704 17 5 C 1S 0.24740 0.24696 0.21676 -0.10069 0.25162 18 1PX 0.04011 -0.11785 0.02910 -0.04024 0.01294 19 1PY 0.09004 -0.10017 0.04749 -0.15607 0.19328 20 1PZ -0.07408 0.19262 0.01270 0.11007 0.00821 21 6 C 1S 0.29276 -0.28849 -0.08221 -0.18971 -0.09898 22 1PX -0.07888 -0.10307 0.06628 0.00956 -0.18836 23 1PY 0.08124 0.01626 -0.10087 -0.16913 0.10954 24 1PZ 0.05298 0.04189 0.22019 -0.08922 0.13364 25 7 C 1S -0.31390 0.27805 -0.15255 -0.18020 0.19339 26 1PX 0.02443 0.06897 -0.06565 -0.11169 0.22108 27 1PY 0.00470 -0.03311 -0.06340 -0.10639 0.00400 28 1PZ -0.00507 -0.01059 0.03678 0.04611 -0.04615 29 8 C 1S 0.37976 0.24368 -0.05589 -0.21311 -0.22152 30 1PX -0.01245 0.06669 0.01653 -0.02793 -0.19158 31 1PY 0.01921 -0.01918 0.07800 0.16693 0.16844 32 1PZ 0.00498 -0.01474 -0.02987 0.00417 0.05561 33 9 H 1S -0.06127 0.17650 -0.14300 0.09853 -0.19452 34 10 H 1S 0.12954 0.13162 0.12287 -0.08545 0.21843 35 11 H 1S 0.14703 -0.13480 -0.11563 -0.16324 -0.03240 36 12 H 1S -0.13676 0.12215 -0.12069 -0.16557 0.14045 37 13 H 1S 0.16835 0.10817 -0.07562 -0.18203 -0.15614 38 14 H 1S -0.11356 -0.09668 -0.22224 -0.11525 0.07216 39 15 H 1S -0.13014 0.17306 -0.07904 -0.10097 0.18435 40 16 H 1S 0.16307 0.15454 -0.01645 -0.12142 -0.21810 41 17 S 1S -0.20610 -0.03162 0.33909 -0.31875 -0.13033 42 1PX 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1PY 1.14181 28 1PZ 1.01449 29 8 C 1S 1.12111 30 1PX 1.11304 31 1PY 1.07411 32 1PZ 1.07629 33 9 H 1S 0.84560 34 10 H 1S 0.83069 35 11 H 1S 0.85070 36 12 H 1S 0.84101 37 13 H 1S 0.83819 38 14 H 1S 0.81849 39 15 H 1S 0.84058 40 16 H 1S 0.83486 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09435 47 1D-1 0.02513 48 1D+2 0.08312 49 1D-2 0.11281 50 18 O 1S 1.87968 51 1PX 1.57565 52 1PY 1.55188 53 1PZ 1.56551 54 19 O 1S 1.88289 55 1PX 1.34885 56 1PY 1.68104 57 1PZ 1.74681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422853 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838373 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.320811 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845602 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830685 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838189 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818490 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834864 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812502 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572717 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659589 Mulliken charges: 1 1 C -0.047472 2 C 0.090297 3 C -0.422853 4 C -0.062026 5 C -0.269290 6 C 0.161627 7 C -0.320811 8 C -0.384548 9 H 0.154398 10 H 0.169315 11 H 0.149299 12 H 0.158993 13 H 0.161811 14 H 0.181510 15 H 0.159420 16 H 0.165136 17 S 1.187498 18 O -0.572717 19 O -0.659589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047472 2 C 0.090297 3 C -0.241343 4 C 0.092372 5 C -0.099975 6 C 0.310926 7 C -0.002398 8 C -0.057601 17 S 1.187498 18 O -0.572717 19 O -0.659589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6568 Y= -1.1135 Z= 0.5409 Tot= 3.8606 N-N= 3.512258440955D+02 E-N=-6.304214924405D+02 KE=-3.450286594153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174860 -0.998997 2 O -1.113978 -0.984396 3 O -1.041025 -0.953619 4 O -1.010469 -0.991909 5 O -0.992846 -0.953022 6 O -0.904347 -0.877161 7 O -0.867338 -0.847402 8 O -0.801759 -0.734012 9 O -0.784284 -0.744172 10 O -0.712863 -0.711324 11 O -0.646213 -0.615968 12 O -0.640479 -0.560228 13 O -0.612989 -0.600423 14 O -0.600740 -0.537651 15 O -0.560660 -0.515127 16 O -0.549657 -0.451256 17 O -0.531206 -0.498876 18 O -0.525226 -0.499910 19 O -0.509949 -0.482493 20 O -0.484395 -0.402276 21 O -0.477751 -0.417299 22 O -0.474134 -0.393953 23 O -0.455970 -0.424282 24 O -0.436571 -0.417067 25 O -0.410829 -0.334230 26 O -0.400256 -0.294443 27 O -0.386275 -0.372209 28 O -0.366342 -0.359595 29 O -0.324341 -0.278131 30 V -0.011770 -0.278035 31 V -0.002842 -0.160274 32 V 0.013847 -0.209475 33 V 0.030735 -0.194080 34 V 0.046154 -0.141424 35 V 0.055577 -0.241828 36 V 0.111782 -0.210052 37 V 0.114555 -0.160574 38 V 0.126667 -0.216723 39 V 0.130978 -0.218852 40 V 0.135334 -0.214671 41 V 0.146386 -0.230453 42 V 0.184449 -0.243460 43 V 0.188381 -0.243512 44 V 0.194557 -0.178975 45 V 0.198102 -0.200332 46 V 0.202619 -0.147618 47 V 0.204972 -0.166151 48 V 0.205802 -0.227440 49 V 0.208985 -0.166433 50 V 0.211254 -0.219064 51 V 0.213815 -0.220638 52 V 0.215884 -0.261249 53 V 0.217671 -0.247180 54 V 0.226254 -0.246514 55 V 0.226791 -0.129229 56 V 0.231195 -0.117546 57 V 0.265760 -0.035413 Total kinetic energy from orbitals=-3.450286594153D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-6.4204590654,-1.0438789776,0.004 2086126|C,-4.9363702467,-1.1001297623,-0.0207048632|C,-4.3000535783,0. 2109189665,0.3619926375|C,-4.9666989454,1.3563388142,-0.3273893975|C,- 6.3056230413,1.4057279298,-0.2327501274|C,-6.93281822,0.2865632941,0.5 594682255|C,-7.2413848262,-2.0100833023,-0.4070647556|C,-4.2186523757, -2.1836444713,-0.3296548394|H,-4.347591273,2.0926077827,-0.8266314335| H,-6.9391838977,2.1770014017,-0.6450249644|H,-8.0343596242,0.347019741 4,0.6628925987|H,-8.3193198881,-1.9312502202,-0.3709549728|H,-3.139162 5685,-2.2022013748,-0.3469792549|H,-3.200412939,0.2165126254,0.2570735 978|H,-6.8999923712,-2.9537365872,-0.8105587581|H,-4.659504879,-3.1338 244251,-0.5958694203|S,-4.7868240873,0.4075892235,2.1681143572|O,-6.46 58271197,0.3585323243,1.926775602|O,-4.3434288333,1.7328362872,2.57778 84958||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.678e-00 9|RMSF=8.615e-006|Dipole=-0.0465912,-1.1278809,-1.0162468|PG=C01 [X(C8 H8O2S1)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 8 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:09:18 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\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.4204590654,-1.0438789776,0.0042086126 C,0,-4.9363702467,-1.1001297623,-0.0207048632 C,0,-4.3000535783,0.2109189665,0.3619926375 C,0,-4.9666989454,1.3563388142,-0.3273893975 C,0,-6.3056230413,1.4057279298,-0.2327501274 C,0,-6.93281822,0.2865632941,0.5594682255 C,0,-7.2413848262,-2.0100833023,-0.4070647556 C,0,-4.2186523757,-2.1836444713,-0.3296548394 H,0,-4.347591273,2.0926077827,-0.8266314335 H,0,-6.9391838977,2.1770014017,-0.6450249644 H,0,-8.0343596242,0.3470197414,0.6628925987 H,0,-8.3193198881,-1.9312502202,-0.3709549728 H,0,-3.1391625685,-2.2022013748,-0.3469792549 H,0,-3.200412939,0.2165126254,0.2570735978 H,0,-6.8999923712,-2.9537365872,-0.8105587581 H,0,-4.659504879,-3.1338244251,-0.5958694203 S,0,-4.7868240873,0.4075892235,2.1681143572 O,0,-6.4658271197,0.3585323243,1.926775602 O,0,-4.3434288333,1.7328362872,2.5777884958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.53 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3329 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4939 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1046 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.8809 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0799 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.108 calculate D2E/DX2 analytically ! ! R14 R(6,18) 1.4466 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9381 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.6435 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4168 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.6279 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.8477 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.5204 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.1923 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 113.6211 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 103.0374 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 113.3606 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 104.3278 calculate D2E/DX2 analytically ! ! A12 A(14,3,17) 110.3835 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.1371 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.5899 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 125.2332 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.111 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 125.745 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.1207 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 108.3884 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 114.471 calculate D2E/DX2 analytically ! ! A21 A(1,6,18) 106.151 calculate D2E/DX2 analytically ! ! A22 A(5,6,11) 114.9652 calculate D2E/DX2 analytically ! ! A23 A(5,6,18) 108.9892 calculate D2E/DX2 analytically ! ! A24 A(1,7,12) 123.4196 calculate D2E/DX2 analytically ! ! A25 A(1,7,15) 123.5835 calculate D2E/DX2 analytically ! ! A26 A(12,7,15) 112.9969 calculate D2E/DX2 analytically ! ! A27 A(2,8,13) 123.6944 calculate D2E/DX2 analytically ! ! A28 A(2,8,16) 123.4286 calculate D2E/DX2 analytically ! ! A29 A(13,8,16) 112.8756 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 96.6885 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 106.6482 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.5656 calculate D2E/DX2 analytically ! ! A33 A(6,18,17) 117.0809 calculate D2E/DX2 analytically ! ! A34 L(11,6,18,1,-1) 220.622 calculate D2E/DX2 analytically ! ! A35 L(11,6,18,1,-2) 246.7426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.2235 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 173.0587 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.3273 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -7.3905 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 54.2585 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -175.952 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -62.6946 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -125.3091 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) 4.4804 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 117.7378 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.8932 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -0.0641 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -0.6004 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 179.4423 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -45.2147 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -174.5405 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 66.0219 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 135.4839 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 6.1582 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) -113.2795 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,13) 179.6631 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) 0.113 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,13) -1.1227 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 179.3272 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 50.684 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,9) -131.4899 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,5) -179.8524 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,9) -2.0263 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) -59.7265 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,9) 118.0995 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,18) -58.5116 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,19) -173.4311 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,18) 57.7276 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,19) -57.1919 calculate D2E/DX2 analytically ! ! D35 D(14,3,17,18) 179.8336 calculate D2E/DX2 analytically ! ! D36 D(14,3,17,19) 64.9141 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -0.0953 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 178.1266 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,6) -177.7582 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,10) 0.4636 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3188 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,11) 178.1662 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,18) 62.7941 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,1) 129.3332 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,11) -0.1819 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,18) -115.5539 calculate D2E/DX2 analytically ! ! D47 D(1,6,18,17) 63.5287 calculate D2E/DX2 analytically ! ! D48 D(5,6,18,17) -53.0212 calculate D2E/DX2 analytically ! ! D49 D(3,17,18,6) -3.8851 calculate D2E/DX2 analytically ! ! D50 D(19,17,18,6) 107.0015 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 -6.420459 -1.043879 0.004209 2 6 0 -4.936370 -1.100130 -0.020705 3 6 0 -4.300054 0.210919 0.361993 4 6 0 -4.966699 1.356339 -0.327389 5 6 0 -6.305623 1.405728 -0.232750 6 6 0 -6.932818 0.286563 0.559468 7 6 0 -7.241385 -2.010083 -0.407065 8 6 0 -4.218652 -2.183644 -0.329655 9 1 0 -4.347591 2.092608 -0.826631 10 1 0 -6.939184 2.177001 -0.645025 11 1 0 -8.034360 0.347020 0.662893 12 1 0 -8.319320 -1.931250 -0.370955 13 1 0 -3.139163 -2.202201 -0.346979 14 1 0 -3.200413 0.216513 0.257074 15 1 0 -6.899992 -2.953737 -0.810559 16 1 0 -4.659505 -3.133824 -0.595869 17 16 0 -4.786824 0.407589 2.168114 18 8 0 -6.465827 0.358532 1.926776 19 8 0 -4.343429 1.732836 2.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485363 0.000000 3 C 2.489708 1.506720 0.000000 4 C 2.825672 2.475725 1.493871 0.000000 5 C 2.463719 2.863414 2.409065 1.343173 0.000000 6 C 1.530001 2.499064 2.641244 2.407605 1.507817 7 C 1.332897 2.508063 3.765067 4.063661 3.545956 8 C 2.501696 1.335879 2.493780 3.618157 4.153123 9 H 3.850276 3.345109 2.226172 1.083803 2.158330 10 H 3.326357 3.891096 3.441595 2.159879 1.079923 11 H 2.230054 3.486988 3.748881 3.377858 2.216206 12 H 2.129283 3.501112 4.613090 4.695765 3.899936 13 H 3.497421 2.133301 2.770101 4.000435 4.801737 14 H 3.467164 2.196419 1.104649 2.181872 3.361025 15 H 2.131045 2.813457 4.260235 4.748455 4.437575 16 H 2.798022 2.131521 3.497715 4.508660 4.842427 17 S 3.075388 2.662050 1.880878 2.675821 3.011176 18 O 2.380143 2.873954 2.675988 2.885180 2.405376 19 O 4.318277 3.889659 2.688469 2.995042 3.443303 6 7 8 9 10 6 C 0.000000 7 C 2.510774 0.000000 8 C 3.776131 3.028701 0.000000 9 H 3.444774 5.038070 4.306965 0.000000 10 H 2.241562 4.204715 5.149367 2.599318 0.000000 11 H 1.108037 2.707315 4.684980 4.342582 2.501778 12 H 2.776107 1.081417 4.108635 5.672187 4.342536 13 H 4.626815 4.107158 1.079788 4.487288 5.805722 14 H 3.745290 4.661358 2.672418 2.451564 4.316909 15 H 3.518181 1.081590 2.830882 5.655139 5.133557 16 H 4.266358 2.822153 1.080770 5.240814 5.779639 17 S 2.684712 4.301344 3.643647 3.464205 3.959448 18 O 1.446648 3.414475 4.074793 3.882678 3.185130 19 O 3.587514 5.596154 4.879305 3.423380 4.161941 11 12 13 14 15 11 H 0.000000 12 H 2.518046 0.000000 13 H 5.610822 5.187294 0.000000 14 H 4.852707 5.586637 2.493754 0.000000 15 H 3.788514 1.803669 3.863101 4.987706 0.000000 16 H 5.009032 3.858888 1.800363 3.752495 2.257943 17 S 3.579923 4.939187 3.981393 2.491041 4.963515 18 O 2.014405 3.736055 4.774308 3.670287 4.318868 19 O 4.382954 6.158598 5.048668 2.998573 6.323044 16 17 18 19 16 H 0.000000 17 S 4.494155 0.000000 18 O 4.671519 1.696969 0.000000 19 O 5.818625 1.456266 2.610958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526359 0.428327 -0.185854 2 6 0 1.070729 -0.939894 0.170064 3 6 0 -0.334487 -0.959950 0.713360 4 6 0 -0.541184 0.127485 1.716560 5 6 0 -0.171392 1.361474 1.336246 6 6 0 0.401728 1.457409 -0.055100 7 6 0 2.758969 0.761627 -0.568213 8 6 0 1.799172 -2.049790 0.021489 9 1 0 -1.002242 -0.122622 2.664981 10 1 0 -0.277340 2.261110 1.924176 11 1 0 0.676442 2.481080 -0.378172 12 1 0 3.051496 1.771536 -0.821146 13 1 0 1.450890 -3.035527 0.291611 14 1 0 -0.656123 -1.953922 1.072275 15 1 0 3.569891 0.051638 -0.658547 16 1 0 2.804070 -2.053631 -0.376291 17 16 0 -1.368906 -0.431318 -0.765905 18 8 0 -0.612895 1.068203 -1.010007 19 8 0 -2.733849 -0.270540 -0.284457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650634 0.9800847 0.8638823 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.884401038690 0.809420736207 -0.351212471624 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 2.023385463757 -1.776142015899 0.321374871466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.632088535803 -1.814043138338 1.348054379163 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 -1.022690189398 0.240911334230 3.243828704439 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 -0.323884843243 2.572812403020 2.525138779947 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 0.759156096616 2.754103981556 -0.104123236466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.213696619697 1.439266598512 -1.073767746311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.399942650961 -3.873542127684 0.040608849792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.893962751751 -0.231722279399 5.036083604553 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -0.524096495788 4.272879389748 3.636165346802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 1.278290654341 4.688561179674 -0.714640930868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 5.766491184275 3.347717944866 -1.551740873254 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 2.741784182551 -5.736314104984 0.551064654108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.239893014805 -3.692376609249 2.026305659652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.746115566462 0.097581867359 -1.244474211873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.298924264590 -3.880799782459 -0.711086011363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.586857556297 -0.815073056657 -1.447351561277 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.158203785325 2.018611372877 -1.908636861767 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.166226526772 -0.511247038961 -0.537546268203 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2258440955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq.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) = -0.340880935789E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03074 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.15919 -0.29676 -0.21373 -0.32527 -0.26876 2 1PX -0.07401 0.06129 -0.08514 -0.13129 -0.07636 3 1PY -0.00923 -0.00194 0.11434 -0.01275 -0.17314 4 1PZ 0.01950 -0.01738 -0.01837 0.06992 0.02000 5 2 C 1S 0.18037 -0.25091 -0.39761 -0.11010 0.27669 6 1PX -0.06385 0.00894 -0.05187 -0.14815 -0.02920 7 1PY 0.04676 -0.06065 0.05814 -0.01216 -0.18085 8 1PZ 0.00784 0.00087 0.00248 0.08058 0.01136 9 3 C 1S 0.28227 -0.14391 -0.20808 0.25204 0.20632 10 1PX -0.01907 -0.09728 -0.08572 -0.03622 0.06455 11 1PY 0.08807 -0.05445 0.02951 0.08455 -0.06843 12 1PZ -0.04887 -0.01656 0.00574 0.09618 -0.06264 13 4 C 1S 0.21971 -0.17921 -0.07491 0.44144 -0.09931 14 1PX 0.02100 -0.05278 -0.02045 0.02672 -0.01939 15 1PY 0.00466 -0.03895 0.05328 0.04914 -0.12495 16 1PZ -0.10011 0.05909 0.01428 -0.05545 -0.00806 17 5 C 1S 0.19178 -0.22668 0.03529 0.32554 -0.27040 18 1PX -0.00322 -0.02632 -0.00757 -0.05053 -0.03509 19 1PY -0.08142 0.06163 0.03504 -0.13573 0.00528 20 1PZ -0.05927 0.06794 -0.05443 0.06008 0.03375 21 6 C 1S 0.22267 -0.32571 0.17614 -0.07240 -0.27404 22 1PX -0.05908 0.01479 -0.15984 -0.05482 -0.11658 23 1PY -0.08888 0.08000 -0.00111 0.02284 -0.02591 24 1PZ 0.00388 0.00120 -0.10514 0.16044 -0.10205 25 7 C 1S 0.04093 -0.13490 -0.18232 -0.35927 -0.30142 26 1PX -0.03465 0.07585 0.05065 0.09909 0.09128 27 1PY -0.00746 0.01701 0.05138 0.03614 -0.02268 28 1PZ 0.00994 -0.02302 -0.02732 -0.02403 -0.02803 29 8 C 1S 0.05279 -0.11034 -0.32610 -0.15156 0.31605 30 1PX -0.02877 0.03202 0.06469 -0.01057 -0.08161 31 1PY 0.03307 -0.05993 -0.10817 -0.05676 0.05427 32 1PZ 0.00518 -0.00542 -0.01444 0.01594 0.01913 33 9 H 1S 0.05920 -0.04574 -0.03102 0.16770 -0.03104 34 10 H 1S 0.04646 -0.06483 0.01627 0.11326 -0.11175 35 11 H 1S 0.05723 -0.10946 0.06966 -0.05335 -0.13524 36 12 H 1S 0.01300 -0.04653 -0.05222 -0.13494 -0.13522 37 13 H 1S 0.01854 -0.03359 -0.11814 -0.04119 0.13782 38 14 H 1S 0.08821 -0.03357 -0.09775 0.09589 0.10450 39 15 H 1S 0.01162 -0.04426 -0.08572 -0.14375 -0.09393 40 16 H 1S 0.01404 -0.03964 -0.12368 -0.08238 0.10199 41 17 S 1S 0.52273 0.27351 0.01950 -0.04696 0.11104 42 1PX -0.08349 -0.28345 0.07700 0.04394 0.16374 43 1PY 0.10775 0.00358 0.14174 -0.07038 0.05694 44 1PZ 0.16692 0.05737 -0.05577 0.06090 -0.00882 45 1D 0 -0.02316 -0.02162 -0.00836 0.01754 -0.00102 46 1D+1 -0.01770 -0.03895 -0.00027 0.01641 0.01566 47 1D-1 -0.00383 -0.00045 0.00074 -0.00051 -0.01258 48 1D+2 0.03956 0.04548 -0.02104 -0.00595 -0.02507 49 1D-2 0.00324 -0.01221 0.02174 -0.00748 0.01316 50 18 O 1S 0.30173 -0.20405 0.59887 -0.29489 0.33273 51 1PX 0.00405 -0.12759 0.06051 -0.04018 -0.06335 52 1PY -0.10053 -0.02789 -0.02211 0.01399 -0.10100 53 1PZ 0.11691 -0.09063 0.11233 -0.01402 -0.01494 54 19 O 1S 0.39414 0.49870 -0.10825 -0.10956 -0.21246 55 1PX 0.22874 0.20495 -0.02714 -0.02810 -0.02795 56 1PY -0.01123 -0.02732 0.02795 -0.00671 0.01512 57 1PZ -0.05396 -0.07614 0.00413 0.02951 0.01722 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78428 -0.71286 1 1 C 1S -0.12496 -0.10444 0.13879 0.22590 -0.20156 2 1PX -0.15759 0.24777 -0.08041 -0.08789 0.09508 3 1PY -0.01066 -0.03840 -0.12889 -0.22678 -0.13861 4 1PZ 0.05337 -0.05075 0.06765 0.05687 0.02936 5 2 C 1S 0.11742 -0.10165 0.10417 0.23465 0.22381 6 1PX 0.14675 0.18737 0.07827 0.05654 -0.16079 7 1PY -0.16512 -0.12672 0.14472 0.24233 -0.06169 8 1PZ -0.02592 -0.02684 -0.09046 -0.00995 0.07152 9 3 C 1S -0.27647 -0.22358 -0.27472 -0.11315 0.12884 10 1PX 0.08632 -0.05710 0.04168 0.16733 0.20621 11 1PY -0.04262 0.05868 0.09537 0.10484 -0.14102 12 1PZ -0.00690 0.11282 -0.21478 0.10657 -0.12247 13 4 C 1S -0.10869 0.31958 -0.17885 0.16366 -0.22791 14 1PX 0.03158 -0.02418 0.05197 0.03117 0.09241 15 1PY 0.16091 0.17512 0.23451 0.00450 0.12048 16 1PZ 0.02983 0.09916 -0.03033 0.06475 -0.08704 17 5 C 1S 0.24740 0.24696 0.21676 -0.10069 0.25162 18 1PX 0.04011 -0.11785 0.02910 -0.04024 0.01294 19 1PY 0.09004 -0.10017 0.04749 -0.15607 0.19328 20 1PZ -0.07408 0.19262 0.01270 0.11007 0.00821 21 6 C 1S 0.29276 -0.28849 -0.08221 -0.18971 -0.09898 22 1PX -0.07888 -0.10307 0.06628 0.00956 -0.18836 23 1PY 0.08124 0.01626 -0.10087 -0.16913 0.10954 24 1PZ 0.05298 0.04189 0.22019 -0.08922 0.13364 25 7 C 1S -0.31390 0.27805 -0.15255 -0.18020 0.19339 26 1PX 0.02443 0.06897 -0.06565 -0.11169 0.22108 27 1PY 0.00470 -0.03311 -0.06340 -0.10639 0.00400 28 1PZ -0.00507 -0.01059 0.03678 0.04611 -0.04615 29 8 C 1S 0.37976 0.24368 -0.05589 -0.21311 -0.22152 30 1PX -0.01245 0.06669 0.01653 -0.02793 -0.19158 31 1PY 0.01921 -0.01918 0.07800 0.16693 0.16844 32 1PZ 0.00498 -0.01474 -0.02987 0.00417 0.05561 33 9 H 1S -0.06127 0.17650 -0.14300 0.09853 -0.19452 34 10 H 1S 0.12954 0.13162 0.12287 -0.08545 0.21843 35 11 H 1S 0.14703 -0.13480 -0.11563 -0.16324 -0.03240 36 12 H 1S -0.13676 0.12215 -0.12069 -0.16557 0.14045 37 13 H 1S 0.16835 0.10817 -0.07562 -0.18203 -0.15614 38 14 H 1S -0.11356 -0.09668 -0.22224 -0.11525 0.07216 39 15 H 1S -0.13014 0.17306 -0.07904 -0.10097 0.18435 40 16 H 1S 0.16307 0.15454 -0.01645 -0.12142 -0.21810 41 17 S 1S -0.20610 -0.03162 0.33909 -0.31875 -0.13033 42 1PX -0.16885 -0.03473 0.10894 -0.10086 -0.00107 43 1PY -0.01823 0.13259 0.11657 0.06657 -0.01452 44 1PZ -0.03879 -0.08167 -0.07737 -0.07576 -0.00499 45 1D 0 -0.01038 -0.01008 -0.01472 -0.01360 -0.00691 46 1D+1 -0.02123 -0.01482 0.00219 -0.01820 0.00638 47 1D-1 0.01633 -0.00044 -0.00564 0.00819 -0.00364 48 1D+2 0.02559 -0.01899 -0.02350 0.01423 0.00062 49 1D-2 -0.01059 0.01612 0.02071 0.00410 -0.00955 50 18 O 1S -0.02161 0.25519 -0.15799 0.17987 0.10762 51 1PX 0.11509 -0.15457 -0.21125 0.02749 -0.07182 52 1PY 0.16591 -0.06508 -0.29356 0.04049 0.08598 53 1PZ 0.07867 -0.06872 -0.03673 -0.06880 -0.00420 54 19 O 1S 0.27958 0.00278 -0.28144 0.32045 0.14407 55 1PX -0.01297 -0.00864 0.08989 -0.11366 -0.08419 56 1PY -0.00529 0.03294 0.03133 0.02774 0.00525 57 1PZ -0.02135 -0.01559 -0.04909 0.00225 0.01446 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60074 -0.56066 1 1 C 1S -0.14623 -0.03712 -0.15428 0.07458 -0.02419 2 1PX -0.08623 0.07306 -0.19189 -0.06741 -0.32711 3 1PY 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36 12 H 1S 0.84101 37 13 H 1S 0.00000 0.83819 38 14 H 1S 0.00000 0.00000 0.81849 39 15 H 1S 0.00000 0.00000 0.00000 0.84058 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83486 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85309 42 1PX 0.00000 0.73960 43 1PY 0.00000 0.00000 0.81735 44 1PZ 0.00000 0.00000 0.00000 1.03851 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04855 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09435 47 1D-1 0.00000 0.02513 48 1D+2 0.00000 0.00000 0.08312 49 1D-2 0.00000 0.00000 0.00000 0.11281 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87968 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57565 52 1PY 0.00000 1.55188 53 1PZ 0.00000 0.00000 1.56551 54 19 O 1S 0.00000 0.00000 0.00000 1.88289 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34885 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68104 57 1PZ 0.00000 1.74681 Gross orbital populations: 1 1 1 C 1S 1.11193 2 1PX 0.97880 3 1PY 0.97447 4 1PZ 0.98227 5 2 C 1S 1.08865 6 1PX 0.92468 7 1PY 0.94866 8 1PZ 0.94771 9 3 C 1S 1.13461 10 1PX 1.06556 11 1PY 1.11640 12 1PZ 1.10628 13 4 C 1S 1.11027 14 1PX 0.97527 15 1PY 0.95439 16 1PZ 1.02209 17 5 C 1S 1.12567 18 1PX 1.05461 19 1PY 1.05704 20 1PZ 1.03197 21 6 C 1S 1.09977 22 1PX 0.84776 23 1PY 1.01798 24 1PZ 0.87286 25 7 C 1S 1.12099 26 1PX 1.04352 27 1PY 1.14181 28 1PZ 1.01449 29 8 C 1S 1.12111 30 1PX 1.11304 31 1PY 1.07411 32 1PZ 1.07629 33 9 H 1S 0.84560 34 10 H 1S 0.83069 35 11 H 1S 0.85070 36 12 H 1S 0.84101 37 13 H 1S 0.83819 38 14 H 1S 0.81849 39 15 H 1S 0.84058 40 16 H 1S 0.83486 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09435 47 1D-1 0.02513 48 1D+2 0.08312 49 1D-2 0.11281 50 18 O 1S 1.87968 51 1PX 1.57565 52 1PY 1.55188 53 1PZ 1.56551 54 19 O 1S 1.88289 55 1PX 1.34885 56 1PY 1.68104 57 1PZ 1.74681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422853 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838373 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.320811 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845602 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830685 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838189 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818490 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834864 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812502 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572717 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659589 Mulliken charges: 1 1 C -0.047472 2 C 0.090297 3 C -0.422853 4 C -0.062026 5 C -0.269290 6 C 0.161627 7 C -0.320811 8 C -0.384548 9 H 0.154398 10 H 0.169315 11 H 0.149299 12 H 0.158993 13 H 0.161811 14 H 0.181510 15 H 0.159421 16 H 0.165136 17 S 1.187498 18 O -0.572717 19 O -0.659589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047472 2 C 0.090297 3 C -0.241343 4 C 0.092372 5 C -0.099975 6 C 0.310926 7 C -0.002398 8 C -0.057601 17 S 1.187498 18 O -0.572717 19 O -0.659589 APT charges: 1 1 C -0.057854 2 C 0.227684 3 C -0.587362 4 C 0.005146 5 C -0.387682 6 C 0.368119 7 C -0.411186 8 C -0.514752 9 H 0.172483 10 H 0.204250 11 H 0.105469 12 H 0.206536 13 H 0.210549 14 H 0.174035 15 H 0.174680 16 H 0.186279 17 S 1.476283 18 O -0.777544 19 O -0.775120 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057854 2 C 0.227684 3 C -0.413327 4 C 0.177629 5 C -0.183432 6 C 0.473589 7 C -0.029970 8 C -0.117925 17 S 1.476283 18 O -0.777544 19 O -0.775120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6568 Y= -1.1135 Z= 0.5409 Tot= 3.8606 N-N= 3.512258440955D+02 E-N=-6.304214924284D+02 KE=-3.450286594230D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174860 -0.998997 2 O -1.113978 -0.984396 3 O -1.041025 -0.953619 4 O -1.010469 -0.991909 5 O -0.992846 -0.953022 6 O -0.904347 -0.877161 7 O -0.867338 -0.847402 8 O -0.801759 -0.734012 9 O -0.784284 -0.744172 10 O -0.712863 -0.711324 11 O -0.646213 -0.615968 12 O -0.640479 -0.560228 13 O -0.612989 -0.600423 14 O -0.600740 -0.537651 15 O -0.560660 -0.515127 16 O -0.549657 -0.451256 17 O -0.531206 -0.498876 18 O -0.525226 -0.499910 19 O -0.509949 -0.482493 20 O -0.484395 -0.402276 21 O -0.477751 -0.417299 22 O -0.474134 -0.393953 23 O -0.455970 -0.424282 24 O -0.436571 -0.417067 25 O -0.410829 -0.334230 26 O -0.400256 -0.294443 27 O -0.386275 -0.372209 28 O -0.366342 -0.359595 29 O -0.324341 -0.278131 30 V -0.011770 -0.278035 31 V -0.002842 -0.160274 32 V 0.013847 -0.209475 33 V 0.030735 -0.194080 34 V 0.046154 -0.141424 35 V 0.055577 -0.241828 36 V 0.111782 -0.210052 37 V 0.114555 -0.160574 38 V 0.126667 -0.216723 39 V 0.130978 -0.218852 40 V 0.135334 -0.214671 41 V 0.146386 -0.230453 42 V 0.184449 -0.243460 43 V 0.188381 -0.243512 44 V 0.194557 -0.178975 45 V 0.198102 -0.200332 46 V 0.202619 -0.147618 47 V 0.204972 -0.166151 48 V 0.205802 -0.227440 49 V 0.208985 -0.166433 50 V 0.211254 -0.219064 51 V 0.213815 -0.220638 52 V 0.215884 -0.261249 53 V 0.217671 -0.247180 54 V 0.226254 -0.246514 55 V 0.226791 -0.129229 56 V 0.231195 -0.117546 57 V 0.265760 -0.035413 Total kinetic energy from orbitals=-3.450286594230D+01 Exact polarizability: 118.133 7.060 107.598 -5.890 -8.028 57.164 Approx polarizability: 88.051 8.803 85.177 -7.795 -8.354 44.202 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 --- -0.6243 -0.3691 -0.1891 0.6259 0.7478 1.0277 Low frequencies --- 61.5076 114.7213 173.0995 Diagonal vibrational polarizability: 21.1046702 26.0354664 22.2852160 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 -- 61.5076 114.7213 173.0995 Red. masses -- 3.9453 6.6741 5.4260 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4181 5.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.02 0.00 -0.01 0.01 -0.03 -0.10 2 6 -0.01 0.01 -0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.09 3 6 0.02 0.02 0.03 0.02 -0.11 -0.15 -0.02 0.03 -0.12 4 6 0.03 0.07 -0.02 -0.03 -0.16 -0.10 0.13 0.01 -0.06 5 6 -0.02 0.06 -0.09 -0.09 -0.13 -0.07 0.20 0.00 -0.03 6 6 -0.01 -0.01 -0.09 -0.03 -0.06 -0.05 0.03 0.00 -0.10 7 6 0.10 0.06 0.30 0.02 0.08 0.06 0.10 -0.02 0.21 8 6 -0.09 -0.01 -0.26 0.22 0.05 0.19 0.06 -0.01 0.18 9 1 0.04 0.11 0.00 -0.03 -0.21 -0.12 0.20 -0.01 -0.03 10 1 -0.04 0.09 -0.14 -0.15 -0.15 -0.05 0.35 -0.03 0.03 11 1 -0.03 -0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 -0.12 12 1 0.13 0.07 0.38 -0.03 0.10 0.09 0.17 -0.02 0.30 13 1 -0.11 -0.03 -0.34 0.28 0.03 0.22 0.06 0.02 0.28 14 1 0.06 0.03 0.10 0.04 -0.14 -0.22 -0.06 0.03 -0.14 15 1 0.13 0.08 0.45 0.06 0.12 0.08 0.12 -0.03 0.37 16 1 -0.13 -0.02 -0.36 0.28 0.13 0.36 0.11 -0.03 0.30 17 16 -0.03 -0.05 0.04 -0.11 0.03 -0.02 -0.10 0.08 -0.04 18 8 0.02 -0.10 -0.09 0.06 -0.10 -0.13 -0.15 0.12 0.05 19 8 0.00 0.02 0.10 0.01 0.31 0.26 -0.10 -0.25 0.05 4 5 6 A A A Frequencies -- 217.0984 288.5386 300.4065 Red. masses -- 6.8237 8.0451 3.0536 Frc consts -- 0.1895 0.3946 0.1624 IR Inten -- 19.7674 10.7106 2.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.07 0.18 0.08 0.10 0.04 0.01 0.02 2 6 0.01 0.01 0.04 0.02 0.11 0.03 0.00 0.02 -0.01 3 6 0.00 0.02 -0.06 -0.03 0.04 -0.03 -0.03 0.03 -0.04 4 6 -0.23 0.03 -0.11 -0.08 0.02 -0.02 0.06 -0.02 0.03 5 6 -0.18 0.04 -0.05 0.07 0.00 0.06 0.08 -0.02 0.05 6 6 0.07 0.04 0.06 0.14 -0.01 0.09 0.01 -0.01 0.03 7 6 0.03 -0.10 -0.08 0.16 -0.06 -0.11 -0.04 0.25 -0.04 8 6 -0.06 -0.03 -0.05 0.12 0.19 -0.07 -0.19 -0.11 0.08 9 1 -0.47 0.04 -0.23 -0.22 0.03 -0.08 0.15 -0.06 0.07 10 1 -0.36 0.04 -0.10 0.13 -0.01 0.10 0.20 -0.04 0.10 11 1 0.13 0.03 0.10 0.01 0.00 0.02 -0.04 0.00 0.03 12 1 0.09 -0.13 -0.13 0.23 -0.10 -0.16 -0.27 0.33 0.01 13 1 -0.13 -0.03 -0.12 0.20 0.11 -0.26 -0.41 -0.03 0.10 14 1 -0.05 0.02 -0.10 0.08 0.01 -0.03 -0.05 0.03 -0.06 15 1 -0.04 -0.17 -0.15 0.06 -0.16 -0.22 0.09 0.42 -0.16 16 1 -0.06 -0.07 -0.04 0.15 0.35 0.01 -0.16 -0.34 0.16 17 16 0.03 0.13 -0.05 -0.20 0.03 0.06 -0.02 0.01 -0.03 18 8 0.13 0.05 -0.05 0.23 -0.23 0.03 0.12 -0.09 -0.07 19 8 0.11 -0.29 0.34 -0.29 -0.11 -0.15 -0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 349.0515 362.3134 394.3693 Red. masses -- 3.9293 4.6299 2.7056 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4858 12.1449 5.3215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 2 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 3 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 4 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 5 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 6 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 7 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 8 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 9 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 10 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 11 1 -0.09 0.05 0.06 -0.20 0.10 0.00 0.09 -0.08 -0.08 12 1 0.03 -0.17 -0.01 0.29 -0.20 -0.01 -0.37 0.13 -0.05 13 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 14 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 15 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 16 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 17 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 18 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 19 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.6914 470.3746 529.7426 Red. masses -- 3.3169 3.8512 3.1608 Frc consts -- 0.3882 0.5020 0.5226 IR Inten -- 15.1787 4.3001 20.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 2 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 3 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 4 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 5 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 6 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 7 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 8 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 9 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 10 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 11 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 12 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 13 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 14 1 -0.02 0.04 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 15 1 0.06 -0.01 0.21 -0.18 -0.08 -0.47 0.15 0.06 0.02 16 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 17 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 18 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 19 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9985 609.6025 615.4126 Red. masses -- 2.6948 2.2198 1.5992 Frc consts -- 0.4979 0.4860 0.3569 IR Inten -- 8.0535 10.6798 7.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.01 0.04 -0.02 -0.01 0.03 0.02 0.10 2 6 0.16 -0.02 0.03 0.05 -0.02 -0.03 0.01 0.02 0.10 3 6 0.15 0.02 -0.01 0.03 0.12 0.01 -0.01 -0.06 0.01 4 6 -0.06 0.02 -0.07 -0.09 0.03 0.12 0.02 -0.02 -0.04 5 6 0.07 0.03 0.10 0.00 -0.02 0.07 0.03 -0.03 -0.06 6 6 -0.11 0.07 0.03 -0.07 -0.09 0.00 0.03 0.04 -0.03 7 6 -0.08 -0.05 0.03 0.04 -0.01 -0.01 0.00 0.01 -0.01 8 6 0.05 -0.11 -0.01 0.05 -0.04 -0.01 -0.02 0.01 0.00 9 1 -0.27 -0.02 -0.17 -0.12 -0.02 0.08 0.09 0.02 0.00 10 1 0.32 -0.04 0.26 0.22 0.02 0.06 0.06 -0.05 -0.01 11 1 -0.19 0.08 0.00 0.00 -0.07 0.11 0.07 0.03 -0.02 12 1 0.08 -0.13 -0.07 0.15 0.06 0.38 0.11 0.10 0.48 13 1 0.00 -0.01 0.34 -0.14 -0.09 -0.45 0.11 0.05 0.29 14 1 0.17 0.01 -0.02 0.05 0.10 0.01 -0.02 -0.06 0.00 15 1 -0.18 -0.19 0.17 -0.05 -0.07 -0.40 -0.15 -0.08 -0.60 16 1 -0.10 -0.37 -0.36 0.23 0.00 0.44 -0.17 -0.03 -0.39 17 16 -0.01 0.04 0.01 -0.01 -0.03 0.01 -0.02 -0.04 0.00 18 8 0.00 -0.06 -0.08 -0.03 0.10 -0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.5079 699.5528 752.7985 Red. masses -- 2.6824 3.4271 4.6445 Frc consts -- 0.6263 0.9881 1.5508 IR Inten -- 58.3588 41.8938 4.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.09 0.03 -0.11 0.11 0.07 0.35 2 6 0.00 0.02 0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 3 6 0.04 -0.06 0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 4 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 0.05 5 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 6 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 7 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 8 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 9 1 -0.11 0.09 -0.04 -0.31 0.21 -0.08 -0.31 0.19 -0.05 10 1 0.02 -0.02 -0.07 -0.27 -0.02 -0.08 0.09 0.00 -0.06 11 1 -0.20 -0.04 -0.24 0.10 0.14 0.12 -0.05 -0.05 -0.11 12 1 0.17 0.06 0.47 0.03 -0.01 0.05 -0.09 -0.07 -0.45 13 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 0.10 0.07 0.41 14 1 0.02 -0.06 0.02 0.25 -0.12 0.34 0.19 -0.05 0.26 15 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 16 1 0.10 0.02 0.32 0.12 -0.04 0.37 0.03 -0.07 0.06 17 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 18 8 -0.12 -0.20 0.08 0.09 0.09 0.00 -0.08 0.03 -0.07 19 8 0.05 0.01 -0.02 -0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6561 841.1104 860.3233 Red. masses -- 2.2645 3.9848 1.9122 Frc consts -- 0.8964 1.6610 0.8339 IR Inten -- 11.3729 4.8994 7.3467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 2 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 3 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 4 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 5 6 0.11 -0.07 -0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 6 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 7 6 -0.12 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 8 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 9 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 10 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 11 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 12 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 13 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 14 1 0.07 0.07 -0.23 0.04 -0.11 0.09 0.34 -0.06 0.12 15 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 16 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 17 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1244 947.7940 965.3719 Red. masses -- 1.7854 1.5817 1.5880 Frc consts -- 0.9101 0.8371 0.8719 IR Inten -- 7.6501 4.3826 1.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 3 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 4 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 5 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 6 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 7 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 8 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 9 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 10 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 11 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 12 1 -0.54 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 13 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 14 1 0.13 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 15 1 0.42 0.40 -0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 16 1 -0.03 0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1768 1030.3221 1041.7971 Red. masses -- 3.5256 1.3595 1.3570 Frc consts -- 2.1917 0.8503 0.8677 IR Inten -- 105.2597 35.0954 108.4751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 2 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 3 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 6 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 7 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 8 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.04 9 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 10 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 11 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.06 0.03 0.11 12 1 0.18 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 13 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.19 14 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 15 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.10 -0.63 16 1 -0.01 -0.11 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4655 1076.8142 1086.2850 Red. masses -- 1.7449 4.2270 1.6124 Frc consts -- 1.1759 2.8878 1.1210 IR Inten -- 36.3212 179.8694 54.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 2 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 3 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 4 6 0.05 0.00 -0.09 -0.03 0.04 0.02 0.02 -0.03 -0.01 5 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 6 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 7 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 8 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 9 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 10 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 11 1 -0.24 0.19 0.70 -0.15 0.01 0.05 0.00 -0.06 -0.26 12 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 13 1 0.02 0.01 0.06 0.10 -0.08 -0.10 -0.05 0.05 0.08 14 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 15 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 16 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 17 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 18 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 19 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.4064 1146.6235 1192.4725 Red. masses -- 1.7664 1.1693 1.2258 Frc consts -- 1.2948 0.9058 1.0270 IR Inten -- 89.0404 2.0008 3.3028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 2 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 3 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 4 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 6 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 8 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 9 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 10 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 -0.01 0.06 -0.09 11 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 12 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 13 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 14 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 16 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3239 1230.0684 1262.9593 Red. masses -- 1.9579 2.0932 1.8210 Frc consts -- 1.6565 1.8660 1.7114 IR Inten -- 21.0588 8.1481 42.6287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 2 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 3 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 4 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 5 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 6 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 7 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 8 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 9 1 0.01 0.03 0.01 0.00 -0.05 -0.02 -0.02 -0.53 -0.22 10 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 11 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 12 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 13 1 0.21 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 14 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 15 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 -0.29 0.04 17 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 19 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3045 1313.6492 1330.6889 Red. masses -- 2.1605 2.4600 1.2074 Frc consts -- 2.1888 2.5012 1.2597 IR Inten -- 13.9474 7.3653 18.7040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.08 0.17 -0.01 0.03 0.01 -0.01 2 6 -0.10 -0.06 0.04 -0.15 -0.10 0.07 -0.07 0.01 0.02 3 6 0.03 0.10 0.02 0.10 -0.04 -0.09 0.05 -0.02 -0.04 4 6 0.02 -0.13 -0.11 -0.02 0.09 0.08 -0.01 0.01 0.02 5 6 -0.07 -0.03 0.16 0.04 0.01 -0.09 0.01 0.00 -0.01 6 6 0.05 0.00 -0.08 0.01 -0.08 0.04 -0.02 0.01 0.01 7 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 0.01 -0.01 8 6 0.02 0.02 -0.01 0.02 0.01 -0.01 -0.02 0.05 0.00 9 1 0.07 0.63 0.14 0.00 -0.13 0.00 0.00 0.04 0.02 10 1 0.19 0.29 -0.35 -0.15 -0.26 0.32 -0.01 -0.02 0.02 11 1 0.10 0.00 0.00 0.12 -0.11 -0.05 0.07 -0.03 -0.03 12 1 0.16 -0.05 -0.03 0.35 -0.13 -0.07 -0.39 0.16 0.08 13 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 -0.16 14 1 0.15 0.00 -0.06 0.12 -0.03 -0.02 -0.07 0.05 0.06 15 1 0.16 0.20 -0.09 0.39 0.47 -0.18 -0.24 -0.33 0.12 16 1 0.02 -0.29 0.04 0.00 -0.26 0.03 -0.01 -0.57 0.08 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1953 1734.2842 1790.7985 Red. masses -- 1.4353 8.5858 9.7849 Frc consts -- 1.5416 15.2149 18.4884 IR Inten -- 48.4644 12.5756 9.0914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.02 0.01 -0.01 0.00 0.24 0.00 -0.07 2 6 0.07 0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 0.08 3 6 -0.01 -0.03 0.00 -0.01 -0.05 0.01 0.05 -0.02 -0.02 4 6 0.00 0.00 0.01 0.15 0.55 -0.12 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.17 -0.52 0.21 0.00 0.01 0.00 6 6 0.01 0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 7 6 -0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 0.06 8 6 -0.05 0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 -0.06 9 1 -0.01 -0.04 -0.01 0.11 0.02 -0.30 0.00 0.02 0.00 10 1 0.00 0.01 0.00 0.05 -0.22 -0.22 0.00 0.01 0.01 11 1 -0.15 0.06 0.04 0.07 -0.09 -0.19 0.02 -0.03 0.01 12 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.02 13 1 0.47 -0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 0.08 14 1 -0.16 0.06 0.07 0.07 -0.08 -0.22 -0.10 0.04 0.05 15 1 0.22 0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 0.01 16 1 -0.02 -0.37 0.06 0.00 0.01 0.00 0.26 0.01 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9625 2706.2407 2719.9333 Red. masses -- 9.9165 1.0677 1.0706 Frc consts -- 19.0346 4.6072 4.6663 IR Inten -- 0.7798 56.5421 41.6854 Atom AN X Y Z X Y Z X Y Z 1 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 7 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 10 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 11 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 12 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.01 13 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 14 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 15 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 16 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7731 2728.9240 2756.4606 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8033 IR Inten -- 86.0112 70.7078 107.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 11 1 -0.02 -0.09 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 12 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 13 1 -0.03 -0.11 0.03 0.16 0.59 -0.14 0.00 0.01 0.00 14 1 -0.03 -0.09 0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 15 1 0.56 -0.43 -0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 16 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3820 2781.2508 2789.7441 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8987 4.8099 4.8371 IR Inten -- 153.5594 176.6042 145.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 8 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.01 9 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 10 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 11 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 12 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 13 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 14 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 15 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 16 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.887411841.413442089.10550 X 0.99940 -0.01033 -0.03312 Y 0.01007 0.99992 -0.00785 Z 0.03320 0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66506 0.98008 0.86388 Zero-point vibrational energy 353086.6 (Joules/Mol) 84.38973 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.50 165.06 249.05 312.36 415.14 (Kelvin) 432.22 502.21 521.29 567.41 641.25 676.76 762.18 805.71 877.08 885.44 905.72 1006.50 1083.11 1179.30 1210.17 1237.81 1338.24 1363.66 1388.95 1477.88 1482.40 1498.91 1538.72 1549.29 1562.92 1604.82 1649.73 1715.70 1724.12 1769.79 1817.11 1886.67 1890.05 1914.56 1942.63 2495.24 2576.56 2596.94 3893.67 3913.37 3918.90 3926.31 3965.93 3990.27 4001.59 4013.81 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.317 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138810D-45 -45.857578 -105.590975 Total V=0 0.100103D+17 16.000448 36.842394 Vib (Bot) 0.221827D-59 -59.653986 -137.358380 Vib (Bot) 1 0.335676D+01 0.525920 1.210975 Vib (Bot) 2 0.178347D+01 0.251266 0.578561 Vib (Bot) 3 0.116303D+01 0.065592 0.151032 Vib (Bot) 4 0.912226D+00 -0.039897 -0.091867 Vib (Bot) 5 0.663292D+00 -0.178295 -0.410540 Vib (Bot) 6 0.632920D+00 -0.198651 -0.457411 Vib (Bot) 7 0.528899D+00 -0.276627 -0.636958 Vib (Bot) 8 0.505109D+00 -0.296615 -0.682981 Vib (Bot) 9 0.453808D+00 -0.343128 -0.790081 Vib (Bot) 10 0.386109D+00 -0.413290 -0.951636 Vib (Bot) 11 0.358482D+00 -0.445532 -1.025876 Vib (Bot) 12 0.301972D+00 -0.520034 -1.197422 Vib (Bot) 13 0.277541D+00 -0.556673 -1.281786 Vib (Bot) 14 0.242524D+00 -0.615245 -1.416655 Vib (Bot) 15 0.238780D+00 -0.622002 -1.432213 Vib (V=0) 0.159971D+03 2.204040 5.074990 Vib (V=0) 1 0.389379D+01 0.590373 1.359383 Vib (V=0) 2 0.235223D+01 0.371480 0.855365 Vib (V=0) 3 0.176596D+01 0.246980 0.568693 Vib (V=0) 4 0.154027D+01 0.187596 0.431956 Vib (V=0) 5 0.133064D+01 0.124059 0.285657 Vib (V=0) 6 0.130659D+01 0.116139 0.267421 Vib (V=0) 7 0.122783D+01 0.089138 0.205247 Vib (V=0) 8 0.121073D+01 0.083047 0.191222 Vib (V=0) 9 0.117523D+01 0.070125 0.161468 Vib (V=0) 10 0.113173D+01 0.053742 0.123746 Vib (V=0) 11 0.111523D+01 0.047365 0.109062 Vib (V=0) 12 0.108411D+01 0.035074 0.080761 Vib (V=0) 13 0.107186D+01 0.030140 0.069400 Vib (V=0) 14 0.105571D+01 0.023546 0.054217 Vib (V=0) 15 0.105409D+01 0.022878 0.052678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730961D+06 5.863894 13.502116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006032 -0.000018528 -0.000004023 2 6 -0.000001516 0.000009388 0.000005732 3 6 0.000011207 0.000001519 -0.000016486 4 6 0.000001390 -0.000010387 0.000008974 5 6 0.000006791 0.000000050 -0.000004832 6 6 -0.000023262 0.000022670 0.000020269 7 6 0.000003218 -0.000002929 -0.000004986 8 6 -0.000006066 -0.000005000 -0.000003771 9 1 -0.000001393 0.000003615 -0.000003267 10 1 -0.000002936 -0.000001365 -0.000003154 11 1 0.000012912 0.000000640 0.000000531 12 1 -0.000000716 0.000003048 0.000002041 13 1 0.000001562 0.000002451 0.000001064 14 1 -0.000004042 -0.000004300 0.000002306 15 1 -0.000001717 0.000004438 0.000002931 16 1 0.000002564 0.000004574 0.000001040 17 16 -0.000011742 0.000010216 0.000010969 18 8 0.000002062 -0.000021685 -0.000016024 19 8 0.000005653 0.000001585 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023262 RMS 0.000008615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012752 RMS 0.000003565 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 --- 0.00238 0.00838 0.01018 0.01109 0.01397 Eigenvalues --- 0.01809 0.01991 0.02059 0.02277 0.02908 Eigenvalues --- 0.03418 0.03734 0.04374 0.04491 0.04793 Eigenvalues --- 0.05043 0.05805 0.08227 0.08388 0.08483 Eigenvalues --- 0.08613 0.09506 0.09738 0.09958 0.10567 Eigenvalues --- 0.10662 0.10682 0.13659 0.14180 0.14871 Eigenvalues --- 0.15858 0.16375 0.19871 0.25052 0.25887 Eigenvalues --- 0.26138 0.26821 0.26903 0.27142 0.27841 Eigenvalues --- 0.28051 0.28229 0.30403 0.32634 0.34359 Eigenvalues --- 0.36086 0.43421 0.48665 0.64731 0.77176 Eigenvalues --- 0.78163 Angle between quadratic step and forces= 61.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014314 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R2 2.89128 0.00001 0.00000 0.00007 0.00007 2.89135 R3 2.51881 0.00000 0.00000 -0.00001 -0.00001 2.51880 R4 2.84729 -0.00001 0.00000 0.00000 0.00000 2.84728 R5 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R6 2.82301 0.00000 0.00000 -0.00003 -0.00003 2.82298 R7 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08746 R8 3.55434 0.00001 0.00000 0.00009 0.00009 3.55444 R9 2.53823 0.00000 0.00000 0.00000 0.00000 2.53823 R10 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R11 2.84936 0.00000 0.00000 0.00000 0.00000 2.84936 R12 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R13 2.09389 -0.00001 0.00000 -0.00006 -0.00006 2.09383 R14 2.73377 -0.00001 0.00000 -0.00003 -0.00003 2.73373 R15 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R16 2.04391 -0.00001 0.00000 -0.00003 -0.00003 2.04388 R17 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04236 -0.00001 0.00000 -0.00003 -0.00003 2.04233 R19 3.20681 0.00000 0.00000 -0.00009 -0.00009 3.20672 R20 2.75194 0.00000 0.00000 0.00000 0.00000 2.75194 A1 1.95369 0.00000 0.00000 -0.00004 -0.00004 1.95365 A2 2.19289 0.00001 0.00000 0.00007 0.00007 2.19296 A3 2.13658 0.00000 0.00000 -0.00002 -0.00002 2.13655 A4 1.96573 0.00000 0.00000 0.00006 0.00006 1.96579 A5 2.17900 0.00000 0.00000 -0.00002 -0.00002 2.17898 A6 2.13838 0.00000 0.00000 -0.00003 -0.00003 2.13835 A7 1.94067 0.00000 0.00000 -0.00003 -0.00003 1.94064 A8 1.98306 0.00000 0.00000 -0.00001 -0.00001 1.98305 A9 1.79834 0.00000 0.00000 0.00004 0.00004 1.79838 A10 1.97852 0.00000 0.00000 0.00008 0.00008 1.97860 A11 1.82086 0.00000 0.00000 -0.00007 -0.00007 1.82079 A12 1.92655 0.00000 0.00000 -0.00002 -0.00002 1.92654 A13 2.02697 0.00000 0.00000 0.00001 0.00001 2.02699 A14 2.06978 0.00000 0.00000 0.00004 0.00004 2.06983 A15 2.18573 -0.00001 0.00000 -0.00005 -0.00005 2.18568 A16 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A17 2.19466 0.00000 0.00000 0.00001 0.00001 2.19467 A18 2.07905 0.00000 0.00000 -0.00003 -0.00003 2.07902 A19 1.89173 0.00000 0.00000 -0.00009 -0.00009 1.89165 A20 1.99790 0.00000 0.00000 0.00005 0.00005 1.99794 A21 1.85268 0.00000 0.00000 -0.00012 -0.00012 1.85256 A22 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A23 1.90222 0.00000 0.00000 0.00013 0.00013 1.90235 A24 2.15408 0.00000 0.00000 -0.00005 -0.00005 2.15403 A25 2.15694 0.00000 0.00000 0.00002 0.00002 2.15696 A26 1.97217 0.00000 0.00000 0.00003 0.00003 1.97219 A27 2.15888 0.00000 0.00000 -0.00004 -0.00004 2.15884 A28 2.15424 0.00000 0.00000 0.00002 0.00002 2.15426 A29 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A30 1.68753 0.00000 0.00000 -0.00004 -0.00004 1.68749 A31 1.86136 0.00000 0.00000 -0.00005 -0.00005 1.86131 A32 1.94719 0.00001 0.00000 0.00018 0.00018 1.94737 A33 2.04345 0.00001 0.00000 0.00009 0.00009 2.04353 A34 3.85058 0.00000 0.00000 -0.00008 -0.00008 3.85050 A35 4.30647 0.00000 0.00000 0.00003 0.00003 4.30650 D1 -0.10862 0.00000 0.00000 -0.00017 -0.00017 -0.10879 D2 3.02044 0.00000 0.00000 -0.00010 -0.00010 3.02035 D3 3.02513 0.00000 0.00000 -0.00020 -0.00020 3.02493 D4 -0.12899 0.00000 0.00000 -0.00013 -0.00013 -0.12912 D5 0.94699 0.00000 0.00000 0.00013 0.00013 0.94712 D6 -3.07094 0.00000 0.00000 0.00012 0.00012 -3.07082 D7 -1.09423 0.00000 0.00000 0.00009 0.00009 -1.09414 D8 -2.18706 0.00000 0.00000 0.00016 0.00016 -2.18690 D9 0.07820 0.00000 0.00000 0.00015 0.00015 0.07835 D10 2.05491 0.00000 0.00000 0.00012 0.00012 2.05503 D11 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D12 -0.00112 0.00000 0.00000 0.00005 0.00005 -0.00107 D13 -0.01048 0.00000 0.00000 -0.00002 -0.00002 -0.01050 D14 3.13186 0.00000 0.00000 0.00001 0.00001 3.13187 D15 -0.78915 0.00000 0.00000 0.00011 0.00011 -0.78904 D16 -3.04631 0.00000 0.00000 0.00004 0.00004 -3.04627 D17 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D18 2.36464 0.00000 0.00000 0.00004 0.00004 2.36468 D19 0.10748 0.00000 0.00000 -0.00003 -0.00003 0.10745 D20 -1.97710 0.00000 0.00000 -0.00003 -0.00003 -1.97713 D21 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D22 0.00197 0.00000 0.00000 -0.00003 -0.00003 0.00194 D23 -0.01959 0.00000 0.00000 0.00006 0.00006 -0.01953 D24 3.12985 0.00000 0.00000 0.00004 0.00004 3.12989 D25 0.88460 0.00000 0.00000 -0.00001 -0.00001 0.88459 D26 -2.29493 0.00000 0.00000 0.00003 0.00003 -2.29490 D27 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13901 D28 -0.03537 0.00000 0.00000 0.00005 0.00005 -0.03532 D29 -1.04242 0.00000 0.00000 -0.00001 -0.00001 -1.04244 D30 2.06123 0.00000 0.00000 0.00003 0.00003 2.06125 D31 -1.02122 0.00000 0.00000 0.00031 0.00031 -1.02091 D32 -3.02694 0.00000 0.00000 0.00014 0.00014 -3.02680 D33 1.00754 0.00000 0.00000 0.00026 0.00026 1.00780 D34 -0.99819 0.00000 0.00000 0.00010 0.00010 -0.99809 D35 3.13869 0.00000 0.00000 0.00031 0.00031 3.13900 D36 1.13296 0.00000 0.00000 0.00014 0.00014 1.13311 D37 -0.00166 0.00000 0.00000 -0.00001 -0.00001 -0.00167 D38 3.10890 0.00000 0.00000 0.00012 0.00012 3.10901 D39 -3.10247 0.00000 0.00000 -0.00005 -0.00005 -3.10252 D40 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D41 -0.91314 0.00000 0.00000 -0.00005 -0.00005 -0.91319 D42 3.10959 0.00000 0.00000 -0.00005 -0.00005 3.10953 D43 1.09596 0.00000 0.00000 -0.00017 -0.00017 1.09579 D44 2.25729 0.00000 0.00000 -0.00017 -0.00017 2.25712 D45 -0.00317 0.00000 0.00000 -0.00017 -0.00017 -0.00335 D46 -2.01680 0.00000 0.00000 -0.00029 -0.00029 -2.01709 D47 1.10879 0.00000 0.00000 0.00037 0.00037 1.10916 D48 -0.92539 0.00001 0.00000 0.00048 0.00048 -0.92492 D49 -0.06781 -0.00001 0.00000 -0.00047 -0.00047 -0.06828 D50 1.86753 0.00000 0.00000 -0.00050 -0.00050 1.86703 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.158055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,6) 1.53 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3329 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3359 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8809 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0799 -DE/DX = 0.0 ! ! R13 R(6,11) 1.108 -DE/DX = 0.0 ! ! R14 R(6,18) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0798 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9381 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.6435 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6279 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.8477 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.5204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.1923 -DE/DX = 0.0 ! ! A8 A(2,3,14) 113.6211 -DE/DX = 0.0 ! ! A9 A(2,3,17) 103.0374 -DE/DX = 0.0 ! ! A10 A(4,3,14) 113.3606 -DE/DX = 0.0 ! ! A11 A(4,3,17) 104.3278 -DE/DX = 0.0 ! ! A12 A(14,3,17) 110.3835 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1371 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5899 -DE/DX = 0.0 ! ! A15 A(5,4,9) 125.2332 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.111 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.745 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.1207 -DE/DX = 0.0 ! ! A19 A(1,6,5) 108.3884 -DE/DX = 0.0 ! ! A20 A(1,6,11) 114.471 -DE/DX = 0.0 ! ! A21 A(1,6,18) 106.151 -DE/DX = 0.0 ! ! A22 A(5,6,11) 114.9652 -DE/DX = 0.0 ! ! A23 A(5,6,18) 108.9892 -DE/DX = 0.0 ! ! A24 A(1,7,12) 123.4196 -DE/DX = 0.0 ! ! A25 A(1,7,15) 123.5835 -DE/DX = 0.0 ! ! A26 A(12,7,15) 112.9969 -DE/DX = 0.0 ! ! A27 A(2,8,13) 123.6944 -DE/DX = 0.0 ! ! A28 A(2,8,16) 123.4286 -DE/DX = 0.0 ! ! A29 A(13,8,16) 112.8756 -DE/DX = 0.0 ! ! A30 A(3,17,18) 96.6885 -DE/DX = 0.0 ! ! A31 A(3,17,19) 106.6482 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.5656 -DE/DX = 0.0 ! ! A33 A(6,18,17) 117.0809 -DE/DX = 0.0 ! ! A34 L(11,6,18,1,-1) 220.622 -DE/DX = 0.0 ! ! A35 L(11,6,18,1,-2) 246.7426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2235 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.0587 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 173.3273 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -7.3905 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 54.2585 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -175.952 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -62.6946 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -125.3091 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 4.4804 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 117.7378 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.8932 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.0641 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -0.6004 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 179.4423 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -45.2147 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -174.5405 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 66.0219 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 135.4839 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 6.1582 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -113.2795 -DE/DX = 0.0 ! ! D21 D(1,2,8,13) 179.6631 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) 0.113 -DE/DX = 0.0 ! ! D23 D(3,2,8,13) -1.1227 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 179.3272 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 50.684 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -131.4899 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) -179.8524 -DE/DX = 0.0 ! ! D28 D(14,3,4,9) -2.0263 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -59.7265 -DE/DX = 0.0 ! ! D30 D(17,3,4,9) 118.0995 -DE/DX = 0.0 ! ! D31 D(2,3,17,18) -58.5116 -DE/DX = 0.0 ! ! D32 D(2,3,17,19) -173.4311 -DE/DX = 0.0 ! ! D33 D(4,3,17,18) 57.7276 -DE/DX = 0.0 ! ! D34 D(4,3,17,19) -57.1919 -DE/DX = 0.0 ! ! D35 D(14,3,17,18) 179.8336 -DE/DX = 0.0 ! ! D36 D(14,3,17,19) 64.9141 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.0953 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 178.1266 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) -177.7582 -DE/DX = 0.0 ! ! D40 D(9,4,5,10) 0.4636 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3188 -DE/DX = 0.0 ! ! D42 D(4,5,6,11) 178.1662 -DE/DX = 0.0 ! ! D43 D(4,5,6,18) 62.7941 -DE/DX = 0.0 ! ! D44 D(10,5,6,1) 129.3332 -DE/DX = 0.0 ! ! D45 D(10,5,6,11) -0.1819 -DE/DX = 0.0 ! ! D46 D(10,5,6,18) -115.5539 -DE/DX = 0.0 ! ! D47 D(1,6,18,17) 63.5287 -DE/DX = 0.0 ! ! D48 D(5,6,18,17) -53.0212 -DE/DX = 0.0 ! ! D49 D(3,17,18,6) -3.8851 -DE/DX = 0.0 ! ! 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:09:25 2017.