Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11580. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45965 -0.35418 -0.77513 C 0.73618 0.96612 -0.31181 C 1.93839 1.20127 0.44187 C 2.84779 0.19943 0.64753 C 2.58611 -1.11373 0.15084 C 1.42548 -1.38481 -0.5259 H 2.11348 2.20409 0.83218 H 3.76933 0.37793 1.19803 H 3.32376 -1.89644 0.33151 H 1.20816 -2.39254 -0.87882 C -0.20592 2.00012 -0.48418 H -0.83432 2.07094 -1.36583 H -0.17819 2.89206 0.13088 C -0.8267 -0.67719 -1.32098 H -1.23922 -0.00354 -2.07662 H -0.98295 -1.71284 -1.63207 O -1.84552 1.15044 0.35526 S -2.06477 -0.34305 0.2309 O -1.64319 -1.28457 1.24885 Add virtual bond connecting atoms O17 and C11 Dist= 3.83D+00. Add virtual bond connecting atoms S18 and C14 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4343 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4342 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4383 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4094 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3686 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4281 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0882 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3706 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.085 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0285 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.0132 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4493 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5659 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3973 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9224 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.6511 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1891 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9627 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.1784 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.8521 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9393 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.2429 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 118.8125 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5803 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 118.5786 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.8376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.925 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.2927 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.7789 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.3034 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.1495 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 100.5075 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.9763 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 83.9998 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 97.5013 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 117.5651 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 116.7503 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 102.7574 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.4723 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 101.4494 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 106.7897 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 119.7392 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 97.9282 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 104.7575 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 122.738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.9698 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -177.3822 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.0596 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -5.3528 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4633 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7954 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.5537 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 7.7784 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 48.476 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -178.3493 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -61.8754 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -139.6536 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) -6.4789 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 109.995 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 3.9061 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -177.0298 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.345 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -2.5909 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -35.9995 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 159.0131 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) 53.5126 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 149.6588 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -15.3286 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) -120.8291 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -2.2267 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.6193 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 178.7343 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.4197 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.3804 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7079 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 178.7942 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.5334 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2584 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.0571 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.4294 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 1.2551 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) -34.0839 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 87.7202 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -157.7986 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 64.648 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -62.317 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -57.3546 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 175.6803 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) -171.9604 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 61.0746 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -18.6198 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 94.6643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459654 -0.354183 -0.775131 2 6 0 0.736176 0.966115 -0.311812 3 6 0 1.938394 1.201274 0.441874 4 6 0 2.847793 0.199430 0.647531 5 6 0 2.586113 -1.113727 0.150840 6 6 0 1.425478 -1.384805 -0.525901 7 1 0 2.113479 2.204087 0.832177 8 1 0 3.769332 0.377931 1.198033 9 1 0 3.323762 -1.896441 0.331509 10 1 0 1.208161 -2.392537 -0.878824 11 6 0 -0.205915 2.000124 -0.484179 12 1 0 -0.834317 2.070941 -1.365825 13 1 0 -0.178193 2.892062 0.130881 14 6 0 -0.826701 -0.677189 -1.320979 15 1 0 -1.239221 -0.003535 -2.076619 16 1 0 -0.982953 -1.712844 -1.632067 17 8 0 -1.845518 1.150438 0.355263 18 16 0 -2.064772 -0.343054 0.230896 19 8 0 -1.643188 -1.284567 1.248854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426294 0.000000 3 C 2.467229 1.438287 0.000000 4 C 2.834372 2.442759 1.368573 0.000000 5 C 2.440524 2.821712 2.421460 1.428132 0.000000 6 C 1.434264 2.459227 2.808465 2.430992 1.370597 7 H 3.444317 2.176752 1.090241 2.142886 3.419867 8 H 3.922160 3.438841 2.145228 1.088186 2.172939 9 H 3.436034 3.911993 3.395182 2.172347 1.090600 10 H 2.173914 3.438723 3.897815 3.425850 2.143435 11 C 2.463817 1.409404 2.468562 3.721344 4.230217 12 H 2.811495 2.190441 3.422283 4.595007 4.913423 13 H 3.430133 2.177457 2.726797 4.083355 4.867045 14 C 1.434222 2.482227 3.779157 4.259742 3.742207 15 H 2.168640 2.820808 4.229847 4.915880 4.563691 16 H 2.159031 3.446056 4.618180 4.850564 4.034344 17 O 2.975818 2.672846 3.785244 4.797604 4.980721 18 S 2.717525 3.139071 4.295905 4.959957 4.714984 19 O 3.063344 3.628033 4.433774 4.767887 4.372849 6 7 8 9 10 6 C 0.000000 7 H 3.898444 0.000000 8 H 3.401887 2.492097 0.000000 9 H 2.144856 4.304623 2.474301 0.000000 10 H 1.089635 4.987592 4.306788 2.487325 0.000000 11 C 3.757782 2.674693 4.611284 5.320450 4.631504 12 H 4.213588 3.679462 5.534730 5.992552 4.932699 13 H 4.614620 2.493368 4.800273 5.935798 5.555940 14 C 2.491020 4.645696 5.346234 4.630727 2.697885 15 H 3.378351 4.957347 5.996204 5.495724 3.623772 16 H 2.670534 5.568010 5.913123 4.736785 2.414609 17 O 4.231232 4.124473 5.730058 6.000458 4.837416 18 S 3.720192 4.930238 5.957511 5.608871 4.017953 19 O 3.546338 5.143625 5.662319 5.087878 3.726232 11 12 13 14 15 11 C 0.000000 12 H 1.084990 0.000000 13 H 1.083799 1.828898 0.000000 14 C 2.872910 2.748506 3.907430 0.000000 15 H 2.760115 2.229939 3.792535 1.093149 0.000000 16 H 3.963277 3.796051 4.996077 1.092599 1.784667 17 O 2.028528 2.198180 2.421482 2.681044 2.759221 18 S 3.075250 3.144982 3.746353 2.013152 2.474153 19 O 3.982255 4.330156 4.565118 2.763983 3.586503 16 17 18 19 16 H 0.000000 17 O 3.590527 0.000000 18 S 2.552898 1.514615 0.000000 19 O 2.986476 2.601671 1.449282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459654 -0.354183 0.775131 2 6 0 -0.736176 0.966115 0.311812 3 6 0 -1.938394 1.201274 -0.441874 4 6 0 -2.847793 0.199430 -0.647531 5 6 0 -2.586113 -1.113727 -0.150840 6 6 0 -1.425478 -1.384805 0.525901 7 1 0 -2.113479 2.204087 -0.832177 8 1 0 -3.769332 0.377931 -1.198033 9 1 0 -3.323762 -1.896441 -0.331509 10 1 0 -1.208161 -2.392537 0.878824 11 6 0 0.205915 2.000124 0.484179 12 1 0 0.834317 2.070941 1.365825 13 1 0 0.178193 2.892062 -0.130881 14 6 0 0.826701 -0.677189 1.320979 15 1 0 1.239221 -0.003535 2.076619 16 1 0 0.982953 -1.712844 1.632067 17 8 0 1.845518 1.150438 -0.355263 18 16 0 2.064772 -0.343054 -0.230896 19 8 0 1.643188 -1.284567 -1.248854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7628031 0.8194625 0.6857915 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.868620063550 -0.669309003922 1.464785199739 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 -1.391171171924 1.825692575702 0.589239177577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.663033990019 2.270078447861 -0.835020952614 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.381548849270 0.376867481828 -1.223656359924 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 -4.887045057559 -2.104639566389 -0.285046397255 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 -2.693762714211 -2.616902519661 0.993808755640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.993896886455 4.165120346058 -1.572586731457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.123005215013 0.714185305737 -2.263954375530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.280999496416 -3.583754811275 -0.626461327958 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 28 - 28 -2.283092902768 -4.521239972432 1.660736571636 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 C11 Shell 11 SP 6 bf 29 - 32 0.389122607761 3.779686589204 0.914965601924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 1.576630275245 3.913511447865 2.581035088078 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 34 - 34 0.336735445168 5.465205131287 -0.247329353369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 1.562238659398 -1.279701631194 2.496288429922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.341788351762 -0.006679982055 3.924241084976 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 1.857512350006 -3.236805918736 3.084159553149 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 O17 Shell 17 SP 6 bf 41 - 44 3.487523410879 2.174013071468 -0.671349882518 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 S18 Shell 18 SPD 6 bf 45 - 53 3.901853717006 -0.648277747234 -0.436330312550 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 O19 Shell 19 SP 6 bf 54 - 57 3.105175599449 -2.427479550377 -2.359992147330 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 342.8361909993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972961959701E-02 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.83D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.07D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.27D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.64D-07 Max=6.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.52D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=4.55D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.11D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.06D-09 Max=1.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14595 -1.10359 -1.04096 -1.01076 -0.99279 Alpha occ. eigenvalues -- -0.90601 -0.86178 -0.78446 -0.75862 -0.70994 Alpha occ. eigenvalues -- -0.63870 -0.61301 -0.59223 -0.56961 -0.54304 Alpha occ. eigenvalues -- -0.53199 -0.52943 -0.52499 -0.50199 -0.49270 Alpha occ. eigenvalues -- -0.47838 -0.46214 -0.44504 -0.43091 -0.40793 Alpha occ. eigenvalues -- -0.39991 -0.37122 -0.34865 -0.29992 Alpha virt. eigenvalues -- -0.04728 -0.00042 0.01849 0.03371 0.05752 Alpha virt. eigenvalues -- 0.08916 0.09831 0.13505 0.13798 0.15926 Alpha virt. eigenvalues -- 0.16584 0.16766 0.16846 0.18262 0.19465 Alpha virt. eigenvalues -- 0.19709 0.19809 0.20256 0.20651 0.21562 Alpha virt. eigenvalues -- 0.21987 0.22281 0.22669 0.26823 0.27597 Alpha virt. eigenvalues -- 0.28609 0.28914 0.31964 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14595 -1.10359 -1.04096 -1.01076 -0.99279 1 1 C 1S 0.21324 0.35010 0.07972 -0.22100 -0.33751 2 1PX 0.04300 -0.08836 0.08871 -0.10551 -0.03826 3 1PY 0.01584 0.03944 0.06353 -0.08893 0.17605 4 1PZ -0.01915 -0.05064 0.02416 -0.02835 -0.05145 5 2 C 1S 0.16379 0.37944 0.12918 -0.29397 0.24005 6 1PX 0.02979 -0.05190 0.10868 -0.12779 -0.06576 7 1PY -0.04107 -0.06713 0.03853 -0.04640 0.19562 8 1PZ 0.00860 -0.01406 0.03669 -0.05691 -0.09072 9 3 C 1S 0.07966 0.34339 -0.08378 0.05823 0.39229 10 1PX 0.02320 0.02830 0.06635 -0.13194 0.01673 11 1PY -0.02589 -0.10552 0.05908 -0.08625 0.00677 12 1PZ 0.01768 0.04804 0.01737 -0.04834 0.01102 13 4 C 1S 0.05934 0.31892 -0.19275 0.29458 0.20684 14 1PX 0.02783 0.10828 -0.02882 0.01979 0.05235 15 1PY -0.00240 -0.01171 0.02938 -0.06285 0.12699 16 1PZ 0.01486 0.06165 -0.02384 0.02752 -0.00605 17 5 C 1S 0.06418 0.31776 -0.20825 0.32620 -0.12069 18 1PX 0.02746 0.08402 -0.02173 0.00827 -0.09241 19 1PY 0.01831 0.08413 -0.03756 0.05199 0.08773 20 1PZ 0.00838 0.02222 -0.00159 -0.00919 -0.07170 21 6 C 1S 0.10367 0.32016 -0.12344 0.12728 -0.36359 22 1PX 0.02603 -0.02207 0.06793 -0.13583 -0.06159 23 1PY 0.04186 0.11476 -0.01198 -0.00933 -0.02534 24 1PZ -0.00317 -0.03880 0.03805 -0.06715 -0.02485 25 7 H 1S 0.02291 0.10547 -0.01882 0.00432 0.18057 26 8 H 1S 0.01404 0.09117 -0.06833 0.11415 0.08464 27 9 H 1S 0.01557 0.09158 -0.07489 0.12804 -0.04969 28 10 H 1S 0.03454 0.09222 -0.03804 0.03654 -0.16571 29 11 C 1S 0.09459 0.16702 0.21122 -0.32323 0.26923 30 1PX -0.01162 -0.06281 0.00514 0.07001 -0.07794 31 1PY -0.05168 -0.06412 -0.05457 0.06277 -0.01189 32 1PZ -0.00151 -0.00855 0.00203 -0.01258 -0.03629 33 12 H 1S 0.04508 0.05825 0.10552 -0.13168 0.08275 34 13 H 1S 0.02687 0.05873 0.07572 -0.11973 0.13217 35 14 C 1S 0.20414 0.09818 0.13374 -0.21128 -0.32293 36 1PX -0.00676 -0.08639 -0.01225 0.07061 0.10164 37 1PY 0.03023 0.02274 0.05712 -0.02954 0.01976 38 1PZ -0.07961 -0.01017 -0.00666 0.01204 0.02161 39 15 H 1S 0.07944 0.03798 0.08054 -0.09190 -0.11399 40 16 H 1S 0.07210 0.03156 0.03142 -0.07778 -0.14958 41 17 O 1S 0.31953 -0.07957 0.53484 0.43366 0.08000 42 1PX -0.00983 -0.02269 -0.01006 0.06497 -0.01682 43 1PY -0.20126 0.06532 -0.13883 -0.15196 -0.00157 44 1PZ 0.01032 0.01581 0.05825 -0.00998 -0.00470 45 18 S 1S 0.59197 -0.20197 0.02562 0.10254 0.01583 46 1PX -0.16307 0.02303 -0.00199 0.03579 0.02581 47 1PY 0.00264 0.03195 0.35410 0.23068 0.01355 48 1PZ -0.14471 0.10169 0.16553 -0.01329 -0.08771 49 1D 0 -0.00390 -0.00124 -0.03466 -0.02709 -0.00193 50 1D+1 0.01441 -0.01194 -0.02165 0.00066 0.01171 51 1D-1 0.04591 -0.02315 -0.04783 -0.01799 0.01226 52 1D+2 -0.05117 0.02233 -0.02063 -0.03704 -0.01199 53 1D-2 0.01042 -0.00776 -0.03070 -0.01382 -0.00093 54 19 O 1S 0.44649 -0.23148 -0.48313 -0.16176 0.10587 55 1PX 0.05311 -0.03490 -0.05715 -0.00569 0.01984 56 1PY 0.18447 -0.07951 -0.07758 0.00134 0.02891 57 1PZ 0.18043 -0.07461 -0.11323 -0.04092 0.00772 6 7 8 9 10 O O O O O Eigenvalues -- -0.90601 -0.86178 -0.78446 -0.75862 -0.70994 1 1 C 1S -0.11705 -0.19232 -0.20001 -0.19103 0.09660 2 1PX -0.14659 0.22418 -0.00874 0.03014 -0.10924 3 1PY 0.01097 -0.01989 -0.30988 0.14719 -0.09598 4 1PZ -0.06019 0.10413 0.06036 -0.05298 -0.07392 5 2 C 1S 0.07792 -0.19997 -0.20149 0.20299 -0.12647 6 1PX 0.14333 0.16708 -0.12976 -0.09394 0.09879 7 1PY 0.13080 0.15117 0.26015 0.07019 -0.05022 8 1PZ 0.04450 0.05054 -0.14467 -0.07376 0.06895 9 3 C 1S -0.30273 -0.14532 0.30189 0.06065 -0.09325 10 1PX 0.12919 -0.14796 -0.03479 0.21325 -0.16383 11 1PY 0.05543 -0.02713 0.17662 0.07103 -0.08106 12 1PZ 0.05315 -0.07579 -0.06937 0.09788 -0.06945 13 4 C 1S -0.23662 0.30020 -0.13230 -0.21597 0.15315 14 1PX -0.03963 -0.11432 0.08358 0.06512 -0.05006 15 1PY -0.20473 -0.13927 0.22213 -0.10599 0.08836 16 1PZ 0.03487 -0.02397 -0.01827 0.06438 -0.05355 17 5 C 1S 0.30005 0.27440 -0.10114 0.19245 -0.17180 18 1PX 0.08037 -0.16263 0.16022 -0.00122 0.06613 19 1PY -0.13824 0.05610 -0.15511 -0.12978 0.11606 20 1PZ 0.08110 -0.10225 0.12393 0.03326 -0.00092 21 6 C 1S 0.27418 -0.17792 0.31895 -0.06406 0.11714 22 1PX -0.16285 -0.12306 0.01626 -0.20858 0.15720 23 1PY -0.04485 -0.07897 -0.18032 -0.06210 0.06197 24 1PZ -0.06830 -0.04984 0.05172 -0.10073 0.05607 25 7 H 1S -0.12880 -0.04797 0.25287 0.02405 -0.05735 26 8 H 1S -0.11538 0.18407 -0.07450 -0.15991 0.12171 27 9 H 1S 0.15154 0.17303 -0.05566 0.13947 -0.15839 28 10 H 1S 0.11458 -0.05850 0.25422 -0.03918 0.04706 29 11 C 1S 0.38011 0.28847 0.13116 -0.15557 0.17294 30 1PX -0.00615 0.07430 0.01467 -0.16748 0.06430 31 1PY 0.01335 0.06277 0.16483 -0.10250 0.10401 32 1PZ 0.00301 0.04816 -0.04789 -0.03549 0.07451 33 12 H 1S 0.16910 0.18889 0.05530 -0.15105 0.13805 34 13 H 1S 0.17862 0.14446 0.15872 -0.11297 0.10691 35 14 C 1S -0.33558 0.33534 0.14515 0.07128 -0.24303 36 1PX 0.01596 0.09199 0.08018 0.20114 -0.02293 37 1PY 0.00432 0.00925 -0.13532 0.02617 0.02101 38 1PZ -0.00110 0.05296 0.06190 -0.01528 -0.18383 39 15 H 1S -0.14411 0.20337 0.06610 0.07626 -0.18328 40 16 H 1S -0.15241 0.16351 0.16089 0.03328 -0.15979 41 17 O 1S 0.09769 -0.12025 0.00563 -0.34406 -0.34573 42 1PX -0.04238 -0.05827 -0.00020 0.06393 0.01650 43 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1.15050 30 1PX 0.84324 31 1PY 0.98664 32 1PZ 0.99329 33 12 H 1S 0.85353 34 13 H 1S 0.85299 35 14 C 1S 1.13549 36 1PX 1.10095 37 1PY 1.18948 38 1PZ 1.17411 39 15 H 1S 0.82000 40 16 H 1S 0.81904 41 17 O 1S 1.90095 42 1PX 1.61762 43 1PY 1.39935 44 1PZ 1.77877 45 18 S 1S 1.82798 46 1PX 0.94467 47 1PY 0.75274 48 1PZ 0.80797 49 1D 0 0.07165 50 1D+1 0.03408 51 1D-1 0.11572 52 1D+2 0.13692 53 1D-2 0.05684 54 19 O 1S 1.88108 55 1PX 1.72112 56 1PY 1.52122 57 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.784435 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.055073 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.219316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.039652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249220 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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0.857327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843045 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856649 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834605 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.973678 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853532 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852992 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.600038 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.819998 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.819042 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.696689 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.748565 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.697476 Mulliken charges: 1 1 C 0.215565 2 C -0.198669 3 C -0.055073 4 C -0.219316 5 C -0.039652 6 C -0.249220 7 H 0.142673 8 H 0.156955 9 H 0.143351 10 H 0.165395 11 C 0.026322 12 H 0.146468 13 H 0.147008 14 C -0.600038 15 H 0.180002 16 H 0.180958 17 O -0.696689 18 S 1.251435 19 O -0.697476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215565 2 C -0.198669 3 C 0.087600 4 C -0.062361 5 C 0.103699 6 C -0.083826 11 C 0.319798 14 C -0.239078 17 O -0.696689 18 S 1.251435 19 O -0.697476 APT charges: 1 1 C 0.215565 2 C -0.198669 3 C -0.055073 4 C -0.219316 5 C -0.039652 6 C -0.249220 7 H 0.142673 8 H 0.156955 9 H 0.143351 10 H 0.165395 11 C 0.026322 12 H 0.146468 13 H 0.147008 14 C -0.600038 15 H 0.180002 16 H 0.180958 17 O -0.696689 18 S 1.251435 19 O -0.697476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.215565 2 C -0.198669 3 C 0.087600 4 C -0.062361 5 C 0.103699 6 C -0.083826 11 C 0.319798 14 C -0.239078 17 O -0.696689 18 S 1.251435 19 O -0.697476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4320 Y= 1.9379 Z= 3.8331 Tot= 4.5276 N-N= 3.428361909993D+02 E-N=-6.143614216974D+02 KE=-3.433716367070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.145953 -0.944325 2 O -1.103588 -1.076522 3 O -1.040956 -0.901096 4 O -1.010759 -0.950646 5 O -0.992787 -0.998407 6 O -0.906007 -0.906344 7 O -0.861775 -0.864007 8 O -0.784457 -0.779928 9 O -0.758623 -0.698269 10 O -0.709942 -0.660094 11 O -0.638697 -0.624672 12 O -0.613011 -0.575682 13 O -0.592230 -0.601203 14 O -0.569614 -0.494884 15 O -0.543036 -0.476568 16 O -0.531987 -0.519341 17 O -0.529425 -0.429033 18 O -0.524990 -0.522719 19 O -0.501986 -0.484379 20 O -0.492697 -0.378778 21 O -0.478382 -0.450217 22 O -0.462139 -0.442152 23 O -0.445044 -0.444599 24 O -0.430906 -0.333470 25 O -0.407929 -0.264963 26 O -0.399912 -0.333265 27 O -0.371220 -0.372473 28 O -0.348652 -0.349052 29 O -0.299922 -0.291496 30 V -0.047276 -0.280021 31 V -0.000421 -0.253418 32 V 0.018493 -0.270501 33 V 0.033710 -0.139123 34 V 0.057522 -0.139233 35 V 0.089157 -0.215407 36 V 0.098311 -0.074343 37 V 0.135049 -0.201319 38 V 0.137983 -0.208981 39 V 0.159256 -0.237865 40 V 0.165838 -0.199714 41 V 0.167658 -0.231493 42 V 0.168462 -0.191440 43 V 0.182623 -0.207216 44 V 0.194646 -0.240271 45 V 0.197092 -0.242200 46 V 0.198090 -0.245631 47 V 0.202556 -0.245772 48 V 0.206507 -0.244746 49 V 0.215623 -0.223728 50 V 0.219870 -0.227035 51 V 0.222810 -0.236155 52 V 0.226690 -0.241602 53 V 0.268227 -0.081478 54 V 0.275973 -0.116818 55 V 0.286090 -0.110225 56 V 0.289143 -0.100342 57 V 0.319641 -0.034987 Total kinetic energy from orbitals=-3.433716367070D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.622 -2.503 125.921 9.765 2.135 53.220 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021229 -0.000099348 -0.000021523 2 6 0.000045865 0.000056156 0.000000608 3 6 -0.000053441 0.000009113 -0.000017771 4 6 0.000030437 -0.000044350 0.000006658 5 6 0.000022219 0.000025908 0.000014780 6 6 -0.000049430 0.000031181 -0.000007402 7 1 0.000000179 0.000003718 0.000001067 8 1 0.000009660 0.000003805 -0.000002661 9 1 0.000005480 -0.000010155 0.000004208 10 1 -0.000000507 0.000002219 0.000001576 11 6 -0.032086366 -0.016656049 0.016469364 12 1 0.000002783 -0.000005968 -0.000055709 13 1 -0.000032908 -0.000013878 0.000010613 14 6 -0.003173796 0.000883634 0.004005865 15 1 -0.000009268 0.000022559 0.000003474 16 1 0.000014910 0.000006292 -0.000002914 17 8 0.032089971 0.016607266 -0.016428156 18 16 0.003206734 -0.000818328 -0.003991643 19 8 -0.000001295 -0.000003775 0.000009567 ------------------------------------------------------------------- Cartesian Forces: Max 0.032089971 RMS 0.007501427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037164156 RMS 0.003870995 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05943 0.00448 0.00780 0.00950 0.01161 Eigenvalues --- 0.01240 0.01799 0.01971 0.02219 0.02458 Eigenvalues --- 0.02625 0.02757 0.02924 0.03033 0.03384 Eigenvalues --- 0.04619 0.05122 0.05556 0.06332 0.06463 Eigenvalues --- 0.06711 0.08471 0.09918 0.10546 0.10949 Eigenvalues --- 0.11039 0.11146 0.11276 0.13824 0.14857 Eigenvalues --- 0.15031 0.15451 0.16552 0.25746 0.25755 Eigenvalues --- 0.26172 0.26263 0.26750 0.27227 0.27666 Eigenvalues --- 0.28042 0.28989 0.30683 0.38423 0.41237 Eigenvalues --- 0.47011 0.48159 0.51669 0.55256 0.59632 Eigenvalues --- 0.68906 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D22 R19 1 0.82419 0.25731 0.19485 0.18870 -0.18764 R5 A23 D9 D12 R3 1 -0.13167 -0.13052 -0.12220 -0.11517 -0.10047 RFO step: Lambda0=1.549550701D-02 Lambda=-6.73547838D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04731976 RMS(Int)= 0.00278033 Iteration 2 RMS(Cart)= 0.00237394 RMS(Int)= 0.00097403 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00097402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69531 -0.00110 0.00000 0.02562 0.02572 2.72102 R2 2.71037 -0.00012 0.00000 0.02647 0.02639 2.73676 R3 2.71029 -0.00149 0.00000 -0.05335 -0.05313 2.65715 R4 2.71797 -0.00003 0.00000 0.02863 0.02855 2.74652 R5 2.66339 0.00025 0.00000 -0.05117 -0.05112 2.61227 R6 2.58623 0.00012 0.00000 -0.01991 -0.01983 2.56640 R7 2.06026 0.00000 0.00000 0.00033 0.00033 2.06059 R8 2.69878 0.00009 0.00000 0.02419 0.02436 2.72313 R9 2.05637 0.00001 0.00000 -0.00025 -0.00025 2.05613 R10 2.59005 0.00007 0.00000 -0.01944 -0.01934 2.57071 R11 2.06094 0.00001 0.00000 0.00004 0.00004 2.06097 R12 2.05911 0.00000 0.00000 0.00045 0.00045 2.05956 R13 2.05033 0.00004 0.00000 -0.00048 -0.00048 2.04985 R14 2.04808 -0.00001 0.00000 -0.00073 -0.00073 2.04735 R15 3.83336 -0.03716 0.00000 0.14242 0.14231 3.97567 R16 2.06575 0.00001 0.00000 -0.00637 -0.00637 2.05938 R17 2.06471 -0.00001 0.00000 -0.00777 -0.00777 2.05694 R18 3.80431 -0.00717 0.00000 0.15644 0.15636 3.96067 R19 2.86221 0.00125 0.00000 -0.07475 -0.07498 2.78723 R20 2.73875 0.00001 0.00000 -0.01594 -0.01594 2.72281 A1 2.06937 0.00047 0.00000 -0.00759 -0.00745 2.06191 A2 2.10133 -0.00226 0.00000 0.00837 0.00739 2.10872 A3 2.10397 0.00178 0.00000 -0.00233 -0.00154 2.10243 A4 2.07559 0.00002 0.00000 -0.00917 -0.00895 2.06664 A5 2.10576 -0.00028 0.00000 0.00666 0.00538 2.11114 A6 2.09770 0.00023 0.00000 0.00089 0.00180 2.09950 A7 2.11120 -0.00010 0.00000 0.00692 0.00670 2.11790 A8 2.06260 0.00005 0.00000 -0.01416 -0.01404 2.04856 A9 2.10927 0.00006 0.00000 0.00723 0.00734 2.11661 A10 2.09334 -0.00003 0.00000 0.00146 0.00149 2.09483 A11 2.11609 0.00001 0.00000 0.00842 0.00840 2.12449 A12 2.07367 0.00001 0.00000 -0.00986 -0.00988 2.06379 A13 2.10452 -0.00007 0.00000 0.00205 0.00210 2.10662 A14 2.06959 0.00004 0.00000 -0.00983 -0.00985 2.05974 A15 2.10901 0.00004 0.00000 0.00780 0.00778 2.11679 A16 2.11054 -0.00027 0.00000 0.00637 0.00617 2.11670 A17 2.06460 0.00013 0.00000 -0.01249 -0.01239 2.05220 A18 2.10799 0.00014 0.00000 0.00617 0.00627 2.11425 A19 2.13460 0.00030 0.00000 0.02742 0.02294 2.15754 A20 2.11446 -0.00046 0.00000 0.01327 0.01254 2.12700 A21 1.75419 0.00168 0.00000 -0.04201 -0.04131 1.71287 A22 2.00672 0.00005 0.00000 -0.01412 -0.01552 1.99119 A23 1.46607 0.00017 0.00000 -0.09442 -0.09301 1.37307 A24 1.70172 -0.00145 0.00000 0.02920 0.02926 1.73098 A25 2.05190 0.00045 0.00000 0.04312 0.03855 2.09044 A26 2.03768 0.00055 0.00000 0.03770 0.03564 2.07332 A27 1.79345 -0.00262 0.00000 -0.04320 -0.04255 1.75090 A28 1.91065 -0.00025 0.00000 0.02539 0.02155 1.93220 A29 1.77063 -0.00049 0.00000 -0.07500 -0.07381 1.69681 A30 1.86383 0.00227 0.00000 -0.02232 -0.02186 1.84198 A31 2.08984 0.00444 0.00000 0.00244 0.00173 2.09157 A32 1.70917 -0.00165 0.00000 -0.00483 -0.00524 1.70393 A33 1.82836 0.00085 0.00000 0.00644 0.00570 1.83406 A34 2.14218 0.00043 0.00000 0.05614 0.05560 2.19778 D1 -0.05183 0.00076 0.00000 0.00178 0.00178 -0.05005 D2 -3.09590 0.00114 0.00000 0.02081 0.02053 -3.07537 D3 2.95065 0.00082 0.00000 -0.01100 -0.01076 2.93989 D4 -0.09342 0.00121 0.00000 0.00803 0.00800 -0.08543 D5 0.00809 -0.00062 0.00000 -0.00095 -0.00090 0.00718 D6 3.13802 -0.00031 0.00000 0.00345 0.00348 3.14150 D7 -2.99418 -0.00035 0.00000 0.01097 0.01085 -2.98333 D8 0.13576 -0.00004 0.00000 0.01537 0.01523 0.15099 D9 0.84607 0.00028 0.00000 -0.13398 -0.13576 0.71031 D10 -3.11278 0.00106 0.00000 0.00322 0.00416 -3.10863 D11 -1.07993 0.00235 0.00000 -0.03439 -0.03463 -1.11456 D12 -2.43741 0.00023 0.00000 -0.14742 -0.14904 -2.58645 D13 -0.11308 0.00101 0.00000 -0.01021 -0.00912 -0.12220 D14 1.91977 0.00230 0.00000 -0.04782 -0.04791 1.87187 D15 0.06817 -0.00042 0.00000 -0.00068 -0.00075 0.06743 D16 -3.08975 -0.00011 0.00000 -0.00107 -0.00113 -3.09088 D17 3.11271 -0.00083 0.00000 -0.01928 -0.01916 3.09355 D18 -0.04522 -0.00052 0.00000 -0.01968 -0.01954 -0.06476 D19 -0.62831 -0.00017 0.00000 0.17151 0.17229 -0.45602 D20 2.77530 0.00035 0.00000 0.04892 0.04896 2.82426 D21 0.93397 0.00115 0.00000 0.03695 0.03711 0.97108 D22 2.61204 0.00023 0.00000 0.19134 0.19199 2.80403 D23 -0.26753 0.00075 0.00000 0.06875 0.06866 -0.19888 D24 -2.10887 0.00155 0.00000 0.05678 0.05681 -2.05205 D25 -0.03886 -0.00010 0.00000 -0.00073 -0.00066 -0.03952 D26 3.11749 0.00014 0.00000 -0.00170 -0.00168 3.11582 D27 3.11950 -0.00042 0.00000 -0.00012 -0.00006 3.11944 D28 -0.00733 -0.00018 0.00000 -0.00109 -0.00108 -0.00840 D29 -0.00664 0.00027 0.00000 0.00085 0.00085 -0.00579 D30 -3.13649 0.00017 0.00000 -0.00200 -0.00202 -3.13852 D31 3.12055 0.00003 0.00000 0.00195 0.00199 3.12253 D32 -0.00931 -0.00007 0.00000 -0.00090 -0.00089 -0.01020 D33 0.02196 0.00011 0.00000 -0.00006 -0.00012 0.02184 D34 -3.10768 -0.00022 0.00000 -0.00445 -0.00454 -3.11222 D35 -3.13163 0.00021 0.00000 0.00273 0.00273 -3.12890 D36 0.02191 -0.00012 0.00000 -0.00166 -0.00168 0.02022 D37 -0.59488 -0.00059 0.00000 -0.03419 -0.03472 -0.62960 D38 1.53101 -0.00028 0.00000 -0.02038 -0.01730 1.51371 D39 -2.75411 -0.00013 0.00000 -0.04541 -0.04475 -2.79885 D40 1.12832 -0.00022 0.00000 0.00892 0.00866 1.13698 D41 -1.08764 -0.00030 0.00000 -0.05309 -0.05267 -1.14030 D42 -1.00103 0.00047 0.00000 0.00771 0.00644 -0.99459 D43 3.06620 0.00039 0.00000 -0.05430 -0.05489 3.01131 D44 -3.00127 0.00013 0.00000 0.01955 0.01874 -2.98254 D45 1.06595 0.00006 0.00000 -0.04246 -0.04259 1.02337 D46 -0.32498 -0.00062 0.00000 0.01812 0.01865 -0.30633 D47 1.65220 -0.00061 0.00000 0.04663 0.04710 1.69930 Item Value Threshold Converged? Maximum Force 0.037164 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.154864 0.001800 NO RMS Displacement 0.047561 0.001200 NO Predicted change in Energy= 4.575123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461525 -0.343502 -0.817346 2 6 0 0.742545 0.989907 -0.352195 3 6 0 1.943860 1.208434 0.436120 4 6 0 2.828740 0.204737 0.668416 5 6 0 2.562149 -1.121100 0.170797 6 6 0 1.425126 -1.385142 -0.527803 7 1 0 2.115159 2.214342 0.820587 8 1 0 3.741660 0.367197 1.237666 9 1 0 3.293492 -1.902975 0.378788 10 1 0 1.203297 -2.390988 -0.884016 11 6 0 -0.171753 2.011745 -0.527701 12 1 0 -0.910025 2.027146 -1.322287 13 1 0 -0.123592 2.927693 0.048930 14 6 0 -0.790717 -0.664609 -1.370438 15 1 0 -1.282085 0.038931 -2.042158 16 1 0 -0.978342 -1.690235 -1.682989 17 8 0 -1.817162 1.105158 0.419321 18 16 0 -2.027458 -0.349149 0.292010 19 8 0 -1.628855 -1.348069 1.250818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439903 0.000000 3 C 2.485357 1.453393 0.000000 4 C 2.848115 2.451601 1.358080 0.000000 5 C 2.448205 2.835636 2.424749 1.441021 0.000000 6 C 1.448232 2.477421 2.815114 2.434910 1.360361 7 H 3.458308 2.181450 1.090417 2.137958 3.427419 8 H 3.935411 3.451104 2.140617 1.088055 2.178184 9 H 3.447134 3.925613 3.391999 2.177689 1.090620 10 H 2.178731 3.453343 3.904745 3.433642 2.138159 11 C 2.456038 1.382352 2.459691 3.701207 4.216259 12 H 2.784975 2.178975 3.450644 4.611120 4.919018 13 H 3.434169 2.160118 2.716639 4.063806 4.860122 14 C 1.406104 2.474901 3.774898 4.244191 3.718265 15 H 2.164854 2.803472 4.232767 4.926822 4.584863 16 H 2.153194 3.451902 4.629489 4.859413 4.036770 17 O 2.969912 2.675934 3.762477 4.738904 4.918979 18 S 2.725020 3.143403 4.268278 4.902155 4.655651 19 O 3.107434 3.695852 4.468080 4.756107 4.333875 6 7 8 9 10 6 C 0.000000 7 H 3.905200 0.000000 8 H 3.399104 2.496278 0.000000 9 H 2.140293 4.305340 2.468240 0.000000 10 H 1.089873 4.994620 4.307251 2.490331 0.000000 11 C 3.753513 2.662497 4.597376 5.306098 4.626206 12 H 4.210444 3.711965 5.562999 6.000755 4.917125 13 H 4.618625 2.473122 4.786378 5.926266 5.560521 14 C 2.477733 4.640373 5.330035 4.612386 2.681992 15 H 3.413245 4.946613 6.008578 5.528823 3.663730 16 H 2.684063 5.575245 5.919601 4.748131 2.426718 17 O 4.196554 4.105417 5.666990 5.930370 4.800510 18 S 3.696715 4.900219 5.889833 5.543863 3.998740 19 O 3.534355 5.185895 5.637796 5.029698 3.696794 11 12 13 14 15 11 C 0.000000 12 H 1.084734 0.000000 13 H 1.083413 1.819258 0.000000 14 C 2.873359 2.694828 3.919732 0.000000 15 H 2.723676 2.147008 3.749627 1.089779 0.000000 16 H 3.961051 3.735464 5.005537 1.088485 1.792003 17 O 2.103835 2.169368 2.515353 2.718254 2.735329 18 S 3.112777 3.082432 3.797563 2.095895 2.480831 19 O 4.071195 4.304610 4.689615 2.835592 3.589946 16 17 18 19 16 H 0.000000 17 O 3.596880 0.000000 18 S 2.607638 1.474937 0.000000 19 O 3.024478 2.597146 1.440847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452516 -0.324139 0.828574 2 6 0 -0.747309 0.993968 0.329565 3 6 0 -1.944075 1.177291 -0.474485 4 6 0 -2.813000 0.156275 -0.690993 5 6 0 -2.533040 -1.153701 -0.159836 6 6 0 -1.399100 -1.385517 0.555022 7 1 0 -2.125456 2.171430 -0.884115 8 1 0 -3.722692 0.292683 -1.272125 9 1 0 -3.251696 -1.950284 -0.355899 10 1 0 -1.166933 -2.379559 0.936862 11 6 0 0.151313 2.032192 0.489139 12 1 0 0.881856 2.076453 1.289763 13 1 0 0.096073 2.933597 -0.109361 14 6 0 0.798762 -0.614822 1.400356 15 1 0 1.274213 0.111022 2.059685 16 1 0 0.997408 -1.630134 1.738706 17 8 0 1.817684 1.126467 -0.421351 18 16 0 2.046562 -0.321402 -0.257859 19 8 0 1.670568 -1.347974 -1.196377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7183078 0.8264373 0.6929522 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 342.6778567218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.013405 0.001327 -0.005201 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.520939582054E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9998 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 0.000340955 -0.001951868 -0.000040504 2 6 0.002651879 0.000640677 0.000981437 3 6 -0.001133798 0.001005732 -0.000847976 4 6 0.000504015 -0.001445952 0.000078937 5 6 0.000992526 0.000588236 0.000566825 6 6 -0.000981965 -0.000128462 -0.000532613 7 1 0.000055270 -0.000018142 -0.000035168 8 1 -0.000024348 0.000013543 0.000072793 9 1 -0.000081091 0.000007817 0.000025700 10 1 0.000061112 -0.000000554 -0.000013751 11 6 -0.016187382 -0.006384780 0.008947141 12 1 0.000438249 0.000341002 -0.000590450 13 1 0.000482828 0.000479464 -0.000582891 14 6 0.000832455 -0.000580827 -0.001566250 15 1 -0.000463810 0.000359143 0.000006884 16 1 -0.000083533 -0.000408083 0.000063669 17 8 0.013955574 0.011438113 -0.006838784 18 16 -0.000992621 -0.004006700 0.000325422 19 8 -0.000366315 0.000051641 -0.000020421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187382 RMS 0.003743046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015655582 RMS 0.001731326 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05725 0.00444 0.00779 0.00951 0.01159 Eigenvalues --- 0.01244 0.01798 0.01969 0.02218 0.02367 Eigenvalues --- 0.02486 0.02732 0.02924 0.03033 0.03388 Eigenvalues --- 0.04630 0.05042 0.05552 0.06322 0.06451 Eigenvalues --- 0.06697 0.08462 0.09916 0.10545 0.10949 Eigenvalues --- 0.11037 0.11147 0.11267 0.13787 0.14851 Eigenvalues --- 0.15031 0.15449 0.16548 0.25745 0.25755 Eigenvalues --- 0.26172 0.26263 0.26754 0.27227 0.27666 Eigenvalues --- 0.28042 0.29009 0.30742 0.38418 0.41233 Eigenvalues --- 0.47012 0.48159 0.51660 0.55265 0.59632 Eigenvalues --- 0.68910 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D22 R19 1 0.81847 0.28750 0.19299 0.18195 -0.17660 D9 R5 A23 D12 R3 1 -0.13198 -0.12695 -0.12580 -0.11932 -0.10349 RFO step: Lambda0=3.580744920D-03 Lambda=-2.57712617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04407072 RMS(Int)= 0.00218660 Iteration 2 RMS(Cart)= 0.00200888 RMS(Int)= 0.00088561 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00088561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72102 0.00185 0.00000 0.02896 0.02887 2.74989 R2 2.73676 -0.00025 0.00000 0.01786 0.01780 2.75456 R3 2.65715 0.00011 0.00000 -0.04626 -0.04633 2.61082 R4 2.74652 -0.00069 0.00000 0.01415 0.01409 2.76060 R5 2.61227 0.00254 0.00000 -0.02845 -0.02833 2.58394 R6 2.56640 0.00130 0.00000 -0.00910 -0.00903 2.55737 R7 2.06059 -0.00002 0.00000 0.00004 0.00004 2.06062 R8 2.72313 -0.00037 0.00000 0.01397 0.01411 2.73724 R9 2.05613 0.00002 0.00000 -0.00024 -0.00024 2.05588 R10 2.57071 0.00091 0.00000 -0.01059 -0.01052 2.56019 R11 2.06097 -0.00006 0.00000 -0.00039 -0.00039 2.06058 R12 2.05956 -0.00001 0.00000 -0.00001 -0.00001 2.05955 R13 2.04985 0.00014 0.00000 0.00046 0.00046 2.05032 R14 2.04735 0.00012 0.00000 -0.00009 -0.00009 2.04726 R15 3.97567 -0.01566 0.00000 0.06866 0.06873 4.04441 R16 2.05938 0.00044 0.00000 -0.00687 -0.00687 2.05252 R17 2.05694 0.00038 0.00000 -0.00827 -0.00827 2.04866 R18 3.96067 0.00019 0.00000 0.19711 0.19700 4.15767 R19 2.78723 0.00489 0.00000 -0.03483 -0.03488 2.75235 R20 2.72281 -0.00015 0.00000 -0.01769 -0.01769 2.70512 A1 2.06191 0.00016 0.00000 -0.00683 -0.00666 2.05525 A2 2.10872 -0.00086 0.00000 0.00610 0.00514 2.11386 A3 2.10243 0.00071 0.00000 0.00044 0.00124 2.10367 A4 2.06664 -0.00017 0.00000 -0.00563 -0.00558 2.06105 A5 2.11114 0.00015 0.00000 -0.00011 -0.00091 2.11023 A6 2.09950 0.00001 0.00000 0.00403 0.00466 2.10416 A7 2.11790 -0.00006 0.00000 0.00468 0.00451 2.12240 A8 2.04856 0.00007 0.00000 -0.00740 -0.00731 2.04125 A9 2.11661 0.00000 0.00000 0.00278 0.00287 2.11947 A10 2.09483 0.00022 0.00000 0.00233 0.00235 2.09718 A11 2.12449 -0.00014 0.00000 0.00350 0.00349 2.12797 A12 2.06379 -0.00008 0.00000 -0.00580 -0.00582 2.05798 A13 2.10662 0.00004 0.00000 0.00186 0.00187 2.10849 A14 2.05974 0.00001 0.00000 -0.00570 -0.00571 2.05402 A15 2.11679 -0.00005 0.00000 0.00387 0.00386 2.12065 A16 2.11670 -0.00016 0.00000 0.00451 0.00431 2.12101 A17 2.05220 0.00013 0.00000 -0.00782 -0.00773 2.04447 A18 2.11425 0.00003 0.00000 0.00335 0.00344 2.11769 A19 2.15754 0.00001 0.00000 0.01141 0.01029 2.16783 A20 2.12700 -0.00010 0.00000 0.00782 0.00812 2.13512 A21 1.71287 0.00082 0.00000 -0.02568 -0.02564 1.68723 A22 1.99119 -0.00005 0.00000 -0.01498 -0.01478 1.97641 A23 1.37307 0.00054 0.00000 -0.04518 -0.04469 1.32838 A24 1.73098 -0.00031 0.00000 0.03873 0.03874 1.76972 A25 2.09044 0.00017 0.00000 0.03719 0.03161 2.12205 A26 2.07332 0.00032 0.00000 0.03370 0.03081 2.10412 A27 1.75090 -0.00124 0.00000 -0.04618 -0.04574 1.70517 A28 1.93220 -0.00003 0.00000 0.02611 0.02159 1.95379 A29 1.69681 -0.00053 0.00000 -0.08262 -0.08152 1.61529 A30 1.84198 0.00111 0.00000 -0.02563 -0.02470 1.81728 A31 2.09157 0.00192 0.00000 0.00393 0.00323 2.09480 A32 1.70393 -0.00083 0.00000 -0.00576 -0.00648 1.69745 A33 1.83406 0.00061 0.00000 0.00418 0.00401 1.83807 A34 2.19778 0.00020 0.00000 0.04705 0.04678 2.24456 D1 -0.05005 0.00048 0.00000 0.01369 0.01368 -0.03638 D2 -3.07537 0.00062 0.00000 0.03024 0.03012 -3.04525 D3 2.93989 0.00058 0.00000 0.01156 0.01164 2.95153 D4 -0.08543 0.00072 0.00000 0.02811 0.02808 -0.05735 D5 0.00718 -0.00030 0.00000 -0.00274 -0.00281 0.00437 D6 3.14150 -0.00014 0.00000 0.00246 0.00241 -3.13928 D7 -2.98333 -0.00026 0.00000 -0.00114 -0.00114 -2.98447 D8 0.15099 -0.00010 0.00000 0.00406 0.00407 0.15507 D9 0.71031 -0.00013 0.00000 -0.14680 -0.14828 0.56203 D10 -3.10863 0.00059 0.00000 0.01729 0.01841 -3.09022 D11 -1.11456 0.00125 0.00000 -0.03068 -0.03044 -1.14500 D12 -2.58645 -0.00008 0.00000 -0.14958 -0.15105 -2.73750 D13 -0.12220 0.00064 0.00000 0.01450 0.01565 -0.10656 D14 1.87187 0.00130 0.00000 -0.03347 -0.03321 1.83866 D15 0.06743 -0.00040 0.00000 -0.01723 -0.01725 0.05018 D16 -3.09088 -0.00013 0.00000 -0.01283 -0.01282 -3.10371 D17 3.09355 -0.00053 0.00000 -0.03395 -0.03401 3.05953 D18 -0.06476 -0.00027 0.00000 -0.02955 -0.02959 -0.09435 D19 -0.45602 -0.00053 0.00000 0.11340 0.11357 -0.34245 D20 2.82426 0.00081 0.00000 0.07519 0.07519 2.89945 D21 0.97108 0.00066 0.00000 0.04294 0.04289 1.01398 D22 2.80403 -0.00037 0.00000 0.13091 0.13111 2.93514 D23 -0.19888 0.00097 0.00000 0.09270 0.09273 -0.10615 D24 -2.05205 0.00082 0.00000 0.06045 0.06043 -1.99162 D25 -0.03952 0.00007 0.00000 0.00945 0.00947 -0.03005 D26 3.11582 0.00018 0.00000 0.00718 0.00722 3.12304 D27 3.11944 -0.00020 0.00000 0.00497 0.00495 3.12439 D28 -0.00840 -0.00009 0.00000 0.00270 0.00269 -0.00571 D29 -0.00579 0.00011 0.00000 0.00161 0.00165 -0.00413 D30 -3.13852 0.00006 0.00000 -0.00086 -0.00083 -3.13935 D31 3.12253 0.00001 0.00000 0.00387 0.00389 3.12642 D32 -0.01020 -0.00004 0.00000 0.00140 0.00141 -0.00879 D33 0.02184 -0.00001 0.00000 -0.00506 -0.00504 0.01681 D34 -3.11222 -0.00018 0.00000 -0.01040 -0.01043 -3.12264 D35 -3.12890 0.00004 0.00000 -0.00255 -0.00251 -3.13141 D36 0.02022 -0.00012 0.00000 -0.00789 -0.00790 0.01232 D37 -0.62960 -0.00004 0.00000 -0.05952 -0.05952 -0.68912 D38 1.51371 -0.00013 0.00000 -0.04597 -0.04469 1.46902 D39 -2.79885 -0.00009 0.00000 -0.07119 -0.07110 -2.86995 D40 1.13698 -0.00022 0.00000 -0.01181 -0.01166 1.12532 D41 -1.14030 -0.00030 0.00000 -0.06315 -0.06252 -1.20282 D42 -0.99459 0.00008 0.00000 -0.01434 -0.01547 -1.01007 D43 3.01131 0.00001 0.00000 -0.06568 -0.06633 2.94498 D44 -2.98254 0.00002 0.00000 -0.00582 -0.00649 -2.98903 D45 1.02337 -0.00006 0.00000 -0.05715 -0.05735 0.96602 D46 -0.30633 -0.00005 0.00000 0.04621 0.04624 -0.26009 D47 1.69930 0.00014 0.00000 0.06957 0.06962 1.76892 Item Value Threshold Converged? Maximum Force 0.015656 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.151073 0.001800 NO RMS Displacement 0.044148 0.001200 NO Predicted change in Energy= 4.233685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466533 -0.339668 -0.856272 2 6 0 0.747947 1.007583 -0.383753 3 6 0 1.947165 1.216794 0.423828 4 6 0 2.811856 0.208760 0.683838 5 6 0 2.543000 -1.126198 0.190160 6 6 0 1.426422 -1.387400 -0.531295 7 1 0 2.120870 2.225979 0.798558 8 1 0 3.715158 0.362559 1.270330 9 1 0 3.265549 -1.908329 0.425085 10 1 0 1.206849 -2.392119 -0.892035 11 6 0 -0.160152 2.015581 -0.553974 12 1 0 -0.967244 1.993510 -1.278748 13 1 0 -0.082055 2.960462 -0.029780 14 6 0 -0.750311 -0.655718 -1.429144 15 1 0 -1.312415 0.071237 -2.008181 16 1 0 -0.968040 -1.672810 -1.734765 17 8 0 -1.771022 1.079485 0.499266 18 16 0 -2.003340 -0.350934 0.353455 19 8 0 -1.649208 -1.409254 1.249948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455181 0.000000 3 C 2.500700 1.460849 0.000000 4 C 2.858890 2.457150 1.353303 0.000000 5 C 2.454661 2.846860 2.428834 1.448487 0.000000 6 C 1.457649 2.493600 2.822279 2.437971 1.354795 7 H 3.472439 2.183407 1.090436 2.135367 3.432992 8 H 3.945773 3.457801 2.138243 1.087925 2.181082 9 H 3.455006 3.936379 3.391834 2.180564 1.090411 10 H 2.182179 3.467985 3.912010 3.438604 2.135182 11 C 2.455873 1.367362 2.456612 3.691830 4.210883 12 H 2.770906 2.171393 3.463500 4.617215 4.920577 13 H 3.445996 2.151263 2.713645 4.056578 4.862105 14 C 1.381586 2.470666 3.770435 4.230963 3.699918 15 H 2.158795 2.785786 4.225142 4.927016 4.596822 16 H 2.146397 3.457507 4.637646 4.865960 4.041228 17 O 2.976261 2.670224 3.721486 4.668511 4.855035 18 S 2.750244 3.155729 4.250790 4.858861 4.614857 19 O 3.171205 3.775770 4.529074 4.779074 4.333345 6 7 8 9 10 6 C 0.000000 7 H 3.912451 0.000000 8 H 3.398017 2.497330 0.000000 9 H 2.137386 4.306075 2.464451 0.000000 10 H 1.089866 5.002037 4.307631 2.491406 0.000000 11 C 3.754731 2.660201 4.591143 5.300099 4.627180 12 H 4.209379 3.729033 5.575185 6.003660 4.910190 13 H 4.629354 2.465458 4.781026 5.926084 5.572690 14 C 2.465696 4.637943 5.316433 4.597209 2.670964 15 H 3.436574 4.930329 6.009159 5.549525 3.696025 16 H 2.695042 5.582083 5.925004 4.758540 2.440849 17 O 4.167880 4.068273 5.586295 5.856585 4.780739 18 S 3.690571 4.883412 5.835320 5.494707 4.002874 19 O 3.554267 5.256631 5.649439 5.008424 3.702861 11 12 13 14 15 11 C 0.000000 12 H 1.084980 0.000000 13 H 1.083365 1.810657 0.000000 14 C 2.872289 2.662346 3.934659 0.000000 15 H 2.687545 2.084790 3.711533 1.086144 0.000000 16 H 3.956157 3.694571 5.015890 1.084106 1.798625 17 O 2.140208 2.154724 2.582745 2.787749 2.741200 18 S 3.133874 3.038751 3.847538 2.200144 2.496584 19 O 4.147399 4.293971 4.815401 2.924614 3.594537 16 17 18 19 16 H 0.000000 17 O 3.634667 0.000000 18 S 2.679527 1.456480 0.000000 19 O 3.072778 2.602343 1.431485 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457237 -0.307567 0.874991 2 6 0 -0.764092 1.012446 0.344937 3 6 0 -1.949865 1.157434 -0.495896 4 6 0 -2.780915 0.116594 -0.735555 5 6 0 -2.487422 -1.190688 -0.185107 6 6 0 -1.380879 -1.393173 0.569897 7 1 0 -2.142179 2.146460 -0.912901 8 1 0 -3.674484 0.222847 -1.346969 9 1 0 -3.183083 -2.000969 -0.405327 10 1 0 -1.142528 -2.376993 0.973746 11 6 0 0.112379 2.051054 0.495835 12 1 0 0.903102 2.078948 1.238237 13 1 0 0.020744 2.972841 -0.065939 14 6 0 0.754365 -0.567683 1.485842 15 1 0 1.283354 0.196064 2.048488 16 1 0 0.992459 -1.566003 1.835063 17 8 0 1.771426 1.120891 -0.485414 18 16 0 2.038882 -0.295953 -0.279608 19 8 0 1.733887 -1.396947 -1.142128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6732510 0.8285203 0.6967944 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 342.1710365510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009511 0.003238 -0.005970 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.473447721032E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 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 0.003176033 -0.000728921 0.002750560 2 6 0.002965984 -0.001179331 0.001389102 3 6 -0.001024030 0.001105389 -0.001772064 4 6 0.000294537 -0.001771240 -0.000075757 5 6 0.001107054 0.000998342 0.000684625 6 6 -0.000758409 0.000168587 -0.001169664 7 1 0.000034305 -0.000022674 -0.000027485 8 1 -0.000033083 0.000005290 0.000086731 9 1 -0.000090154 0.000014029 0.000048156 10 1 0.000020566 -0.000022877 0.000067452 11 6 -0.006103948 0.000467371 0.003106794 12 1 0.000868915 0.000544485 -0.000926784 13 1 0.000185510 0.000046642 -0.000044440 14 6 -0.000000943 -0.001337207 -0.004809283 15 1 -0.000581178 0.000390683 -0.000805725 16 1 -0.000212571 -0.000974381 -0.000327429 17 8 0.003380345 0.004696738 -0.001624112 18 16 -0.003183447 -0.001842314 0.002957847 19 8 -0.000045484 -0.000558612 0.000491478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103948 RMS 0.001771239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175883 RMS 0.000910576 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05113 0.00365 0.00767 0.00951 0.01153 Eigenvalues --- 0.01256 0.01793 0.01904 0.02089 0.02219 Eigenvalues --- 0.02473 0.02723 0.02922 0.03033 0.03382 Eigenvalues --- 0.04619 0.04967 0.05539 0.06297 0.06440 Eigenvalues --- 0.06673 0.08435 0.09907 0.10505 0.10949 Eigenvalues --- 0.11033 0.11147 0.11252 0.13654 0.14836 Eigenvalues --- 0.15029 0.15445 0.16538 0.25743 0.25753 Eigenvalues --- 0.26170 0.26262 0.26758 0.27227 0.27666 Eigenvalues --- 0.28042 0.29001 0.30783 0.38421 0.41219 Eigenvalues --- 0.47007 0.48162 0.51652 0.55274 0.59631 Eigenvalues --- 0.68910 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R19 D22 1 -0.82915 -0.30490 -0.17947 0.17059 -0.15945 A23 D9 R5 D12 R3 1 0.12219 0.12196 0.11932 0.10126 0.09645 RFO step: Lambda0=2.430761418D-04 Lambda=-9.61344913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02726539 RMS(Int)= 0.00081539 Iteration 2 RMS(Cart)= 0.00082309 RMS(Int)= 0.00036046 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00036046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74989 0.00131 0.00000 0.01206 0.01207 2.76197 R2 2.75456 -0.00041 0.00000 0.00501 0.00502 2.75958 R3 2.61082 0.00392 0.00000 -0.01298 -0.01303 2.59779 R4 2.76060 -0.00115 0.00000 -0.00112 -0.00114 2.75947 R5 2.58394 0.00342 0.00000 0.00087 0.00094 2.58488 R6 2.55737 0.00113 0.00000 0.00052 0.00052 2.55789 R7 2.06062 -0.00002 0.00000 -0.00010 -0.00010 2.06052 R8 2.73724 -0.00091 0.00000 0.00082 0.00084 2.73808 R9 2.05588 0.00002 0.00000 -0.00004 -0.00004 2.05585 R10 2.56019 0.00085 0.00000 -0.00125 -0.00123 2.55896 R11 2.06058 -0.00006 0.00000 -0.00045 -0.00045 2.06013 R12 2.05955 -0.00001 0.00000 -0.00013 -0.00013 2.05942 R13 2.05032 -0.00004 0.00000 -0.00072 -0.00072 2.04959 R14 2.04726 0.00003 0.00000 -0.00024 -0.00024 2.04703 R15 4.04441 -0.00313 0.00000 -0.00814 -0.00814 4.03627 R16 2.05252 0.00099 0.00000 -0.00456 -0.00456 2.04795 R17 2.04866 0.00105 0.00000 -0.00352 -0.00352 2.04515 R18 4.15767 0.00418 0.00000 0.15810 0.15809 4.31576 R19 2.75235 0.00352 0.00000 -0.00758 -0.00761 2.74474 R20 2.70512 0.00071 0.00000 -0.00977 -0.00977 2.69534 A1 2.05525 0.00005 0.00000 -0.00299 -0.00306 2.05219 A2 2.11386 -0.00033 0.00000 0.00739 0.00723 2.12109 A3 2.10367 0.00032 0.00000 -0.00150 -0.00148 2.10219 A4 2.06105 -0.00011 0.00000 -0.00063 -0.00073 2.06032 A5 2.11023 0.00038 0.00000 0.00097 0.00100 2.11123 A6 2.10416 -0.00027 0.00000 -0.00022 -0.00016 2.10399 A7 2.12240 0.00002 0.00000 0.00153 0.00146 2.12386 A8 2.04125 0.00002 0.00000 -0.00044 -0.00041 2.04084 A9 2.11947 -0.00003 0.00000 -0.00104 -0.00100 2.11847 A10 2.09718 0.00019 0.00000 0.00140 0.00136 2.09854 A11 2.12797 -0.00012 0.00000 -0.00051 -0.00050 2.12748 A12 2.05798 -0.00007 0.00000 -0.00085 -0.00083 2.05714 A13 2.10849 -0.00003 0.00000 0.00025 0.00024 2.10873 A14 2.05402 0.00003 0.00000 -0.00066 -0.00066 2.05337 A15 2.12065 0.00000 0.00000 0.00042 0.00043 2.12108 A16 2.12101 -0.00010 0.00000 0.00154 0.00151 2.12253 A17 2.04447 0.00011 0.00000 -0.00204 -0.00203 2.04245 A18 2.11769 0.00000 0.00000 0.00051 0.00052 2.11821 A19 2.16783 -0.00009 0.00000 0.00103 0.00102 2.16885 A20 2.13512 -0.00005 0.00000 -0.00007 -0.00013 2.13499 A21 1.68723 0.00047 0.00000 -0.00414 -0.00420 1.68302 A22 1.97641 0.00005 0.00000 -0.00239 -0.00245 1.97396 A23 1.32838 0.00055 0.00000 0.00425 0.00417 1.33255 A24 1.76972 -0.00013 0.00000 0.01577 0.01590 1.78563 A25 2.12205 0.00002 0.00000 0.01966 0.01735 2.13941 A26 2.10412 0.00021 0.00000 0.01333 0.01191 2.11604 A27 1.70517 -0.00061 0.00000 -0.03136 -0.03133 1.67384 A28 1.95379 -0.00018 0.00000 0.01444 0.01263 1.96641 A29 1.61529 -0.00016 0.00000 -0.05188 -0.05142 1.56387 A30 1.81728 0.00072 0.00000 -0.01579 -0.01542 1.80186 A31 2.09480 0.00103 0.00000 0.01365 0.01310 2.10790 A32 1.69745 -0.00046 0.00000 -0.00589 -0.00639 1.69107 A33 1.83807 0.00042 0.00000 -0.00341 -0.00330 1.83477 A34 2.24456 -0.00002 0.00000 0.03296 0.03305 2.27761 D1 -0.03638 0.00024 0.00000 0.02381 0.02379 -0.01258 D2 -3.04525 0.00016 0.00000 0.02286 0.02286 -3.02239 D3 2.95153 0.00052 0.00000 0.04489 0.04484 2.99637 D4 -0.05735 0.00044 0.00000 0.04394 0.04392 -0.01343 D5 0.00437 -0.00006 0.00000 -0.00692 -0.00694 -0.00257 D6 -3.13928 -0.00004 0.00000 -0.00403 -0.00407 3.13984 D7 -2.98447 -0.00028 0.00000 -0.02869 -0.02856 -3.01303 D8 0.15507 -0.00026 0.00000 -0.02580 -0.02569 0.12938 D9 0.56203 0.00012 0.00000 -0.09282 -0.09331 0.46872 D10 -3.09022 0.00016 0.00000 0.02066 0.02107 -3.06914 D11 -1.14500 0.00070 0.00000 -0.01515 -0.01493 -1.15992 D12 -2.73750 0.00038 0.00000 -0.07126 -0.07177 -2.80927 D13 -0.10656 0.00042 0.00000 0.04222 0.04261 -0.06394 D14 1.83866 0.00096 0.00000 0.00641 0.00662 1.84528 D15 0.05018 -0.00031 0.00000 -0.02797 -0.02795 0.02223 D16 -3.10371 -0.00012 0.00000 -0.02291 -0.02289 -3.12660 D17 3.05953 -0.00017 0.00000 -0.02692 -0.02693 3.03261 D18 -0.09435 0.00001 0.00000 -0.02186 -0.02187 -0.11623 D19 -0.34245 -0.00090 0.00000 0.01282 0.01277 -0.32968 D20 2.89945 0.00025 0.00000 0.03159 0.03150 2.93095 D21 1.01398 0.00009 0.00000 0.01515 0.01496 1.02894 D22 2.93514 -0.00099 0.00000 0.01187 0.01186 2.94700 D23 -0.10615 0.00016 0.00000 0.03063 0.03059 -0.07556 D24 -1.99162 0.00000 0.00000 0.01420 0.01405 -1.97757 D25 -0.03005 0.00016 0.00000 0.01396 0.01396 -0.01609 D26 3.12304 0.00017 0.00000 0.01009 0.01010 3.13314 D27 3.12439 -0.00003 0.00000 0.00867 0.00867 3.13306 D28 -0.00571 -0.00002 0.00000 0.00480 0.00482 -0.00090 D29 -0.00413 0.00002 0.00000 0.00413 0.00415 0.00002 D30 -3.13935 0.00000 0.00000 0.00187 0.00191 -3.13744 D31 3.12642 0.00001 0.00000 0.00785 0.00785 3.13428 D32 -0.00879 -0.00001 0.00000 0.00559 0.00561 -0.00318 D33 0.01681 -0.00008 0.00000 -0.00754 -0.00749 0.00932 D34 -3.12264 -0.00011 0.00000 -0.01054 -0.01049 -3.13313 D35 -3.13141 -0.00006 0.00000 -0.00519 -0.00516 -3.13657 D36 0.01232 -0.00009 0.00000 -0.00819 -0.00816 0.00416 D37 -0.68912 0.00024 0.00000 -0.04783 -0.04789 -0.73701 D38 1.46902 0.00003 0.00000 -0.04597 -0.04603 1.42299 D39 -2.86995 0.00018 0.00000 -0.05088 -0.05091 -2.92087 D40 1.12532 -0.00032 0.00000 -0.03147 -0.03117 1.09415 D41 -1.20282 -0.00025 0.00000 -0.06411 -0.06372 -1.26654 D42 -1.01007 -0.00022 0.00000 -0.03739 -0.03777 -1.04783 D43 2.94498 -0.00015 0.00000 -0.07003 -0.07032 2.87466 D44 -2.98903 -0.00009 0.00000 -0.03475 -0.03488 -3.02391 D45 0.96602 -0.00002 0.00000 -0.06739 -0.06743 0.89858 D46 -0.26009 -0.00011 0.00000 0.04955 0.04958 -0.21052 D47 1.76892 0.00002 0.00000 0.05687 0.05681 1.82573 Item Value Threshold Converged? Maximum Force 0.004176 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.150601 0.001800 NO RMS Displacement 0.027149 0.001200 NO Predicted change in Energy=-4.001464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470478 -0.341603 -0.864480 2 6 0 0.749840 1.011564 -0.387951 3 6 0 1.956441 1.224310 0.406511 4 6 0 2.814747 0.214116 0.680349 5 6 0 2.541647 -1.125602 0.200795 6 6 0 1.429601 -1.389301 -0.525509 7 1 0 2.139575 2.237762 0.764710 8 1 0 3.718583 0.370417 1.265321 9 1 0 3.259139 -1.907908 0.449155 10 1 0 1.211513 -2.395087 -0.883971 11 6 0 -0.165540 2.015851 -0.544561 12 1 0 -0.986899 1.988573 -1.252359 13 1 0 -0.071307 2.969459 -0.039427 14 6 0 -0.722021 -0.658436 -1.470561 15 1 0 -1.317935 0.072899 -2.003951 16 1 0 -0.950876 -1.675336 -1.761757 17 8 0 -1.741573 1.075544 0.548150 18 16 0 -2.018945 -0.340484 0.382181 19 8 0 -1.728903 -1.447218 1.233878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461569 0.000000 3 C 2.505113 1.460246 0.000000 4 C 2.861978 2.457851 1.353576 0.000000 5 C 2.457480 2.850381 2.430405 1.448930 0.000000 6 C 1.460304 2.499030 2.824391 2.437964 1.354143 7 H 3.477538 2.182557 1.090381 2.134975 3.433931 8 H 3.948824 3.458007 2.138184 1.087906 2.180932 9 H 3.457684 3.939625 3.392584 2.180348 1.090174 10 H 2.183188 3.473391 3.914115 3.438807 2.134845 11 C 2.462612 1.367860 2.456396 3.691716 4.213448 12 H 2.775629 2.172098 3.463986 4.619153 4.925482 13 H 3.455051 2.151535 2.712226 4.054541 4.863616 14 C 1.374689 2.475342 3.773896 4.230425 3.696377 15 H 2.160701 2.787157 4.225828 4.929957 4.603660 16 H 2.145739 3.463988 4.643472 4.869685 4.043703 17 O 2.982784 2.662239 3.703715 4.638922 4.828217 18 S 2.784132 3.176052 4.272338 4.874533 4.631233 19 O 3.234620 3.849689 4.626377 4.869413 4.405485 6 7 8 9 10 6 C 0.000000 7 H 3.914628 0.000000 8 H 3.397516 2.496168 0.000000 9 H 2.136851 4.305761 2.463327 0.000000 10 H 1.089799 5.004272 4.307303 2.491453 0.000000 11 C 3.760306 2.660261 4.590156 5.302054 4.633341 12 H 4.216374 3.729008 5.576621 6.008872 4.917845 13 H 4.635492 2.463740 4.777097 5.926153 5.580075 14 C 2.461049 4.644689 5.316253 4.593052 2.664320 15 H 3.445689 4.930162 6.011919 5.557961 3.707212 16 H 2.697553 5.589836 5.928925 4.760929 2.442228 17 O 4.157469 4.057211 5.552013 5.823908 4.776711 18 S 3.717040 4.907848 5.848465 5.506312 4.032418 19 O 3.615929 5.363238 5.742812 5.070363 3.745636 11 12 13 14 15 11 C 0.000000 12 H 1.084598 0.000000 13 H 1.083240 1.808771 0.000000 14 C 2.884261 2.669162 3.953884 0.000000 15 H 2.689405 2.084294 3.715306 1.083729 0.000000 16 H 3.965247 3.699326 5.031321 1.082246 1.802697 17 O 2.135902 2.155224 2.592673 2.849801 2.774525 18 S 3.137878 3.026771 3.863518 2.283804 2.521096 19 O 4.195211 4.305416 4.886305 2.991652 3.600443 16 17 18 19 16 H 0.000000 17 O 3.678072 0.000000 18 S 2.742093 1.452452 0.000000 19 O 3.103416 2.614328 1.426315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471068 -0.317020 0.881852 2 6 0 -0.784609 1.007850 0.350255 3 6 0 -1.971496 1.147756 -0.488817 4 6 0 -2.782275 0.096955 -0.754567 5 6 0 -2.475586 -1.214621 -0.220611 6 6 0 -1.379006 -1.411299 0.549150 7 1 0 -2.180218 2.140969 -0.887433 8 1 0 -3.671563 0.199035 -1.372861 9 1 0 -3.155013 -2.031601 -0.464337 10 1 0 -1.135667 -2.395511 0.948869 11 6 0 0.087247 2.051023 0.500913 12 1 0 0.885335 2.078745 1.234833 13 1 0 -0.025633 2.982964 -0.039599 14 6 0 0.711789 -0.567699 1.535901 15 1 0 1.262307 0.203236 2.062264 16 1 0 0.968506 -1.564843 1.869152 17 8 0 1.732148 1.135674 -0.508300 18 16 0 2.056244 -0.262407 -0.284812 19 8 0 1.835612 -1.407193 -1.106494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559139 0.8186384 0.6898311 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 341.3142891859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000254 0.004350 -0.006023 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.519781671380E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 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 0.001265211 0.000367788 0.001010173 2 6 -0.001296797 0.000538867 -0.000135665 3 6 0.000427253 -0.000034485 -0.000425681 4 6 -0.000240781 0.000150591 -0.000106365 5 6 -0.000082226 0.000074682 -0.000113359 6 6 0.000279212 0.000137325 -0.000352343 7 1 -0.000007063 -0.000017626 0.000053365 8 1 0.000005289 0.000031171 -0.000024362 9 1 -0.000012893 -0.000007939 -0.000025400 10 1 -0.000014869 -0.000024503 0.000132893 11 6 0.000818657 -0.000840203 0.000298276 12 1 0.000679078 0.000214588 -0.000485733 13 1 -0.000177612 -0.000415134 0.000496086 14 6 0.000422701 -0.000275222 -0.001103732 15 1 0.000000975 0.000227262 -0.001137953 16 1 0.000019709 -0.000683707 -0.000788024 17 8 -0.000453592 -0.000616560 -0.000168451 18 16 -0.001872878 0.001558301 0.002285561 19 8 0.000240628 -0.000385197 0.000590714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285561 RMS 0.000653864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051641 RMS 0.000445018 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05253 0.00503 0.00764 0.01002 0.01157 Eigenvalues --- 0.01308 0.01748 0.01865 0.02029 0.02219 Eigenvalues --- 0.02470 0.02717 0.02925 0.03030 0.03373 Eigenvalues --- 0.04630 0.04902 0.05530 0.06268 0.06439 Eigenvalues --- 0.06664 0.08359 0.09896 0.10396 0.10948 Eigenvalues --- 0.11024 0.11145 0.11203 0.13496 0.14827 Eigenvalues --- 0.15028 0.15434 0.16531 0.25742 0.25751 Eigenvalues --- 0.26168 0.26261 0.26760 0.27224 0.27661 Eigenvalues --- 0.28041 0.28983 0.30765 0.38402 0.41193 Eigenvalues --- 0.46998 0.48153 0.51594 0.55263 0.59627 Eigenvalues --- 0.68907 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D19 D22 1 -0.81861 -0.33694 0.17385 -0.17315 -0.15182 D9 R5 A23 D12 R3 1 0.13130 0.12000 0.11669 0.10637 0.09827 RFO step: Lambda0=1.685033760D-05 Lambda=-2.24493795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01384896 RMS(Int)= 0.00009294 Iteration 2 RMS(Cart)= 0.00011824 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76197 -0.00031 0.00000 -0.00170 -0.00169 2.76028 R2 2.75958 -0.00007 0.00000 0.00115 0.00115 2.76073 R3 2.59779 0.00127 0.00000 -0.00079 -0.00079 2.59700 R4 2.75947 -0.00005 0.00000 0.00006 0.00006 2.75953 R5 2.58488 -0.00135 0.00000 -0.00101 -0.00101 2.58387 R6 2.55789 -0.00035 0.00000 -0.00086 -0.00086 2.55703 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.73808 -0.00010 0.00000 0.00008 0.00007 2.73816 R9 2.05585 0.00000 0.00000 -0.00006 -0.00006 2.05578 R10 2.55896 -0.00020 0.00000 -0.00093 -0.00094 2.55802 R11 2.06013 -0.00001 0.00000 -0.00007 -0.00007 2.06006 R12 2.05942 -0.00002 0.00000 -0.00007 -0.00007 2.05935 R13 2.04959 -0.00020 0.00000 -0.00046 -0.00046 2.04913 R14 2.04703 -0.00015 0.00000 0.00014 0.00014 2.04717 R15 4.03627 0.00041 0.00000 -0.03101 -0.03102 4.00525 R16 2.04795 0.00071 0.00000 -0.00023 -0.00023 2.04772 R17 2.04515 0.00085 0.00000 0.00109 0.00109 2.04624 R18 4.31576 0.00305 0.00000 0.04791 0.04792 4.36368 R19 2.74474 -0.00068 0.00000 -0.00408 -0.00409 2.74064 R20 2.69534 0.00070 0.00000 -0.00106 -0.00106 2.69428 A1 2.05219 0.00003 0.00000 -0.00046 -0.00049 2.05171 A2 2.12109 -0.00018 0.00000 0.00310 0.00310 2.12419 A3 2.10219 0.00016 0.00000 -0.00149 -0.00152 2.10067 A4 2.06032 -0.00002 0.00000 0.00035 0.00034 2.06066 A5 2.11123 0.00025 0.00000 0.00161 0.00163 2.11286 A6 2.10399 -0.00021 0.00000 -0.00132 -0.00133 2.10266 A7 2.12386 0.00002 0.00000 0.00024 0.00024 2.12410 A8 2.04084 0.00001 0.00000 -0.00009 -0.00009 2.04075 A9 2.11847 -0.00003 0.00000 -0.00016 -0.00016 2.11831 A10 2.09854 0.00002 0.00000 -0.00018 -0.00018 2.09836 A11 2.12748 -0.00004 0.00000 0.00015 0.00016 2.12763 A12 2.05714 0.00002 0.00000 0.00003 0.00004 2.05718 A13 2.10873 -0.00001 0.00000 -0.00015 -0.00015 2.10858 A14 2.05337 0.00003 0.00000 -0.00004 -0.00003 2.05333 A15 2.12108 -0.00002 0.00000 0.00019 0.00019 2.12127 A16 2.12253 -0.00004 0.00000 0.00027 0.00027 2.12280 A17 2.04245 0.00007 0.00000 -0.00022 -0.00022 2.04223 A18 2.11821 -0.00004 0.00000 -0.00005 -0.00005 2.11816 A19 2.16885 -0.00012 0.00000 -0.00188 -0.00197 2.16688 A20 2.13499 -0.00009 0.00000 -0.00158 -0.00159 2.13340 A21 1.68302 0.00061 0.00000 0.00820 0.00824 1.69127 A22 1.97396 0.00018 0.00000 0.00212 0.00214 1.97611 A23 1.33255 0.00021 0.00000 0.01640 0.01640 1.34895 A24 1.78563 -0.00058 0.00000 -0.01309 -0.01308 1.77254 A25 2.13941 -0.00007 0.00000 0.00511 0.00507 2.14448 A26 2.11604 0.00000 0.00000 0.00072 0.00071 2.11675 A27 1.67384 -0.00014 0.00000 -0.00552 -0.00554 1.66829 A28 1.96641 -0.00020 0.00000 -0.00202 -0.00203 1.96438 A29 1.56387 0.00029 0.00000 -0.00689 -0.00685 1.55702 A30 1.80186 0.00060 0.00000 0.00267 0.00268 1.80454 A31 2.10790 0.00023 0.00000 0.00762 0.00756 2.11546 A32 1.69107 -0.00037 0.00000 -0.00256 -0.00260 1.68847 A33 1.83477 0.00042 0.00000 -0.00232 -0.00231 1.83246 A34 2.27761 -0.00023 0.00000 0.00699 0.00701 2.28462 D1 -0.01258 0.00006 0.00000 0.01026 0.01026 -0.00233 D2 -3.02239 -0.00004 0.00000 0.00486 0.00485 -3.01754 D3 2.99637 0.00017 0.00000 0.01989 0.01988 3.01625 D4 -0.01343 0.00008 0.00000 0.01448 0.01447 0.00104 D5 -0.00257 -0.00005 0.00000 -0.00879 -0.00879 -0.01136 D6 3.13984 -0.00005 0.00000 -0.00822 -0.00822 3.13162 D7 -3.01303 -0.00014 0.00000 -0.01867 -0.01865 -3.03168 D8 0.12938 -0.00014 0.00000 -0.01810 -0.01808 0.11130 D9 0.46872 0.00058 0.00000 -0.00555 -0.00557 0.46315 D10 -3.06914 -0.00029 0.00000 0.00581 0.00582 -3.06332 D11 -1.15992 0.00034 0.00000 0.00553 0.00554 -1.15439 D12 -2.80927 0.00069 0.00000 0.00444 0.00441 -2.80485 D13 -0.06394 -0.00018 0.00000 0.01579 0.01580 -0.04814 D14 1.84528 0.00045 0.00000 0.01552 0.01552 1.86080 D15 0.02223 -0.00003 0.00000 -0.00564 -0.00564 0.01660 D16 -3.12660 -0.00003 0.00000 -0.00671 -0.00671 -3.13331 D17 3.03261 0.00010 0.00000 -0.00004 -0.00003 3.03257 D18 -0.11623 0.00010 0.00000 -0.00111 -0.00111 -0.11733 D19 -0.32968 -0.00056 0.00000 -0.02649 -0.02649 -0.35617 D20 2.93095 -0.00021 0.00000 -0.01190 -0.01191 2.91905 D21 1.02894 0.00010 0.00000 -0.00107 -0.00110 1.02784 D22 2.94700 -0.00068 0.00000 -0.03216 -0.03216 2.91483 D23 -0.07556 -0.00032 0.00000 -0.01757 -0.01758 -0.09314 D24 -1.97757 -0.00001 0.00000 -0.00674 -0.00677 -1.98435 D25 -0.01609 0.00000 0.00000 -0.00108 -0.00108 -0.01717 D26 3.13314 -0.00001 0.00000 -0.00251 -0.00252 3.13062 D27 3.13306 -0.00001 0.00000 0.00004 0.00004 3.13310 D28 -0.00090 -0.00001 0.00000 -0.00140 -0.00140 -0.00230 D29 0.00002 0.00001 0.00000 0.00296 0.00296 0.00298 D30 -3.13744 0.00001 0.00000 0.00274 0.00274 -3.13470 D31 3.13428 0.00002 0.00000 0.00434 0.00434 3.13861 D32 -0.00318 0.00001 0.00000 0.00412 0.00412 0.00094 D33 0.00932 0.00002 0.00000 0.00218 0.00218 0.01150 D34 -3.13313 0.00002 0.00000 0.00158 0.00159 -3.13154 D35 -3.13657 0.00002 0.00000 0.00241 0.00241 -3.13416 D36 0.00416 0.00002 0.00000 0.00181 0.00182 0.00598 D37 -0.73701 0.00023 0.00000 -0.00728 -0.00737 -0.74438 D38 1.42299 -0.00003 0.00000 -0.01144 -0.01132 1.41166 D39 -2.92087 0.00029 0.00000 -0.00463 -0.00467 -2.92554 D40 1.09415 -0.00021 0.00000 -0.01447 -0.01444 1.07970 D41 -1.26654 0.00005 0.00000 -0.02003 -0.02000 -1.28655 D42 -1.04783 -0.00016 0.00000 -0.01847 -0.01848 -1.06632 D43 2.87466 0.00009 0.00000 -0.02403 -0.02404 2.85062 D44 -3.02391 -0.00009 0.00000 -0.01490 -0.01489 -3.03881 D45 0.89858 0.00017 0.00000 -0.02046 -0.02045 0.87813 D46 -0.21052 -0.00028 0.00000 0.01276 0.01281 -0.19771 D47 1.82573 -0.00018 0.00000 0.01079 0.01079 1.83652 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.084932 0.001800 NO RMS Displacement 0.013876 0.001200 NO Predicted change in Energy=-1.050257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471072 -0.344241 -0.859924 2 6 0 0.747261 1.007911 -0.381411 3 6 0 1.959290 1.224714 0.403697 4 6 0 2.821962 0.217529 0.672609 5 6 0 2.547904 -1.123866 0.198200 6 6 0 1.432532 -1.390638 -0.520925 7 1 0 2.143102 2.239362 0.758151 8 1 0 3.730887 0.377406 1.248599 9 1 0 3.267859 -1.904498 0.444526 10 1 0 1.212915 -2.397875 -0.874224 11 6 0 -0.170314 2.010464 -0.531477 12 1 0 -0.979528 1.992088 -1.253045 13 1 0 -0.080303 2.958275 -0.014639 14 6 0 -0.714034 -0.663672 -1.478075 15 1 0 -1.311387 0.063074 -2.015865 16 1 0 -0.941361 -1.682542 -1.765703 17 8 0 -1.739371 1.083819 0.550929 18 16 0 -2.037076 -0.325742 0.384071 19 8 0 -1.773847 -1.442050 1.231028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460675 0.000000 3 C 2.504626 1.460278 0.000000 4 C 2.861980 2.457650 1.353121 0.000000 5 C 2.457778 2.850041 2.429922 1.448970 0.000000 6 C 1.460915 2.498420 2.823556 2.437466 1.353648 7 H 3.476903 2.182531 1.090382 2.134473 3.433468 8 H 3.948802 3.457816 2.137837 1.087874 2.180964 9 H 3.458035 3.939252 3.392047 2.180331 1.090137 10 H 2.183563 3.472618 3.913223 3.438323 2.134335 11 C 2.462497 1.367325 2.455029 3.690278 4.212500 12 H 2.777988 2.170288 3.459814 4.616116 4.925246 13 H 3.453278 2.150186 2.709277 4.050573 4.859696 14 C 1.374272 2.476337 3.775412 4.231457 3.696203 15 H 2.163161 2.793240 4.230960 4.933186 4.604892 16 H 2.146265 3.465004 4.644590 4.870137 4.042771 17 O 2.985954 2.656757 3.704271 4.644462 4.835185 18 S 2.799762 3.180743 4.286635 4.897821 4.657637 19 O 3.258362 3.867590 4.661805 4.918078 4.454829 6 7 8 9 10 6 C 0.000000 7 H 3.913801 0.000000 8 H 3.397003 2.495692 0.000000 9 H 2.136486 4.305230 2.463333 0.000000 10 H 1.089760 5.003384 4.306825 2.491047 0.000000 11 C 3.759884 2.658463 4.588564 5.300994 4.632953 12 H 4.218634 3.722482 5.572561 6.008779 4.921594 13 H 4.632282 2.461213 4.773031 5.921788 5.576705 14 C 2.460155 4.646669 5.317511 4.592550 2.661810 15 H 3.446334 4.936080 6.014986 5.558269 3.705633 16 H 2.696303 5.591519 5.929528 4.759402 2.438717 17 O 4.163265 4.056084 5.559630 5.832127 4.782180 18 S 3.740481 4.918697 5.874625 5.535202 4.054563 19 O 3.654155 5.396192 5.797657 5.123597 3.777093 11 12 13 14 15 11 C 0.000000 12 H 1.084355 0.000000 13 H 1.083313 1.809909 0.000000 14 C 2.888370 2.678467 3.957494 0.000000 15 H 2.701441 2.100742 3.728627 1.083609 0.000000 16 H 3.969399 3.710416 5.034365 1.082823 1.801854 17 O 2.119485 2.157924 2.566312 2.867385 2.795268 18 S 3.127441 3.028348 3.843526 2.309161 2.537222 19 O 4.194949 4.312176 4.876744 3.011365 3.608543 16 17 18 19 16 H 0.000000 17 O 3.695451 0.000000 18 S 2.768217 1.450286 0.000000 19 O 3.119498 2.616053 1.425752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479676 -0.330218 0.873688 2 6 0 -0.786705 0.998876 0.351371 3 6 0 -1.976805 1.151984 -0.480873 4 6 0 -2.792734 0.107635 -0.753880 5 6 0 -2.488072 -1.210890 -0.236013 6 6 0 -1.390355 -1.419064 0.528214 7 1 0 -2.183954 2.150299 -0.867383 8 1 0 -3.685576 0.220058 -1.365160 9 1 0 -3.170376 -2.023128 -0.487268 10 1 0 -1.147670 -2.408692 0.914630 11 6 0 0.088481 2.037719 0.507679 12 1 0 0.871466 2.066545 1.257298 13 1 0 -0.016780 2.968750 -0.036076 14 6 0 0.693185 -0.590900 1.540819 15 1 0 1.244529 0.170099 2.080363 16 1 0 0.946338 -1.593466 1.862192 17 8 0 1.727428 1.143127 -0.495204 18 16 0 2.069161 -0.250109 -0.282030 19 8 0 1.876514 -1.395572 -1.108814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6609618 0.8113678 0.6848644 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 341.0083952237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004666 0.001963 -0.000622 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532973170726E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9998 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 0.000364983 -0.000280024 -0.000263227 2 6 -0.000140632 0.000141689 0.000062866 3 6 -0.000060187 0.000168239 -0.000012879 4 6 0.000172146 -0.000114850 -0.000042598 5 6 0.000184843 0.000036028 0.000107729 6 6 -0.000169576 -0.000021816 -0.000206805 7 1 -0.000026065 -0.000013291 0.000070932 8 1 0.000011545 0.000011713 -0.000006795 9 1 0.000002293 -0.000004626 -0.000018263 10 1 -0.000001440 -0.000014763 0.000035018 11 6 0.000521073 0.000151065 -0.000404578 12 1 0.000185908 0.000091205 -0.000133442 13 1 -0.000202767 -0.000234615 0.000300117 14 6 0.000246322 -0.000105881 -0.000191587 15 1 0.000209796 0.000158879 -0.000410458 16 1 0.000097870 -0.000199500 -0.000461948 17 8 -0.000577262 0.000288902 0.000036855 18 16 -0.001008514 -0.000075977 0.001299045 19 8 0.000189665 0.000017620 0.000240017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299045 RMS 0.000298091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623139 RMS 0.000211951 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05247 0.00741 0.00891 0.01021 0.01155 Eigenvalues --- 0.01335 0.01582 0.01840 0.01997 0.02220 Eigenvalues --- 0.02469 0.02692 0.02904 0.03026 0.03371 Eigenvalues --- 0.04605 0.04795 0.05531 0.06262 0.06444 Eigenvalues --- 0.06658 0.08172 0.09827 0.10142 0.10947 Eigenvalues --- 0.11012 0.11138 0.11168 0.13406 0.14827 Eigenvalues --- 0.15028 0.15425 0.16524 0.25743 0.25751 Eigenvalues --- 0.26167 0.26261 0.26758 0.27218 0.27653 Eigenvalues --- 0.28041 0.28970 0.30726 0.38397 0.41178 Eigenvalues --- 0.46994 0.48140 0.51578 0.55259 0.59626 Eigenvalues --- 0.68900 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D19 D9 1 -0.79679 -0.38283 0.17694 -0.15427 0.14547 D22 R5 D12 A23 R3 1 -0.12839 0.11945 0.11117 0.10443 0.10227 RFO step: Lambda0=9.212396554D-06 Lambda=-6.41755205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00664587 RMS(Int)= 0.00002948 Iteration 2 RMS(Cart)= 0.00002792 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76028 0.00018 0.00000 -0.00013 -0.00012 2.76015 R2 2.76073 -0.00001 0.00000 -0.00023 -0.00023 2.76050 R3 2.59700 0.00018 0.00000 -0.00112 -0.00112 2.59588 R4 2.75953 0.00008 0.00000 -0.00095 -0.00096 2.75857 R5 2.58387 -0.00003 0.00000 0.00167 0.00167 2.58554 R6 2.55703 0.00019 0.00000 0.00084 0.00084 2.55787 R7 2.06052 0.00001 0.00000 -0.00005 -0.00005 2.06048 R8 2.73816 0.00002 0.00000 -0.00057 -0.00057 2.73759 R9 2.05578 0.00001 0.00000 -0.00009 -0.00009 2.05569 R10 2.55802 0.00022 0.00000 0.00066 0.00066 2.55868 R11 2.06006 0.00000 0.00000 -0.00005 -0.00005 2.06001 R12 2.05935 0.00000 0.00000 -0.00012 -0.00012 2.05923 R13 2.04913 -0.00005 0.00000 0.00000 0.00000 2.04913 R14 2.04717 -0.00008 0.00000 -0.00003 -0.00003 2.04713 R15 4.00525 0.00049 0.00000 -0.02185 -0.02185 3.98339 R16 2.04772 0.00019 0.00000 -0.00044 -0.00044 2.04728 R17 2.04624 0.00029 0.00000 -0.00034 -0.00034 2.04590 R18 4.36368 0.00162 0.00000 0.02605 0.02605 4.38973 R19 2.74064 0.00025 0.00000 0.00220 0.00219 2.74284 R20 2.69428 0.00016 0.00000 -0.00081 -0.00081 2.69347 A1 2.05171 0.00003 0.00000 -0.00027 -0.00028 2.05143 A2 2.12419 -0.00007 0.00000 -0.00028 -0.00028 2.12391 A3 2.10067 0.00004 0.00000 0.00062 0.00062 2.10129 A4 2.06066 -0.00002 0.00000 0.00057 0.00057 2.06123 A5 2.11286 0.00000 0.00000 -0.00106 -0.00106 2.11180 A6 2.10266 0.00002 0.00000 0.00064 0.00065 2.10331 A7 2.12410 -0.00001 0.00000 -0.00023 -0.00024 2.12386 A8 2.04075 0.00002 0.00000 0.00047 0.00047 2.04122 A9 2.11831 -0.00001 0.00000 -0.00025 -0.00025 2.11806 A10 2.09836 0.00000 0.00000 -0.00015 -0.00015 2.09821 A11 2.12763 -0.00001 0.00000 -0.00020 -0.00020 2.12743 A12 2.05718 0.00001 0.00000 0.00035 0.00035 2.05753 A13 2.10858 0.00000 0.00000 0.00007 0.00007 2.10865 A14 2.05333 0.00001 0.00000 0.00022 0.00022 2.05355 A15 2.12127 -0.00001 0.00000 -0.00029 -0.00029 2.12098 A16 2.12280 -0.00001 0.00000 -0.00009 -0.00009 2.12271 A17 2.04223 0.00002 0.00000 0.00026 0.00026 2.04249 A18 2.11816 -0.00002 0.00000 -0.00017 -0.00017 2.11799 A19 2.16688 -0.00007 0.00000 -0.00172 -0.00177 2.16511 A20 2.13340 0.00003 0.00000 -0.00022 -0.00021 2.13319 A21 1.69127 0.00032 0.00000 0.00630 0.00631 1.69758 A22 1.97611 0.00004 0.00000 0.00129 0.00132 1.97743 A23 1.34895 0.00006 0.00000 0.01160 0.01162 1.36057 A24 1.77254 -0.00042 0.00000 -0.01336 -0.01337 1.75917 A25 2.14448 -0.00004 0.00000 0.00080 0.00078 2.14526 A26 2.11675 -0.00012 0.00000 0.00079 0.00080 2.11754 A27 1.66829 0.00010 0.00000 -0.00295 -0.00294 1.66535 A28 1.96438 -0.00001 0.00000 0.00004 0.00004 1.96442 A29 1.55702 0.00009 0.00000 -0.00587 -0.00587 1.55115 A30 1.80454 0.00029 0.00000 0.00441 0.00440 1.80895 A31 2.11546 -0.00004 0.00000 0.00215 0.00213 2.11760 A32 1.68847 -0.00018 0.00000 -0.00332 -0.00334 1.68513 A33 1.83246 0.00020 0.00000 0.00045 0.00045 1.83291 A34 2.28462 -0.00009 0.00000 0.00045 0.00044 2.28506 D1 -0.00233 -0.00002 0.00000 0.00174 0.00174 -0.00058 D2 -3.01754 -0.00005 0.00000 0.00026 0.00025 -3.01728 D3 3.01625 -0.00005 0.00000 0.00237 0.00238 3.01863 D4 0.00104 -0.00008 0.00000 0.00089 0.00089 0.00193 D5 -0.01136 -0.00003 0.00000 -0.00484 -0.00484 -0.01620 D6 3.13162 -0.00002 0.00000 -0.00440 -0.00440 3.12722 D7 -3.03168 0.00000 0.00000 -0.00539 -0.00540 -3.03708 D8 0.11130 0.00001 0.00000 -0.00496 -0.00497 0.10634 D9 0.46315 0.00035 0.00000 -0.00371 -0.00371 0.45944 D10 -3.06332 -0.00021 0.00000 0.00155 0.00154 -3.06178 D11 -1.15439 0.00018 0.00000 0.00514 0.00513 -1.14925 D12 -2.80485 0.00032 0.00000 -0.00312 -0.00312 -2.80798 D13 -0.04814 -0.00024 0.00000 0.00213 0.00213 -0.04601 D14 1.86080 0.00015 0.00000 0.00573 0.00573 1.86652 D15 0.01660 0.00007 0.00000 0.00273 0.00273 0.01933 D16 -3.13331 0.00004 0.00000 0.00118 0.00117 -3.13214 D17 3.03257 0.00009 0.00000 0.00408 0.00408 3.03666 D18 -0.11733 0.00006 0.00000 0.00252 0.00253 -0.11480 D19 -0.35617 -0.00017 0.00000 -0.01432 -0.01431 -0.37048 D20 2.91905 -0.00016 0.00000 -0.00814 -0.00814 2.91091 D21 1.02784 0.00012 0.00000 0.00391 0.00392 1.03176 D22 2.91483 -0.00019 0.00000 -0.01583 -0.01582 2.89901 D23 -0.09314 -0.00019 0.00000 -0.00966 -0.00965 -0.10279 D24 -1.98435 0.00010 0.00000 0.00240 0.00241 -1.98194 D25 -0.01717 -0.00006 0.00000 -0.00427 -0.00427 -0.02144 D26 3.13062 -0.00004 0.00000 -0.00374 -0.00374 3.12688 D27 3.13310 -0.00003 0.00000 -0.00265 -0.00265 3.13045 D28 -0.00230 -0.00001 0.00000 -0.00212 -0.00212 -0.00441 D29 0.00298 0.00000 0.00000 0.00115 0.00115 0.00413 D30 -3.13470 0.00002 0.00000 0.00219 0.00219 -3.13251 D31 3.13861 -0.00002 0.00000 0.00064 0.00064 3.13925 D32 0.00094 0.00000 0.00000 0.00168 0.00168 0.00262 D33 0.01150 0.00004 0.00000 0.00350 0.00350 0.01500 D34 -3.13154 0.00003 0.00000 0.00305 0.00305 -3.12849 D35 -3.13416 0.00003 0.00000 0.00242 0.00242 -3.13174 D36 0.00598 0.00002 0.00000 0.00197 0.00197 0.00795 D37 -0.74438 0.00019 0.00000 0.00320 0.00317 -0.74120 D38 1.41166 0.00006 0.00000 0.00019 0.00026 1.41193 D39 -2.92554 0.00018 0.00000 0.00521 0.00519 -2.92035 D40 1.07970 0.00007 0.00000 0.00146 0.00145 1.08116 D41 -1.28655 0.00017 0.00000 0.00243 0.00243 -1.28411 D42 -1.06632 0.00010 0.00000 0.00143 0.00141 -1.06491 D43 2.85062 0.00020 0.00000 0.00240 0.00239 2.85301 D44 -3.03881 0.00006 0.00000 0.00249 0.00248 -3.03633 D45 0.87813 0.00017 0.00000 0.00346 0.00346 0.88159 D46 -0.19771 -0.00015 0.00000 -0.00293 -0.00292 -0.20064 D47 1.83652 -0.00009 0.00000 -0.00545 -0.00545 1.83106 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.023400 0.001800 NO RMS Displacement 0.006647 0.001200 NO Predicted change in Energy=-2.755677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472411 -0.346668 -0.860819 2 6 0 0.746073 1.004798 -0.379121 3 6 0 1.956959 1.222674 0.406514 4 6 0 2.823526 0.217041 0.670914 5 6 0 2.551382 -1.123938 0.195142 6 6 0 1.434684 -1.392211 -0.522022 7 1 0 2.138212 2.236598 0.764268 8 1 0 3.733599 0.378504 1.244549 9 1 0 3.272968 -1.903704 0.439319 10 1 0 1.215296 -2.399942 -0.873855 11 6 0 -0.174076 2.006180 -0.529312 12 1 0 -0.973698 1.991189 -1.261570 13 1 0 -0.090892 2.950483 -0.004997 14 6 0 -0.710504 -0.665625 -1.482089 15 1 0 -1.309282 0.061697 -2.017038 16 1 0 -0.937710 -1.683891 -1.771279 17 8 0 -1.739544 1.093379 0.547459 18 16 0 -2.041945 -0.317378 0.389289 19 8 0 -1.779896 -1.429667 1.241167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460610 0.000000 3 C 2.504566 1.459773 0.000000 4 C 2.862117 2.457427 1.353568 0.000000 5 C 2.457910 2.849637 2.429940 1.448670 0.000000 6 C 1.460792 2.498051 2.823575 2.437554 1.353997 7 H 3.476932 2.182365 1.090358 2.134709 3.433339 8 H 3.948898 3.457435 2.138078 1.087823 2.180877 9 H 3.458011 3.938835 3.392226 2.180181 1.090112 10 H 2.183571 3.472346 3.913152 3.438214 2.134494 11 C 2.462465 1.368210 2.455801 3.691501 4.213145 12 H 2.778022 2.170091 3.458593 4.615301 4.924653 13 H 3.452671 2.150853 2.710785 4.052455 4.860305 14 C 1.373681 2.475575 3.774633 4.231299 3.696357 15 H 2.162877 2.792257 4.229634 4.932476 4.604802 16 H 2.146053 3.464430 4.644352 4.870805 4.044022 17 O 2.991609 2.654183 3.701447 4.648098 4.842795 18 S 2.808134 3.179882 4.285241 4.902829 4.667642 19 O 3.265597 3.864256 4.657858 4.922228 4.466274 6 7 8 9 10 6 C 0.000000 7 H 3.913789 0.000000 8 H 3.397236 2.495685 0.000000 9 H 2.136607 4.305271 2.463544 0.000000 10 H 1.089697 5.003271 4.306884 2.490922 0.000000 11 C 3.759950 2.659532 4.589753 5.301655 4.632815 12 H 4.218368 3.721320 5.571358 6.008110 4.921793 13 H 4.631812 2.463798 4.775266 5.922507 5.575669 14 C 2.459977 4.645880 5.317407 4.592679 2.662050 15 H 3.446487 4.934680 6.014064 5.558193 3.706755 16 H 2.697030 5.591111 5.930414 4.760763 2.439986 17 O 4.171052 4.048573 5.563477 5.841188 4.791086 18 S 3.751361 4.912954 5.879850 5.546822 4.067214 19 O 3.666574 5.387068 5.802424 5.138006 3.792879 11 12 13 14 15 11 C 0.000000 12 H 1.084353 0.000000 13 H 1.083297 1.810681 0.000000 14 C 2.886882 2.678911 3.954992 0.000000 15 H 2.698711 2.099116 3.725301 1.083376 0.000000 16 H 3.967650 3.710433 5.031329 1.082644 1.801539 17 O 2.107921 2.159900 2.544031 2.876123 2.797524 18 S 3.119565 3.032486 3.826354 2.322944 2.543798 19 O 4.185487 4.314615 4.857095 3.023819 3.614076 16 17 18 19 16 H 0.000000 17 O 3.705767 0.000000 18 S 2.784734 1.451448 0.000000 19 O 3.138270 2.616987 1.425325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485203 -0.335568 0.873814 2 6 0 -0.782368 0.995983 0.352231 3 6 0 -1.969020 1.158481 -0.482267 4 6 0 -2.793395 0.120378 -0.755935 5 6 0 -2.497848 -1.200868 -0.240564 6 6 0 -1.401132 -1.418177 0.523176 7 1 0 -2.168071 2.158307 -0.869058 8 1 0 -3.685817 0.240578 -1.366258 9 1 0 -3.185187 -2.008221 -0.493724 10 1 0 -1.163961 -2.410726 0.905322 11 6 0 0.099953 2.029124 0.513870 12 1 0 0.871542 2.055132 1.275314 13 1 0 0.007282 2.958974 -0.034148 14 6 0 0.682833 -0.603448 1.545328 15 1 0 1.238198 0.153752 2.085627 16 1 0 0.930496 -1.607602 1.865413 17 8 0 1.732399 1.144035 -0.483662 18 16 0 2.072280 -0.252705 -0.282918 19 8 0 1.877115 -1.390579 -1.118804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612643 0.8091174 0.6842954 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 340.9245748562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002414 0.000667 0.001637 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536532970540E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 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 0.000378261 -0.000010377 -0.000096550 2 6 -0.000322446 0.000230518 -0.000043167 3 6 0.000119843 -0.000096484 0.000127504 4 6 -0.000036245 0.000200605 -0.000077720 5 6 -0.000131353 -0.000109871 -0.000057621 6 6 0.000199701 -0.000021893 -0.000023908 7 1 -0.000024235 -0.000016272 0.000049775 8 1 -0.000008782 0.000002507 0.000016068 9 1 -0.000002927 -0.000003123 -0.000006028 10 1 0.000025080 0.000002260 -0.000025809 11 6 0.000686901 -0.000029465 -0.000258472 12 1 0.000028454 0.000040584 -0.000014326 13 1 -0.000076116 -0.000135875 0.000148946 14 6 -0.000314478 -0.000091942 0.000178889 15 1 0.000172133 0.000112894 -0.000308639 16 1 0.000034639 -0.000129114 -0.000308906 17 8 -0.000633320 -0.000562905 -0.000148103 18 16 -0.000290055 0.000619197 0.000638181 19 8 0.000194945 -0.000001244 0.000209885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686901 RMS 0.000235203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685945 RMS 0.000135514 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04872 0.00683 0.00858 0.01144 0.01162 Eigenvalues --- 0.01364 0.01485 0.01842 0.01985 0.02215 Eigenvalues --- 0.02461 0.02543 0.02840 0.03024 0.03368 Eigenvalues --- 0.04486 0.04728 0.05530 0.06256 0.06448 Eigenvalues --- 0.06627 0.07815 0.09565 0.10022 0.10946 Eigenvalues --- 0.11005 0.11129 0.11160 0.13352 0.14828 Eigenvalues --- 0.15029 0.15421 0.16516 0.25743 0.25751 Eigenvalues --- 0.26168 0.26261 0.26750 0.27210 0.27648 Eigenvalues --- 0.28041 0.28996 0.30764 0.38384 0.41143 Eigenvalues --- 0.46993 0.48124 0.51537 0.55261 0.59627 Eigenvalues --- 0.68904 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D9 D12 1 -0.74903 -0.45486 0.18074 0.17131 0.12780 R5 R3 D19 D23 D43 1 0.11788 0.10915 -0.10862 0.09396 0.09224 RFO step: Lambda0=6.009425020D-06 Lambda=-3.94418308D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857396 RMS(Int)= 0.00004752 Iteration 2 RMS(Cart)= 0.00005180 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76015 0.00003 0.00000 -0.00075 -0.00075 2.75941 R2 2.76050 0.00007 0.00000 0.00033 0.00033 2.76083 R3 2.59588 0.00032 0.00000 0.00068 0.00068 2.59656 R4 2.75857 0.00008 0.00000 0.00015 0.00015 2.75872 R5 2.58554 -0.00032 0.00000 0.00019 0.00020 2.58574 R6 2.55787 -0.00013 0.00000 -0.00037 -0.00037 2.55751 R7 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06047 R8 2.73759 0.00010 0.00000 0.00028 0.00028 2.73787 R9 2.05569 0.00000 0.00000 -0.00005 -0.00005 2.05564 R10 2.55868 -0.00012 0.00000 -0.00040 -0.00040 2.55828 R11 2.06001 0.00000 0.00000 -0.00001 -0.00001 2.06000 R12 2.05923 0.00000 0.00000 -0.00008 -0.00008 2.05915 R13 2.04913 -0.00001 0.00000 0.00016 0.00016 2.04929 R14 2.04713 -0.00005 0.00000 0.00005 0.00005 2.04718 R15 3.98339 0.00038 0.00000 -0.01289 -0.01289 3.97050 R16 2.04728 0.00013 0.00000 -0.00011 -0.00011 2.04718 R17 2.04590 0.00020 0.00000 -0.00012 -0.00012 2.04578 R18 4.38973 0.00069 0.00000 0.00791 0.00791 4.39764 R19 2.74284 -0.00055 0.00000 -0.00187 -0.00188 2.74096 R20 2.69347 0.00016 0.00000 0.00022 0.00022 2.69369 A1 2.05143 0.00001 0.00000 0.00001 0.00001 2.05144 A2 2.12391 -0.00006 0.00000 0.00032 0.00030 2.12421 A3 2.10129 0.00005 0.00000 -0.00037 -0.00035 2.10094 A4 2.06123 -0.00003 0.00000 0.00005 0.00004 2.06127 A5 2.11180 0.00000 0.00000 0.00041 0.00039 2.11219 A6 2.10331 0.00002 0.00000 -0.00026 -0.00024 2.10307 A7 2.12386 0.00000 0.00000 -0.00001 -0.00002 2.12384 A8 2.04122 0.00001 0.00000 -0.00006 -0.00006 2.04116 A9 2.11806 -0.00001 0.00000 0.00006 0.00006 2.11812 A10 2.09821 0.00002 0.00000 -0.00010 -0.00010 2.09811 A11 2.12743 -0.00002 0.00000 0.00014 0.00014 2.12757 A12 2.05753 -0.00001 0.00000 -0.00005 -0.00005 2.05748 A13 2.10865 0.00001 0.00000 -0.00002 -0.00002 2.10862 A14 2.05355 0.00000 0.00000 -0.00012 -0.00012 2.05343 A15 2.12098 -0.00001 0.00000 0.00014 0.00014 2.12111 A16 2.12271 -0.00002 0.00000 -0.00003 -0.00004 2.12267 A17 2.04249 0.00002 0.00000 -0.00011 -0.00011 2.04238 A18 2.11799 0.00000 0.00000 0.00014 0.00015 2.11813 A19 2.16511 -0.00002 0.00000 -0.00106 -0.00110 2.16401 A20 2.13319 0.00001 0.00000 -0.00014 -0.00012 2.13307 A21 1.69758 0.00014 0.00000 0.00516 0.00515 1.70273 A22 1.97743 0.00002 0.00000 0.00092 0.00093 1.97836 A23 1.36057 -0.00001 0.00000 0.00761 0.00762 1.36819 A24 1.75917 -0.00018 0.00000 -0.01107 -0.01106 1.74811 A25 2.14526 -0.00002 0.00000 -0.00039 -0.00040 2.14485 A26 2.11754 -0.00006 0.00000 -0.00033 -0.00032 2.11722 A27 1.66535 -0.00003 0.00000 -0.00051 -0.00052 1.66483 A28 1.96442 -0.00002 0.00000 -0.00003 -0.00003 1.96440 A29 1.55115 0.00011 0.00000 -0.00163 -0.00163 1.54952 A30 1.80895 0.00023 0.00000 0.00433 0.00433 1.81328 A31 2.11760 0.00004 0.00000 0.00132 0.00126 2.11886 A32 1.68513 -0.00003 0.00000 -0.00180 -0.00184 1.68329 A33 1.83291 0.00013 0.00000 0.00070 0.00071 1.83361 A34 2.28506 -0.00011 0.00000 -0.00150 -0.00150 2.28356 D1 -0.00058 -0.00006 0.00000 -0.00517 -0.00517 -0.00576 D2 -3.01728 -0.00006 0.00000 -0.00691 -0.00692 -3.02420 D3 3.01863 -0.00010 0.00000 -0.00558 -0.00558 3.01305 D4 0.00193 -0.00010 0.00000 -0.00732 -0.00732 -0.00539 D5 -0.01620 0.00003 0.00000 0.00059 0.00059 -0.01561 D6 3.12722 0.00002 0.00000 0.00029 0.00029 3.12751 D7 -3.03708 0.00007 0.00000 0.00094 0.00094 -3.03614 D8 0.10634 0.00006 0.00000 0.00065 0.00065 0.10699 D9 0.45944 0.00026 0.00000 0.00601 0.00601 0.46545 D10 -3.06178 -0.00010 0.00000 0.00354 0.00354 -3.05824 D11 -1.14925 0.00015 0.00000 0.00834 0.00834 -1.14091 D12 -2.80798 0.00022 0.00000 0.00562 0.00561 -2.80236 D13 -0.04601 -0.00014 0.00000 0.00315 0.00315 -0.04286 D14 1.86652 0.00011 0.00000 0.00795 0.00795 1.87447 D15 0.01933 0.00006 0.00000 0.00716 0.00716 0.02648 D16 -3.13214 0.00005 0.00000 0.00563 0.00563 -3.12650 D17 3.03666 0.00006 0.00000 0.00894 0.00894 3.04560 D18 -0.11480 0.00005 0.00000 0.00742 0.00741 -0.10739 D19 -0.37048 -0.00005 0.00000 -0.01143 -0.01143 -0.38191 D20 2.91091 -0.00009 0.00000 -0.00886 -0.00886 2.90204 D21 1.03176 0.00004 0.00000 0.00116 0.00116 1.03291 D22 2.89901 -0.00004 0.00000 -0.01324 -0.01323 2.88577 D23 -0.10279 -0.00008 0.00000 -0.01067 -0.01067 -0.11346 D24 -1.98194 0.00004 0.00000 -0.00064 -0.00065 -1.98259 D25 -0.02144 -0.00003 0.00000 -0.00428 -0.00428 -0.02572 D26 3.12688 -0.00001 0.00000 -0.00358 -0.00358 3.12330 D27 3.13045 -0.00001 0.00000 -0.00268 -0.00269 3.12777 D28 -0.00441 0.00000 0.00000 -0.00199 -0.00199 -0.00640 D29 0.00413 -0.00001 0.00000 -0.00063 -0.00063 0.00350 D30 -3.13251 0.00000 0.00000 0.00049 0.00049 -3.13201 D31 3.13925 -0.00003 0.00000 -0.00129 -0.00129 3.13796 D32 0.00262 -0.00001 0.00000 -0.00017 -0.00017 0.00245 D33 0.01500 0.00001 0.00000 0.00244 0.00244 0.01744 D34 -3.12849 0.00002 0.00000 0.00275 0.00275 -3.12575 D35 -3.13174 -0.00001 0.00000 0.00127 0.00127 -3.13047 D36 0.00795 0.00000 0.00000 0.00158 0.00158 0.00953 D37 -0.74120 0.00013 0.00000 0.01594 0.01593 -0.72527 D38 1.41193 0.00009 0.00000 0.01406 0.01410 1.42603 D39 -2.92035 0.00013 0.00000 0.01761 0.01761 -2.90273 D40 1.08116 0.00006 0.00000 0.00776 0.00774 1.08889 D41 -1.28411 0.00015 0.00000 0.01005 0.01004 -1.27408 D42 -1.06491 0.00008 0.00000 0.00834 0.00833 -1.05658 D43 2.85301 0.00017 0.00000 0.01062 0.01062 2.86363 D44 -3.03633 0.00005 0.00000 0.00844 0.00842 -3.02790 D45 0.88159 0.00014 0.00000 0.01072 0.01072 0.89231 D46 -0.20064 -0.00020 0.00000 -0.01513 -0.01513 -0.21576 D47 1.83106 -0.00011 0.00000 -0.01681 -0.01682 1.81424 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.035277 0.001800 NO RMS Displacement 0.008585 0.001200 NO Predicted change in Energy=-1.677937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472635 -0.348686 -0.861311 2 6 0 0.744043 1.001788 -0.376764 3 6 0 1.952442 1.219107 0.412990 4 6 0 2.822773 0.215474 0.671567 5 6 0 2.554710 -1.124282 0.189622 6 6 0 1.437911 -1.393079 -0.526787 7 1 0 2.129195 2.231439 0.777430 8 1 0 3.732631 0.377166 1.245429 9 1 0 3.279128 -1.902697 0.429668 10 1 0 1.220202 -2.400261 -0.881097 11 6 0 -0.175070 2.003837 -0.529780 12 1 0 -0.964801 1.993814 -1.272902 13 1 0 -0.098173 2.944269 0.002439 14 6 0 -0.711000 -0.669276 -1.481164 15 1 0 -1.309717 0.056945 -2.017561 16 1 0 -0.937186 -1.687974 -1.769385 17 8 0 -1.746253 1.102738 0.535124 18 16 0 -2.043324 -0.309801 0.392662 19 8 0 -1.772582 -1.410999 1.256341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460215 0.000000 3 C 2.504325 1.459851 0.000000 4 C 2.862017 2.457317 1.353373 0.000000 5 C 2.457854 2.849471 2.429834 1.448818 0.000000 6 C 1.460966 2.497869 2.823374 2.437486 1.353785 7 H 3.476594 2.182396 1.090355 2.134566 3.433285 8 H 3.948770 3.457357 2.137965 1.087797 2.180956 9 H 3.458032 3.938658 3.392055 2.180235 1.090107 10 H 2.183623 3.472034 3.912884 3.438178 2.134356 11 C 2.462478 1.368314 2.455793 3.691685 4.213593 12 H 2.779017 2.169637 3.457268 4.614019 4.924272 13 H 3.451875 2.150897 2.711044 4.052899 4.860652 14 C 1.374040 2.475743 3.774616 4.231381 3.696406 15 H 2.162922 2.793362 4.230825 4.932952 4.604428 16 H 2.146132 3.464209 4.643687 4.870180 4.043364 17 O 2.996686 2.653923 3.702540 4.656378 4.855644 18 S 2.811407 3.175169 4.278331 4.902306 4.674027 19 O 3.264040 3.849932 4.637295 4.909651 4.466045 6 7 8 9 10 6 C 0.000000 7 H 3.913564 0.000000 8 H 3.397095 2.495668 0.000000 9 H 2.136492 4.305156 2.463515 0.000000 10 H 1.089655 5.002962 4.306798 2.490954 0.000000 11 C 3.760420 2.658992 4.589940 5.302173 4.633172 12 H 4.219095 3.719292 5.569686 6.007702 4.922971 13 H 4.631655 2.463718 4.775992 5.922987 5.575191 14 C 2.460192 4.645654 5.317443 4.592791 2.661941 15 H 3.445931 4.936245 6.014559 5.557574 3.705389 16 H 2.696683 5.590237 5.929679 4.760173 2.439412 17 O 4.182782 4.043733 5.572177 5.856468 4.803805 18 S 3.760037 4.900598 5.878843 5.555825 4.079594 19 O 3.672484 5.359158 5.788353 5.142464 3.808417 11 12 13 14 15 11 C 0.000000 12 H 1.084438 0.000000 13 H 1.083321 1.811326 0.000000 14 C 2.887539 2.683251 3.954029 0.000000 15 H 2.700241 2.103555 3.726242 1.083320 0.000000 16 H 3.968237 3.715215 5.030008 1.082579 1.801420 17 O 2.101099 2.161861 2.528075 2.877012 2.792928 18 S 3.113550 3.040388 3.811150 2.327130 2.545950 19 O 4.171736 4.317677 4.831592 3.028373 3.617671 16 17 18 19 16 H 0.000000 17 O 3.708561 0.000000 18 S 2.792374 1.450452 0.000000 19 O 3.151130 2.615286 1.425440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488617 -0.339253 0.873810 2 6 0 -0.774352 0.994545 0.352688 3 6 0 -1.956507 1.166264 -0.486470 4 6 0 -2.791315 0.136210 -0.757955 5 6 0 -2.509086 -1.187008 -0.239771 6 6 0 -1.414352 -1.413882 0.523654 7 1 0 -2.143981 2.166748 -0.877314 8 1 0 -3.682164 0.263961 -1.368996 9 1 0 -3.204384 -1.987910 -0.491665 10 1 0 -1.185702 -2.408372 0.905829 11 6 0 0.113280 2.022262 0.520590 12 1 0 0.873895 2.046251 1.293179 13 1 0 0.033771 2.950253 -0.032670 14 6 0 0.677866 -0.618019 1.544327 15 1 0 1.237496 0.133113 2.088568 16 1 0 0.917804 -1.625050 1.861023 17 8 0 1.745892 1.141359 -0.465923 18 16 0 2.071927 -0.260265 -0.284371 19 8 0 1.861725 -1.384043 -1.135734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622504 0.8083369 0.6849429 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 340.9396023169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002463 0.000140 0.002646 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538679524976E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 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 0.000234920 -0.000167322 -0.000154186 2 6 0.000166814 -0.000071197 0.000039076 3 6 -0.000213194 0.000079257 0.000005150 4 6 0.000102102 -0.000164574 -0.000042288 5 6 0.000116124 0.000069354 0.000163544 6 6 -0.000155897 0.000017889 -0.000113481 7 1 -0.000007309 -0.000003054 0.000017642 8 1 -0.000017241 -0.000006896 0.000042487 9 1 0.000002903 0.000000404 -0.000009621 10 1 0.000047283 0.000006412 -0.000073980 11 6 0.000101346 0.000177494 -0.000139378 12 1 -0.000089517 -0.000024021 0.000095951 13 1 0.000053518 -0.000001184 -0.000035121 14 6 -0.000170923 0.000131219 0.000426833 15 1 0.000090420 0.000085681 -0.000168201 16 1 -0.000008159 -0.000077572 -0.000224416 17 8 -0.000110819 0.000640884 -0.000116820 18 16 -0.000258613 -0.000721245 0.000189164 19 8 0.000116240 0.000028471 0.000097642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721245 RMS 0.000178724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613989 RMS 0.000089971 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04555 0.00411 0.00823 0.01143 0.01161 Eigenvalues --- 0.01206 0.01571 0.01842 0.01977 0.02209 Eigenvalues --- 0.02424 0.02477 0.02828 0.03025 0.03370 Eigenvalues --- 0.04456 0.04721 0.05530 0.06252 0.06450 Eigenvalues --- 0.06629 0.07747 0.09502 0.10012 0.10946 Eigenvalues --- 0.11007 0.11129 0.11162 0.13344 0.14832 Eigenvalues --- 0.15029 0.15421 0.16516 0.25744 0.25750 Eigenvalues --- 0.26168 0.26261 0.26749 0.27209 0.27644 Eigenvalues --- 0.28041 0.29010 0.30752 0.38392 0.41144 Eigenvalues --- 0.46995 0.48118 0.51539 0.55264 0.59628 Eigenvalues --- 0.68903 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D9 D19 1 -0.79920 -0.36698 0.18036 0.15226 -0.12915 R5 D12 R3 D22 D23 1 0.11939 0.11685 0.10574 -0.09684 0.09180 RFO step: Lambda0=1.383875968D-07 Lambda=-2.52742751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833989 RMS(Int)= 0.00006011 Iteration 2 RMS(Cart)= 0.00006126 RMS(Int)= 0.00001305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75941 0.00004 0.00000 0.00044 0.00044 2.75985 R2 2.76083 -0.00005 0.00000 -0.00031 -0.00031 2.76052 R3 2.59656 0.00007 0.00000 -0.00056 -0.00055 2.59601 R4 2.75872 -0.00007 0.00000 -0.00008 -0.00008 2.75864 R5 2.58574 0.00016 0.00000 -0.00036 -0.00036 2.58538 R6 2.55751 0.00016 0.00000 0.00024 0.00024 2.55775 R7 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R8 2.73787 -0.00006 0.00000 -0.00006 -0.00006 2.73781 R9 2.05564 0.00001 0.00000 0.00001 0.00001 2.05565 R10 2.55828 0.00015 0.00000 0.00031 0.00032 2.55860 R11 2.06000 0.00000 0.00000 0.00002 0.00002 2.06002 R12 2.05915 0.00001 0.00000 -0.00005 -0.00005 2.05910 R13 2.04929 0.00000 0.00000 0.00003 0.00003 2.04932 R14 2.04718 -0.00001 0.00000 0.00003 0.00003 2.04721 R15 3.97050 0.00010 0.00000 0.00789 0.00789 3.97839 R16 2.04718 0.00009 0.00000 0.00039 0.00039 2.04757 R17 2.04578 0.00013 0.00000 0.00000 0.00000 2.04578 R18 4.39764 0.00020 0.00000 -0.00201 -0.00201 4.39563 R19 2.74096 0.00061 0.00000 0.00195 0.00195 2.74290 R20 2.69369 0.00006 0.00000 0.00031 0.00031 2.69400 A1 2.05144 0.00003 0.00000 0.00030 0.00029 2.05173 A2 2.12421 -0.00005 0.00000 -0.00140 -0.00140 2.12281 A3 2.10094 0.00001 0.00000 0.00105 0.00106 2.10200 A4 2.06127 0.00000 0.00000 -0.00022 -0.00023 2.06105 A5 2.11219 0.00001 0.00000 0.00017 0.00016 2.11234 A6 2.10307 0.00000 0.00000 0.00019 0.00020 2.10327 A7 2.12384 0.00000 0.00000 -0.00007 -0.00007 2.12377 A8 2.04116 0.00000 0.00000 0.00012 0.00012 2.04129 A9 2.11812 0.00000 0.00000 -0.00006 -0.00005 2.11807 A10 2.09811 0.00000 0.00000 0.00008 0.00008 2.09819 A11 2.12757 0.00000 0.00000 -0.00012 -0.00011 2.12746 A12 2.05748 0.00000 0.00000 0.00003 0.00003 2.05751 A13 2.10862 -0.00002 0.00000 0.00005 0.00005 2.10867 A14 2.05343 0.00001 0.00000 0.00005 0.00005 2.05348 A15 2.12111 0.00001 0.00000 -0.00009 -0.00009 2.12102 A16 2.12267 -0.00001 0.00000 -0.00020 -0.00021 2.12246 A17 2.04238 0.00001 0.00000 0.00017 0.00018 2.04256 A18 2.11813 0.00000 0.00000 0.00003 0.00003 2.11816 A19 2.16401 0.00000 0.00000 0.00036 0.00036 2.16437 A20 2.13307 0.00000 0.00000 -0.00013 -0.00013 2.13294 A21 1.70273 0.00005 0.00000 0.00139 0.00136 1.70409 A22 1.97836 0.00000 0.00000 0.00020 0.00019 1.97855 A23 1.36819 -0.00006 0.00000 -0.00205 -0.00205 1.36614 A24 1.74811 -0.00002 0.00000 -0.00269 -0.00266 1.74545 A25 2.14485 0.00000 0.00000 -0.00077 -0.00076 2.14409 A26 2.11722 -0.00005 0.00000 0.00095 0.00094 2.11816 A27 1.66483 0.00010 0.00000 0.00070 0.00067 1.66550 A28 1.96440 -0.00002 0.00000 -0.00111 -0.00111 1.96328 A29 1.54952 0.00007 0.00000 -0.00071 -0.00071 1.54882 A30 1.81328 0.00003 0.00000 0.00243 0.00245 1.81573 A31 2.11886 -0.00004 0.00000 -0.00183 -0.00190 2.11696 A32 1.68329 -0.00012 0.00000 -0.00282 -0.00289 1.68041 A33 1.83361 0.00009 0.00000 0.00217 0.00217 1.83579 A34 2.28356 -0.00001 0.00000 -0.00342 -0.00340 2.28016 D1 -0.00576 -0.00006 0.00000 -0.00776 -0.00776 -0.01352 D2 -3.02420 -0.00007 0.00000 -0.00904 -0.00903 -3.03323 D3 3.01305 -0.00007 0.00000 -0.00812 -0.00813 3.00492 D4 -0.00539 -0.00008 0.00000 -0.00940 -0.00940 -0.01479 D5 -0.01561 0.00007 0.00000 0.00465 0.00465 -0.01097 D6 3.12751 0.00006 0.00000 0.00439 0.00439 3.13190 D7 -3.03614 0.00008 0.00000 0.00519 0.00519 -3.03094 D8 0.10699 0.00007 0.00000 0.00493 0.00493 0.11192 D9 0.46545 0.00012 0.00000 0.00132 0.00133 0.46677 D10 -3.05824 -0.00012 0.00000 -0.00193 -0.00191 -3.06016 D11 -1.14091 -0.00003 0.00000 0.00180 0.00182 -1.13908 D12 -2.80236 0.00012 0.00000 0.00089 0.00089 -2.80148 D13 -0.04286 -0.00013 0.00000 -0.00236 -0.00235 -0.04522 D14 1.87447 -0.00004 0.00000 0.00137 0.00138 1.87586 D15 0.02648 0.00002 0.00000 0.00639 0.00639 0.03288 D16 -3.12650 0.00003 0.00000 0.00619 0.00619 -3.12031 D17 3.04560 0.00003 0.00000 0.00766 0.00765 3.05325 D18 -0.10739 0.00004 0.00000 0.00746 0.00745 -0.09994 D19 -0.38191 0.00009 0.00000 0.00235 0.00235 -0.37956 D20 2.90204 0.00006 0.00000 -0.00156 -0.00157 2.90047 D21 1.03291 0.00005 0.00000 0.00081 0.00079 1.03370 D22 2.88577 0.00008 0.00000 0.00107 0.00108 2.88685 D23 -0.11346 0.00006 0.00000 -0.00284 -0.00284 -0.11630 D24 -1.98259 0.00004 0.00000 -0.00046 -0.00048 -1.98307 D25 -0.02572 0.00002 0.00000 -0.00145 -0.00145 -0.02717 D26 3.12330 0.00002 0.00000 -0.00088 -0.00088 3.12241 D27 3.12777 0.00001 0.00000 -0.00124 -0.00124 3.12652 D28 -0.00640 0.00001 0.00000 -0.00068 -0.00068 -0.00708 D29 0.00350 -0.00002 0.00000 -0.00203 -0.00203 0.00147 D30 -3.13201 -0.00003 0.00000 -0.00192 -0.00191 -3.13393 D31 3.13796 -0.00002 0.00000 -0.00258 -0.00258 3.13538 D32 0.00245 -0.00003 0.00000 -0.00246 -0.00246 -0.00001 D33 0.01744 -0.00003 0.00000 0.00031 0.00031 0.01775 D34 -3.12575 -0.00002 0.00000 0.00058 0.00058 -3.12517 D35 -3.13047 -0.00002 0.00000 0.00019 0.00019 -3.13028 D36 0.00953 -0.00001 0.00000 0.00046 0.00046 0.00999 D37 -0.72527 0.00008 0.00000 0.01871 0.01872 -0.70656 D38 1.42603 0.00007 0.00000 0.01881 0.01881 1.44484 D39 -2.90273 0.00007 0.00000 0.01919 0.01919 -2.88354 D40 1.08889 0.00008 0.00000 0.01466 0.01466 1.10355 D41 -1.27408 0.00012 0.00000 0.01896 0.01897 -1.25511 D42 -1.05658 0.00007 0.00000 0.01547 0.01547 -1.04111 D43 2.86363 0.00011 0.00000 0.01977 0.01978 2.88341 D44 -3.02790 0.00007 0.00000 0.01661 0.01660 -3.01130 D45 0.89231 0.00011 0.00000 0.02091 0.02091 0.91322 D46 -0.21576 -0.00006 0.00000 -0.01971 -0.01968 -0.23544 D47 1.81424 -0.00007 0.00000 -0.02137 -0.02137 1.79287 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.040859 0.001800 NO RMS Displacement 0.008351 0.001200 NO Predicted change in Energy=-1.262587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472349 -0.349989 -0.862403 2 6 0 0.743038 1.000445 -0.376636 3 6 0 1.948022 1.216169 0.418677 4 6 0 2.819612 0.212900 0.675098 5 6 0 2.555361 -1.125211 0.186617 6 6 0 1.439651 -1.393580 -0.531962 7 1 0 2.121446 2.226943 0.789034 8 1 0 3.727406 0.373728 1.252475 9 1 0 3.281537 -1.902949 0.423563 10 1 0 1.224549 -2.399713 -0.890731 11 6 0 -0.173366 2.003847 -0.535219 12 1 0 -0.960211 1.994329 -1.281426 13 1 0 -0.098657 2.943712 -0.001658 14 6 0 -0.712893 -0.669701 -1.478980 15 1 0 -1.312532 0.057843 -2.012971 16 1 0 -0.939802 -1.687317 -1.770441 17 8 0 -1.756459 1.106852 0.523741 18 16 0 -2.040527 -0.310906 0.396984 19 8 0 -1.750961 -1.397883 1.272758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460449 0.000000 3 C 2.504322 1.459810 0.000000 4 C 2.861887 2.457342 1.353502 0.000000 5 C 2.457713 2.849593 2.429974 1.448787 0.000000 6 C 1.460803 2.498148 2.823640 2.437635 1.353952 7 H 3.476686 2.182451 1.090369 2.134663 3.433384 8 H 3.948655 3.457344 2.138021 1.087805 2.180955 9 H 3.457880 3.938780 3.392223 2.180243 1.090115 10 H 2.183569 3.472350 3.913127 3.438283 2.134500 11 C 2.462629 1.368124 2.455737 3.691921 4.214025 12 H 2.779143 2.169680 3.457413 4.613950 4.924015 13 H 3.451868 2.150662 2.711085 4.053594 4.861625 14 C 1.373747 2.474729 3.773338 4.230559 3.696374 15 H 2.162391 2.791318 4.229166 4.931975 4.604172 16 H 2.146427 3.463914 4.643489 4.870798 4.045021 17 O 3.001894 2.658851 3.707582 4.665028 4.866985 18 S 2.811073 3.172754 4.270943 4.896190 4.672209 19 O 3.255779 3.833080 4.609251 4.882822 4.449545 6 7 8 9 10 6 C 0.000000 7 H 3.913829 0.000000 8 H 3.397266 2.495654 0.000000 9 H 2.136593 4.305274 2.463565 0.000000 10 H 1.089627 5.003196 4.306925 2.491053 0.000000 11 C 3.760897 2.658869 4.590116 5.302705 4.633778 12 H 4.218881 3.719882 5.569628 6.007345 4.922745 13 H 4.632463 2.463293 4.776654 5.924242 5.576155 14 C 2.460546 4.644127 5.316564 4.593043 2.663204 15 H 3.445943 4.934413 6.013643 5.557596 3.706182 16 H 2.698500 5.589595 5.930325 4.762337 2.442501 17 O 4.193064 4.045136 5.580439 5.869441 4.814886 18 S 3.761218 4.890440 5.871086 5.555149 4.084366 19 O 3.665656 5.326245 5.757736 5.128573 3.812873 11 12 13 14 15 11 C 0.000000 12 H 1.084454 0.000000 13 H 1.083335 1.811466 0.000000 14 C 2.886111 2.682770 3.951774 0.000000 15 H 2.695994 2.099825 3.721170 1.083529 0.000000 16 H 3.967101 3.714037 5.028175 1.082579 1.800925 17 O 2.105274 2.163390 2.529506 2.873337 2.780719 18 S 3.116629 3.049304 3.810815 2.326068 2.544374 19 O 4.162854 4.319287 4.817020 3.029834 3.620410 16 17 18 19 16 H 0.000000 17 O 3.706424 0.000000 18 S 2.793534 1.451483 0.000000 19 O 3.162722 2.614336 1.425604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489092 -0.336914 0.876596 2 6 0 -0.767980 0.996896 0.351159 3 6 0 -1.945491 1.170323 -0.494084 4 6 0 -2.786166 0.143767 -0.761328 5 6 0 -2.514062 -1.177804 -0.233697 6 6 0 -1.421720 -1.407357 0.532646 7 1 0 -2.124819 2.169122 -0.893015 8 1 0 -3.674069 0.273195 -1.376304 9 1 0 -3.214753 -1.975465 -0.480921 10 1 0 -1.200401 -2.400890 0.921485 11 6 0 0.121237 2.022442 0.522365 12 1 0 0.878748 2.045317 1.298055 13 1 0 0.048254 2.948958 -0.034282 14 6 0 0.677684 -0.618503 1.544820 15 1 0 1.241511 0.132661 2.085086 16 1 0 0.913626 -1.624699 1.867121 17 8 0 1.761735 1.136489 -0.455406 18 16 0 2.069192 -0.271981 -0.286632 19 8 0 1.835563 -1.383193 -1.148590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6602431 0.8092372 0.6866457 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 340.9823501305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000131 -0.000373 0.002303 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540285143427E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 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 0.000391702 0.000007514 0.000013976 2 6 0.000110842 -0.000056290 0.000025517 3 6 -0.000052596 -0.000019473 0.000027628 4 6 -0.000017120 -0.000039881 -0.000028452 5 6 -0.000017669 0.000017215 0.000039091 6 6 -0.000002042 0.000021559 0.000006797 7 1 0.000009820 0.000000299 -0.000017990 8 1 -0.000022389 -0.000009463 0.000042600 9 1 -0.000005592 0.000002330 -0.000000729 10 1 0.000043531 0.000013925 -0.000067583 11 6 -0.000031235 0.000180336 0.000054527 12 1 -0.000094974 -0.000065767 0.000117662 13 1 0.000087608 0.000049214 -0.000123607 14 6 -0.000308820 -0.000050898 -0.000000738 15 1 0.000039511 0.000078122 -0.000141056 16 1 0.000019713 -0.000093326 -0.000111744 17 8 -0.000043403 -0.000142253 -0.000109332 18 16 -0.000163020 0.000114635 0.000173438 19 8 0.000056132 -0.000007798 0.000099994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391702 RMS 0.000097493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336208 RMS 0.000060821 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04498 0.00301 0.00815 0.01153 0.01167 Eigenvalues --- 0.01249 0.01539 0.01848 0.01989 0.02214 Eigenvalues --- 0.02446 0.02483 0.02830 0.03025 0.03369 Eigenvalues --- 0.04453 0.04722 0.05529 0.06252 0.06449 Eigenvalues --- 0.06622 0.07717 0.09491 0.10017 0.10946 Eigenvalues --- 0.11008 0.11129 0.11164 0.13367 0.14834 Eigenvalues --- 0.15030 0.15424 0.16518 0.25744 0.25750 Eigenvalues --- 0.26169 0.26261 0.26748 0.27208 0.27646 Eigenvalues --- 0.28041 0.29028 0.30780 0.38391 0.41138 Eigenvalues --- 0.46998 0.48118 0.51534 0.55269 0.59629 Eigenvalues --- 0.68911 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D9 D19 1 -0.79754 -0.36811 0.18136 0.15313 -0.12512 R5 D12 R3 D23 D22 1 0.12000 0.11715 0.10575 0.09696 -0.09184 RFO step: Lambda0=3.792303298D-09 Lambda=-1.02711054D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694217 RMS(Int)= 0.00002777 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75985 0.00003 0.00000 0.00054 0.00054 2.76039 R2 2.76052 -0.00002 0.00000 -0.00003 -0.00003 2.76048 R3 2.59601 0.00034 0.00000 0.00046 0.00046 2.59647 R4 2.75864 -0.00004 0.00000 0.00004 0.00004 2.75868 R5 2.58538 0.00014 0.00000 -0.00001 -0.00001 2.58537 R6 2.55775 0.00000 0.00000 -0.00009 -0.00009 2.55766 R7 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R8 2.73781 -0.00004 0.00000 0.00001 0.00001 2.73782 R9 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R10 2.55860 -0.00002 0.00000 -0.00012 -0.00012 2.55848 R11 2.06002 -0.00001 0.00000 -0.00002 -0.00002 2.06000 R12 2.05910 0.00000 0.00000 -0.00005 -0.00005 2.05905 R13 2.04932 -0.00001 0.00000 0.00012 0.00012 2.04944 R14 2.04721 -0.00001 0.00000 -0.00014 -0.00014 2.04707 R15 3.97839 0.00004 0.00000 0.00158 0.00158 3.97997 R16 2.04757 0.00010 0.00000 0.00020 0.00020 2.04778 R17 2.04578 0.00011 0.00000 -0.00007 -0.00007 2.04571 R18 4.39563 0.00023 0.00000 0.00350 0.00350 4.39913 R19 2.74290 -0.00009 0.00000 -0.00068 -0.00068 2.74223 R20 2.69400 0.00008 0.00000 0.00013 0.00013 2.69413 A1 2.05173 0.00001 0.00000 0.00018 0.00018 2.05191 A2 2.12281 -0.00003 0.00000 -0.00038 -0.00038 2.12242 A3 2.10200 0.00002 0.00000 0.00012 0.00013 2.10214 A4 2.06105 -0.00002 0.00000 -0.00037 -0.00038 2.06067 A5 2.11234 0.00001 0.00000 0.00051 0.00050 2.11284 A6 2.10327 0.00001 0.00000 -0.00014 -0.00013 2.10315 A7 2.12377 0.00000 0.00000 0.00011 0.00010 2.12387 A8 2.04129 0.00000 0.00000 -0.00005 -0.00005 2.04124 A9 2.11807 0.00000 0.00000 -0.00005 -0.00005 2.11802 A10 2.09819 0.00002 0.00000 0.00015 0.00015 2.09834 A11 2.12746 -0.00001 0.00000 -0.00006 -0.00006 2.12740 A12 2.05751 -0.00001 0.00000 -0.00009 -0.00009 2.05742 A13 2.10867 0.00000 0.00000 -0.00002 -0.00002 2.10865 A14 2.05348 0.00000 0.00000 -0.00002 -0.00002 2.05346 A15 2.12102 0.00000 0.00000 0.00005 0.00005 2.12107 A16 2.12246 0.00000 0.00000 -0.00003 -0.00004 2.12242 A17 2.04256 0.00001 0.00000 -0.00003 -0.00002 2.04253 A18 2.11816 0.00000 0.00000 0.00006 0.00006 2.11823 A19 2.16437 -0.00001 0.00000 -0.00007 -0.00008 2.16429 A20 2.13294 0.00001 0.00000 0.00018 0.00018 2.13312 A21 1.70409 -0.00002 0.00000 0.00014 0.00012 1.70421 A22 1.97855 0.00000 0.00000 -0.00012 -0.00011 1.97844 A23 1.36614 -0.00008 0.00000 -0.00332 -0.00331 1.36283 A24 1.74545 0.00009 0.00000 0.00316 0.00317 1.74862 A25 2.14409 -0.00001 0.00000 -0.00051 -0.00052 2.14357 A26 2.11816 -0.00002 0.00000 0.00051 0.00051 2.11867 A27 1.66550 -0.00004 0.00000 -0.00147 -0.00148 1.66402 A28 1.96328 0.00000 0.00000 0.00027 0.00027 1.96356 A29 1.54882 0.00007 0.00000 -0.00096 -0.00096 1.54785 A30 1.81573 0.00008 0.00000 0.00172 0.00173 1.81746 A31 2.11696 0.00011 0.00000 0.00012 0.00009 2.11705 A32 1.68041 -0.00005 0.00000 -0.00207 -0.00210 1.67831 A33 1.83579 0.00008 0.00000 0.00143 0.00144 1.83722 A34 2.28016 -0.00005 0.00000 -0.00175 -0.00175 2.27841 D1 -0.01352 -0.00002 0.00000 -0.00613 -0.00613 -0.01965 D2 -3.03323 -0.00001 0.00000 -0.00609 -0.00609 -3.03932 D3 3.00492 -0.00003 0.00000 -0.00677 -0.00678 2.99814 D4 -0.01479 -0.00002 0.00000 -0.00673 -0.00673 -0.02152 D5 -0.01097 0.00004 0.00000 0.00603 0.00603 -0.00493 D6 3.13190 0.00004 0.00000 0.00622 0.00622 3.13812 D7 -3.03094 0.00006 0.00000 0.00670 0.00671 -3.02424 D8 0.11192 0.00006 0.00000 0.00689 0.00689 0.11881 D9 0.46677 0.00008 0.00000 0.00039 0.00040 0.46717 D10 -3.06016 -0.00004 0.00000 0.00132 0.00132 -3.05883 D11 -1.13908 0.00003 0.00000 0.00256 0.00257 -1.13651 D12 -2.80148 0.00007 0.00000 -0.00026 -0.00026 -2.80174 D13 -0.04522 -0.00005 0.00000 0.00066 0.00066 -0.04456 D14 1.87586 0.00002 0.00000 0.00190 0.00191 1.87776 D15 0.03288 -0.00002 0.00000 0.00222 0.00222 0.03510 D16 -3.12031 0.00000 0.00000 0.00276 0.00276 -3.11755 D17 3.05325 -0.00003 0.00000 0.00223 0.00223 3.05547 D18 -0.09994 -0.00001 0.00000 0.00276 0.00276 -0.09718 D19 -0.37956 0.00010 0.00000 0.00570 0.00570 -0.37386 D20 2.90047 0.00009 0.00000 0.00583 0.00582 2.90629 D21 1.03370 -0.00001 0.00000 0.00179 0.00178 1.03548 D22 2.88685 0.00011 0.00000 0.00576 0.00576 2.89262 D23 -0.11630 0.00011 0.00000 0.00589 0.00588 -0.11042 D24 -1.98307 0.00001 0.00000 0.00185 0.00185 -1.98123 D25 -0.02717 0.00003 0.00000 0.00216 0.00216 -0.02501 D26 3.12241 0.00004 0.00000 0.00226 0.00226 3.12467 D27 3.12652 0.00001 0.00000 0.00160 0.00160 3.12812 D28 -0.00708 0.00001 0.00000 0.00170 0.00170 -0.00538 D29 0.00147 -0.00001 0.00000 -0.00248 -0.00248 -0.00102 D30 -3.13393 -0.00002 0.00000 -0.00285 -0.00285 -3.13677 D31 3.13538 -0.00001 0.00000 -0.00258 -0.00258 3.13281 D32 -0.00001 -0.00002 0.00000 -0.00294 -0.00294 -0.00295 D33 0.01775 -0.00003 0.00000 -0.00176 -0.00176 0.01599 D34 -3.12517 -0.00003 0.00000 -0.00196 -0.00195 -3.12712 D35 -3.13028 -0.00002 0.00000 -0.00138 -0.00138 -3.13166 D36 0.00999 -0.00002 0.00000 -0.00158 -0.00158 0.00841 D37 -0.70656 0.00002 0.00000 0.01226 0.01227 -0.69429 D38 1.44484 0.00002 0.00000 0.01208 0.01209 1.45693 D39 -2.88354 -0.00001 0.00000 0.01113 0.01113 -2.87241 D40 1.10355 0.00001 0.00000 0.00906 0.00905 1.11261 D41 -1.25511 0.00006 0.00000 0.01144 0.01143 -1.24368 D42 -1.04111 0.00002 0.00000 0.00972 0.00972 -1.03139 D43 2.88341 0.00006 0.00000 0.01210 0.01210 2.89551 D44 -3.01130 0.00000 0.00000 0.00955 0.00955 -3.00175 D45 0.91322 0.00004 0.00000 0.01193 0.01193 0.92515 D46 -0.23544 -0.00005 0.00000 -0.01309 -0.01308 -0.24852 D47 1.79287 -0.00002 0.00000 -0.01410 -0.01410 1.77877 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.032150 0.001800 NO RMS Displacement 0.006945 0.001200 NO Predicted change in Energy=-5.144373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472375 -0.350617 -0.864803 2 6 0 0.742066 0.999758 -0.377462 3 6 0 1.944294 1.213977 0.422457 4 6 0 2.815375 0.210497 0.679527 5 6 0 2.554856 -1.126080 0.184865 6 6 0 1.441652 -1.393447 -0.537844 7 1 0 2.115826 2.223833 0.796197 8 1 0 3.720083 0.369957 1.262136 9 1 0 3.281944 -1.903393 0.420359 10 1 0 1.230164 -2.398066 -0.902868 11 6 0 -0.172734 2.004175 -0.538823 12 1 0 -0.960022 1.993469 -1.284635 13 1 0 -0.096257 2.945691 -0.008581 14 6 0 -0.714229 -0.670890 -1.479009 15 1 0 -1.315705 0.057181 -2.010431 16 1 0 -0.941526 -1.688295 -1.770759 17 8 0 -1.760163 1.109657 0.517395 18 16 0 -2.036487 -0.310291 0.402694 19 8 0 -1.733948 -1.387597 1.286107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460735 0.000000 3 C 2.504304 1.459832 0.000000 4 C 2.861723 2.457391 1.353455 0.000000 5 C 2.457616 2.849843 2.430042 1.448793 0.000000 6 C 1.460785 2.498514 2.823736 2.437570 1.353890 7 H 3.476730 2.182442 1.090373 2.134597 3.433423 8 H 3.948506 3.457385 2.137957 1.087821 2.180915 9 H 3.457808 3.939008 3.392243 2.180226 1.090106 10 H 2.183516 3.472679 3.913224 3.438236 2.134460 11 C 2.463224 1.368119 2.455662 3.691945 4.214495 12 H 2.778985 2.169685 3.457864 4.614168 4.923961 13 H 3.452840 2.150701 2.710807 4.053688 4.862627 14 C 1.373991 2.474928 3.773068 4.230157 3.696294 15 H 2.162404 2.790961 4.229032 4.932059 4.604419 16 H 2.146918 3.464303 4.643419 4.870690 4.045397 17 O 3.004512 2.659699 3.707141 4.665868 4.871189 18 S 2.811149 3.169421 4.262675 4.887579 4.668339 19 O 3.251092 3.820677 4.587324 4.859855 4.435647 6 7 8 9 10 6 C 0.000000 7 H 3.913936 0.000000 8 H 3.397170 2.495515 0.000000 9 H 2.136557 4.305239 2.463467 0.000000 10 H 1.089600 5.003316 4.306842 2.491071 0.000000 11 C 3.761659 2.658578 4.590005 5.303199 4.634693 12 H 4.218641 3.720722 5.570028 6.007231 4.922219 13 H 4.633940 2.462125 4.776356 5.925357 5.578071 14 C 2.460833 4.643834 5.316047 4.593046 2.663783 15 H 3.446135 4.934263 6.013874 5.557965 3.706262 16 H 2.699361 5.589402 5.930046 4.762874 2.444023 17 O 4.198889 4.042574 5.579864 5.874583 4.823206 18 S 3.762351 4.880403 5.859989 5.551936 4.090758 19 O 3.662139 5.301245 5.730272 5.116126 3.820814 11 12 13 14 15 11 C 0.000000 12 H 1.084515 0.000000 13 H 1.083262 1.811389 0.000000 14 C 2.886718 2.682723 3.952683 0.000000 15 H 2.694958 2.098214 3.719939 1.083637 0.000000 16 H 3.967751 3.713764 5.029272 1.082541 1.801149 17 O 2.106108 2.160709 2.533033 2.872273 2.774014 18 S 3.117175 3.051748 3.812487 2.327918 2.545139 19 O 4.155944 4.317323 4.809951 3.033045 3.623461 16 17 18 19 16 H 0.000000 17 O 3.705988 0.000000 18 S 2.796736 1.451124 0.000000 19 O 3.172188 2.613021 1.425671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489709 -0.335322 0.880348 2 6 0 -0.762392 0.998769 0.351582 3 6 0 -1.935785 1.173855 -0.499067 4 6 0 -2.779458 0.149799 -0.766213 5 6 0 -2.516452 -1.170493 -0.230810 6 6 0 -1.428105 -1.402003 0.540500 7 1 0 -2.109218 2.171847 -0.902610 8 1 0 -3.663194 0.280249 -1.386977 9 1 0 -3.220840 -1.965479 -0.476099 10 1 0 -1.214498 -2.394263 0.936761 11 6 0 0.128688 2.022354 0.524788 12 1 0 0.886272 2.042250 1.300574 13 1 0 0.057474 2.950144 -0.029822 14 6 0 0.677089 -0.620897 1.547343 15 1 0 1.245216 0.129383 2.084539 16 1 0 0.909569 -1.627322 1.871313 17 8 0 1.770767 1.131906 -0.448028 18 16 0 2.065801 -0.280054 -0.289641 19 8 0 1.815876 -1.382196 -1.158753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573758 0.8104219 0.6885904 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 341.0342198920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000134 -0.000252 0.001804 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540832645305E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 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 -0.000045850 -0.000014744 -0.000074334 2 6 -0.000032921 0.000013067 -0.000058815 3 6 -0.000014643 0.000014138 -0.000006884 4 6 0.000003144 -0.000022980 0.000018938 5 6 0.000010051 0.000002505 0.000040129 6 6 -0.000042494 0.000015054 -0.000018668 7 1 0.000007981 0.000004723 -0.000012117 8 1 -0.000004992 -0.000001512 0.000011143 9 1 0.000003651 -0.000000825 -0.000005649 10 1 0.000013332 0.000000912 -0.000023225 11 6 0.000187689 0.000051676 -0.000124329 12 1 -0.000029623 -0.000020613 0.000044779 13 1 0.000009814 0.000004237 -0.000019435 14 6 0.000125405 0.000094522 0.000111995 15 1 0.000017057 0.000014460 -0.000081619 16 1 0.000051042 -0.000048104 -0.000082867 17 8 -0.000053330 0.000046084 0.000112391 18 16 -0.000192729 -0.000120940 0.000110904 19 8 -0.000012586 -0.000031661 0.000057664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192729 RMS 0.000061932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215230 RMS 0.000042192 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04495 0.00356 0.00820 0.01093 0.01163 Eigenvalues --- 0.01262 0.01482 0.01843 0.01986 0.02207 Eigenvalues --- 0.02418 0.02475 0.02827 0.03025 0.03370 Eigenvalues --- 0.04448 0.04710 0.05529 0.06249 0.06449 Eigenvalues --- 0.06623 0.07701 0.09482 0.10014 0.10946 Eigenvalues --- 0.11005 0.11126 0.11161 0.13373 0.14836 Eigenvalues --- 0.15030 0.15424 0.16518 0.25744 0.25750 Eigenvalues --- 0.26169 0.26261 0.26747 0.27206 0.27646 Eigenvalues --- 0.28041 0.29046 0.30772 0.38379 0.41136 Eigenvalues --- 0.46999 0.48116 0.51518 0.55254 0.59629 Eigenvalues --- 0.68911 Eigenvectors required to have negative eigenvalues: R15 R18 R19 D9 D19 1 -0.79474 -0.38193 0.17990 0.15233 -0.12991 R5 D12 R3 D22 D23 1 0.11984 0.11627 0.10556 -0.09583 0.09173 RFO step: Lambda0=8.413530274D-07 Lambda=-1.43711090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092668 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76039 -0.00004 0.00000 -0.00033 -0.00033 2.76006 R2 2.76048 -0.00002 0.00000 -0.00027 -0.00027 2.76021 R3 2.59647 -0.00012 0.00000 0.00011 0.00011 2.59658 R4 2.75868 0.00000 0.00000 -0.00024 -0.00024 2.75844 R5 2.58537 -0.00006 0.00000 0.00035 0.00035 2.58572 R6 2.55766 0.00002 0.00000 0.00020 0.00020 2.55786 R7 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R8 2.73782 -0.00001 0.00000 -0.00021 -0.00021 2.73761 R9 2.05568 0.00000 0.00000 0.00000 0.00000 2.05569 R10 2.55848 0.00003 0.00000 0.00021 0.00021 2.55869 R11 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R12 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R13 2.04944 -0.00001 0.00000 0.00002 0.00002 2.04946 R14 2.04707 -0.00001 0.00000 0.00002 0.00002 2.04709 R15 3.97997 0.00018 0.00000 -0.00258 -0.00258 3.97739 R16 2.04778 0.00004 0.00000 0.00017 0.00017 2.04795 R17 2.04571 0.00006 0.00000 0.00022 0.00022 2.04593 R18 4.39913 0.00022 0.00000 -0.00080 -0.00080 4.39833 R19 2.74223 0.00014 0.00000 0.00130 0.00130 2.74353 R20 2.69413 0.00006 0.00000 0.00018 0.00018 2.69430 A1 2.05191 0.00001 0.00000 0.00012 0.00012 2.05203 A2 2.12242 0.00000 0.00000 -0.00039 -0.00038 2.12204 A3 2.10214 -0.00001 0.00000 0.00025 0.00025 2.10239 A4 2.06067 0.00000 0.00000 0.00008 0.00008 2.06075 A5 2.11284 0.00001 0.00000 -0.00030 -0.00030 2.11255 A6 2.10315 -0.00001 0.00000 0.00010 0.00010 2.10324 A7 2.12387 0.00000 0.00000 -0.00006 -0.00006 2.12381 A8 2.04124 0.00000 0.00000 0.00012 0.00012 2.04136 A9 2.11802 0.00000 0.00000 -0.00005 -0.00005 2.11797 A10 2.09834 -0.00001 0.00000 -0.00001 -0.00001 2.09833 A11 2.12740 0.00000 0.00000 -0.00008 -0.00008 2.12732 A12 2.05742 0.00000 0.00000 0.00009 0.00009 2.05751 A13 2.10865 -0.00001 0.00000 -0.00002 -0.00002 2.10863 A14 2.05346 0.00001 0.00000 0.00010 0.00010 2.05355 A15 2.12107 0.00000 0.00000 -0.00008 -0.00008 2.12099 A16 2.12242 0.00000 0.00000 -0.00008 -0.00008 2.12234 A17 2.04253 0.00000 0.00000 0.00013 0.00013 2.04266 A18 2.11823 0.00000 0.00000 -0.00005 -0.00005 2.11818 A19 2.16429 0.00001 0.00000 0.00008 0.00008 2.16437 A20 2.13312 0.00000 0.00000 -0.00017 -0.00017 2.13296 A21 1.70421 0.00001 0.00000 0.00001 0.00001 1.70422 A22 1.97844 0.00000 0.00000 0.00000 0.00000 1.97844 A23 1.36283 -0.00003 0.00000 0.00035 0.00035 1.36318 A24 1.74862 0.00000 0.00000 0.00037 0.00037 1.74899 A25 2.14357 -0.00001 0.00000 -0.00009 -0.00009 2.14348 A26 2.11867 -0.00003 0.00000 -0.00023 -0.00023 2.11845 A27 1.66402 0.00006 0.00000 0.00034 0.00034 1.66436 A28 1.96356 0.00000 0.00000 -0.00047 -0.00047 1.96308 A29 1.54785 0.00004 0.00000 0.00098 0.00098 1.54883 A30 1.81746 0.00000 0.00000 0.00090 0.00090 1.81835 A31 2.11705 0.00001 0.00000 0.00044 0.00044 2.11749 A32 1.67831 -0.00010 0.00000 -0.00058 -0.00058 1.67773 A33 1.83722 0.00006 0.00000 0.00041 0.00040 1.83763 A34 2.27841 0.00000 0.00000 -0.00069 -0.00069 2.27773 D1 -0.01965 -0.00001 0.00000 -0.00067 -0.00067 -0.02032 D2 -3.03932 -0.00001 0.00000 0.00040 0.00040 -3.03892 D3 2.99814 0.00000 0.00000 -0.00082 -0.00082 2.99733 D4 -0.02152 0.00000 0.00000 0.00025 0.00025 -0.02128 D5 -0.00493 0.00003 0.00000 0.00155 0.00155 -0.00338 D6 3.13812 0.00002 0.00000 0.00159 0.00159 3.13970 D7 -3.02424 0.00001 0.00000 0.00175 0.00175 -3.02249 D8 0.11881 0.00001 0.00000 0.00178 0.00178 0.12059 D9 0.46717 0.00004 0.00000 0.00107 0.00107 0.46824 D10 -3.05883 -0.00009 0.00000 -0.00156 -0.00156 -3.06039 D11 -1.13651 -0.00005 0.00000 -0.00031 -0.00031 -1.13682 D12 -2.80174 0.00005 0.00000 0.00090 0.00090 -2.80084 D13 -0.04456 -0.00007 0.00000 -0.00172 -0.00172 -0.04628 D14 1.87776 -0.00004 0.00000 -0.00047 -0.00047 1.87729 D15 0.03510 -0.00001 0.00000 -0.00075 -0.00075 0.03435 D16 -3.11755 0.00000 0.00000 -0.00044 -0.00044 -3.11799 D17 3.05547 -0.00001 0.00000 -0.00183 -0.00183 3.05364 D18 -0.09718 -0.00001 0.00000 -0.00152 -0.00152 -0.09870 D19 -0.37386 0.00004 0.00000 -0.00009 -0.00009 -0.37395 D20 2.90629 0.00002 0.00000 0.00075 0.00075 2.90704 D21 1.03548 0.00001 0.00000 0.00034 0.00034 1.03582 D22 2.89262 0.00004 0.00000 0.00100 0.00100 2.89361 D23 -0.11042 0.00002 0.00000 0.00184 0.00184 -0.10858 D24 -1.98123 0.00001 0.00000 0.00143 0.00143 -1.97980 D25 -0.02501 0.00002 0.00000 0.00133 0.00133 -0.02368 D26 3.12467 0.00001 0.00000 0.00114 0.00114 3.12581 D27 3.12812 0.00001 0.00000 0.00101 0.00101 3.12913 D28 -0.00538 0.00000 0.00000 0.00081 0.00081 -0.00457 D29 -0.00102 -0.00001 0.00000 -0.00044 -0.00044 -0.00145 D30 -3.13677 -0.00002 0.00000 -0.00085 -0.00085 -3.13762 D31 3.13281 0.00000 0.00000 -0.00025 -0.00025 3.13255 D32 -0.00295 -0.00001 0.00000 -0.00067 -0.00067 -0.00362 D33 0.01599 -0.00002 0.00000 -0.00104 -0.00104 0.01496 D34 -3.12712 -0.00001 0.00000 -0.00107 -0.00107 -3.12819 D35 -3.13166 -0.00001 0.00000 -0.00061 -0.00061 -3.13227 D36 0.00841 0.00000 0.00000 -0.00064 -0.00064 0.00777 D37 -0.69429 -0.00001 0.00000 -0.00154 -0.00154 -0.69583 D38 1.45693 0.00000 0.00000 -0.00145 -0.00145 1.45548 D39 -2.87241 -0.00001 0.00000 -0.00147 -0.00147 -2.87389 D40 1.11261 -0.00002 0.00000 -0.00058 -0.00058 1.11203 D41 -1.24368 0.00000 0.00000 0.00031 0.00031 -1.24337 D42 -1.03139 -0.00001 0.00000 -0.00060 -0.00060 -1.03199 D43 2.89551 0.00001 0.00000 0.00029 0.00029 2.89580 D44 -3.00175 -0.00003 0.00000 -0.00044 -0.00044 -3.00219 D45 0.92515 0.00000 0.00000 0.00045 0.00045 0.92560 D46 -0.24852 0.00004 0.00000 0.00129 0.00129 -0.24723 D47 1.77877 0.00003 0.00000 0.00092 0.00092 1.77969 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-2.978196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472499 -0.350554 -0.865086 2 6 0 0.742297 0.999748 -0.378131 3 6 0 1.944248 1.214075 0.421938 4 6 0 2.814730 0.210250 0.680243 5 6 0 2.554436 -1.126164 0.185348 6 6 0 1.441752 -1.393305 -0.538448 7 1 0 2.116136 2.224087 0.795089 8 1 0 3.718786 0.369570 1.263902 9 1 0 3.281307 -1.903605 0.421105 10 1 0 1.230943 -2.397688 -0.904515 11 6 0 -0.173170 2.003872 -0.539102 12 1 0 -0.960950 1.992777 -1.284409 13 1 0 -0.096210 2.945745 -0.009542 14 6 0 -0.714618 -0.670530 -1.478588 15 1 0 -1.315745 0.057624 -2.010473 16 1 0 -0.941561 -1.687822 -1.771441 17 8 0 -1.758248 1.109800 0.518302 18 16 0 -2.035931 -0.310566 0.403378 19 8 0 -1.733137 -1.387793 1.286951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460559 0.000000 3 C 2.504105 1.459703 0.000000 4 C 2.861571 2.457324 1.353560 0.000000 5 C 2.457528 2.849712 2.430025 1.448680 0.000000 6 C 1.460641 2.498328 2.823699 2.437553 1.353999 7 H 3.476565 2.182403 1.090373 2.134658 3.433376 8 H 3.948361 3.457294 2.138008 1.087823 2.180873 9 H 3.457695 3.938884 3.392293 2.180190 1.090108 10 H 2.183471 3.472524 3.913196 3.438194 2.134528 11 C 2.463022 1.368304 2.455776 3.692076 4.214473 12 H 2.778814 2.169907 3.458059 4.614436 4.924014 13 H 3.452676 2.150780 2.710780 4.053678 4.862546 14 C 1.374050 2.474558 3.772705 4.229967 3.696349 15 H 2.162483 2.790640 4.228659 4.931943 4.604485 16 H 2.146935 3.464062 4.643254 4.870642 4.045551 17 O 3.003769 2.658652 3.705217 4.663426 4.869254 18 S 2.811196 3.169580 4.262241 4.886391 4.667356 19 O 3.251455 3.821077 4.587061 4.858491 4.434554 6 7 8 9 10 6 C 0.000000 7 H 3.913904 0.000000 8 H 3.397217 2.495498 0.000000 9 H 2.136612 4.305267 2.463537 0.000000 10 H 1.089600 5.003301 4.306867 2.491059 0.000000 11 C 3.761487 2.658849 4.590108 5.303186 4.634521 12 H 4.218410 3.721057 5.570334 6.007271 4.921879 13 H 4.633835 2.462255 4.776247 5.925307 5.578044 14 C 2.460934 4.643445 5.315837 4.593116 2.664177 15 H 3.446133 4.933816 6.013763 5.558045 3.706388 16 H 2.699480 5.589241 5.930009 4.763028 2.444431 17 O 4.197887 4.040928 5.576896 5.872577 4.823084 18 S 3.762132 4.880324 5.858315 5.550775 4.091348 19 O 3.662245 5.301369 5.728205 5.114724 3.822065 11 12 13 14 15 11 C 0.000000 12 H 1.084528 0.000000 13 H 1.083273 1.811409 0.000000 14 C 2.885867 2.681714 3.951957 0.000000 15 H 2.694122 2.097109 3.719170 1.083727 0.000000 16 H 3.967075 3.712733 5.028801 1.082658 1.801035 17 O 2.104742 2.159884 2.532130 2.871639 2.774452 18 S 3.116853 3.051164 3.812687 2.327497 2.545763 19 O 4.155883 4.316992 4.810403 3.033159 3.624424 16 17 18 19 16 H 0.000000 17 O 3.706290 0.000000 18 S 2.797198 1.451811 0.000000 19 O 3.173386 2.613317 1.425764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489719 -0.334893 0.880911 2 6 0 -0.762534 0.998917 0.351991 3 6 0 -1.935549 1.173722 -0.499014 4 6 0 -2.778474 0.149154 -0.767083 5 6 0 -2.515697 -1.170756 -0.230930 6 6 0 -1.427999 -1.401671 0.541666 7 1 0 -2.109371 2.171716 -0.902383 8 1 0 -3.661447 0.279166 -1.389028 9 1 0 -3.219777 -1.966006 -0.476258 10 1 0 -1.215107 -2.393520 0.939336 11 6 0 0.129150 2.022329 0.524567 12 1 0 0.887153 2.042170 1.299964 13 1 0 0.057438 2.950270 -0.029747 14 6 0 0.677547 -0.619859 1.547469 15 1 0 1.245194 0.130745 2.084902 16 1 0 0.909646 -1.626015 1.872934 17 8 0 1.769095 1.131990 -0.448992 18 16 0 2.065548 -0.280283 -0.289752 19 8 0 1.815548 -1.382697 -1.158652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569807 0.8106819 0.6888529 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 341.0468895376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000022 -0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540840205645E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9998 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 -0.000024588 0.000026215 -0.000054113 2 6 -0.000085840 0.000051931 -0.000026303 3 6 0.000046368 -0.000018313 0.000014237 4 6 -0.000022993 0.000045660 0.000014909 5 6 -0.000039179 -0.000029164 -0.000015503 6 6 0.000035285 -0.000006996 0.000018660 7 1 0.000002253 0.000000943 -0.000002759 8 1 0.000000008 0.000001118 -0.000001982 9 1 0.000002819 0.000000091 -0.000004925 10 1 0.000001591 0.000000828 -0.000002907 11 6 0.000165788 0.000015992 -0.000064832 12 1 0.000001725 -0.000008755 0.000008403 13 1 -0.000010389 -0.000008051 0.000006794 14 6 0.000002281 -0.000000265 0.000012178 15 1 0.000023111 -0.000004592 -0.000024393 16 1 0.000032285 -0.000007147 -0.000015490 17 8 -0.000097685 -0.000290713 0.000058616 18 16 -0.000024744 0.000233141 0.000050519 19 8 -0.000008098 -0.000001922 0.000028889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290713 RMS 0.000061516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220975 RMS 0.000030783 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03037 0.00277 0.00420 0.00832 0.01167 Eigenvalues --- 0.01229 0.01513 0.01839 0.01997 0.02227 Eigenvalues --- 0.02421 0.02480 0.02828 0.03023 0.03367 Eigenvalues --- 0.04361 0.04739 0.05539 0.06215 0.06454 Eigenvalues --- 0.06651 0.07489 0.09408 0.10014 0.10941 Eigenvalues --- 0.10971 0.11101 0.11151 0.13352 0.14831 Eigenvalues --- 0.15030 0.15419 0.16518 0.25747 0.25752 Eigenvalues --- 0.26176 0.26262 0.26762 0.27204 0.27651 Eigenvalues --- 0.28041 0.29419 0.31150 0.38432 0.41158 Eigenvalues --- 0.47000 0.48105 0.51522 0.55278 0.59629 Eigenvalues --- 0.68927 Eigenvectors required to have negative eigenvalues: R15 R18 D22 D19 D9 1 -0.77938 -0.35239 -0.18905 -0.17752 0.17237 R19 D12 R5 A23 R3 1 0.13519 0.13504 0.10902 0.10748 0.10328 RFO step: Lambda0=9.137104987D-07 Lambda=-7.53942092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087219 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76006 -0.00001 0.00000 -0.00043 -0.00043 2.75963 R2 2.76021 0.00001 0.00000 -0.00010 -0.00010 2.76011 R3 2.59658 -0.00003 0.00000 0.00058 0.00058 2.59716 R4 2.75844 0.00002 0.00000 -0.00008 -0.00008 2.75836 R5 2.58572 -0.00010 0.00000 0.00028 0.00028 2.58600 R6 2.55786 -0.00004 0.00000 0.00001 0.00001 2.55787 R7 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R8 2.73761 0.00003 0.00000 -0.00008 -0.00008 2.73753 R9 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R10 2.55869 -0.00003 0.00000 0.00002 0.00002 2.55871 R11 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R12 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R13 2.04946 -0.00001 0.00000 0.00002 0.00002 2.04948 R14 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R15 3.97739 0.00012 0.00000 -0.00368 -0.00368 3.97371 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R17 2.04593 0.00000 0.00000 0.00011 0.00011 2.04604 R18 4.39833 0.00009 0.00000 -0.00273 -0.00273 4.39560 R19 2.74353 -0.00022 0.00000 -0.00033 -0.00033 2.74319 R20 2.69430 0.00002 0.00000 0.00022 0.00022 2.69452 A1 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 A2 2.12204 0.00001 0.00000 0.00014 0.00014 2.12218 A3 2.10239 -0.00001 0.00000 -0.00025 -0.00025 2.10214 A4 2.06075 0.00000 0.00000 0.00011 0.00011 2.06086 A5 2.11255 0.00000 0.00000 -0.00010 -0.00010 2.11245 A6 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A7 2.12381 0.00000 0.00000 -0.00002 -0.00002 2.12379 A8 2.04136 0.00000 0.00000 0.00004 0.00004 2.04140 A9 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11795 A10 2.09833 0.00000 0.00000 -0.00006 -0.00006 2.09827 A11 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A12 2.05751 0.00000 0.00000 0.00006 0.00006 2.05757 A13 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A14 2.05355 0.00000 0.00000 0.00004 0.00004 2.05360 A15 2.12099 0.00000 0.00000 -0.00003 -0.00003 2.12096 A16 2.12234 0.00000 0.00000 0.00000 0.00000 2.12235 A17 2.04266 0.00000 0.00000 0.00004 0.00004 2.04270 A18 2.11818 0.00000 0.00000 -0.00005 -0.00005 2.11813 A19 2.16437 0.00000 0.00000 -0.00028 -0.00028 2.16409 A20 2.13296 0.00000 0.00000 0.00003 0.00003 2.13298 A21 1.70422 -0.00001 0.00000 -0.00002 -0.00002 1.70420 A22 1.97844 0.00000 0.00000 0.00014 0.00014 1.97858 A23 1.36318 0.00000 0.00000 0.00148 0.00148 1.36466 A24 1.74899 0.00000 0.00000 -0.00058 -0.00058 1.74841 A25 2.14348 -0.00001 0.00000 -0.00029 -0.00029 2.14319 A26 2.11845 -0.00001 0.00000 -0.00068 -0.00069 2.11776 A27 1.66436 0.00000 0.00000 0.00075 0.00075 1.66511 A28 1.96308 0.00001 0.00000 -0.00010 -0.00010 1.96299 A29 1.54883 0.00002 0.00000 0.00159 0.00159 1.55042 A30 1.81835 0.00002 0.00000 0.00066 0.00066 1.81902 A31 2.11749 0.00004 0.00000 0.00074 0.00073 2.11822 A32 1.67773 -0.00001 0.00000 0.00040 0.00039 1.67813 A33 1.83763 0.00003 0.00000 0.00006 0.00006 1.83769 A34 2.27773 -0.00002 0.00000 -0.00057 -0.00057 2.27715 D1 -0.02032 0.00000 0.00000 -0.00003 -0.00003 -0.02035 D2 -3.03892 0.00000 0.00000 0.00084 0.00084 -3.03808 D3 2.99733 -0.00001 0.00000 -0.00094 -0.00094 2.99639 D4 -0.02128 0.00000 0.00000 -0.00007 -0.00007 -0.02135 D5 -0.00338 0.00000 0.00000 0.00063 0.00063 -0.00275 D6 3.13970 0.00000 0.00000 0.00068 0.00068 3.14038 D7 -3.02249 0.00001 0.00000 0.00150 0.00150 -3.02099 D8 0.12059 0.00001 0.00000 0.00155 0.00155 0.12214 D9 0.46824 0.00003 0.00000 0.00338 0.00338 0.47162 D10 -3.06039 -0.00001 0.00000 -0.00006 -0.00006 -3.06046 D11 -1.13682 0.00001 0.00000 0.00103 0.00103 -1.13579 D12 -2.80084 0.00002 0.00000 0.00247 0.00247 -2.79837 D13 -0.04628 -0.00002 0.00000 -0.00098 -0.00098 -0.04726 D14 1.87729 0.00000 0.00000 0.00011 0.00011 1.87740 D15 0.03435 0.00000 0.00000 -0.00069 -0.00069 0.03367 D16 -3.11799 0.00000 0.00000 -0.00063 -0.00063 -3.11862 D17 3.05364 -0.00001 0.00000 -0.00155 -0.00155 3.05209 D18 -0.09870 -0.00001 0.00000 -0.00150 -0.00150 -0.10020 D19 -0.37395 0.00000 0.00000 -0.00183 -0.00183 -0.37577 D20 2.90704 -0.00002 0.00000 -0.00077 -0.00077 2.90627 D21 1.03582 -0.00001 0.00000 -0.00006 -0.00006 1.03576 D22 2.89361 0.00001 0.00000 -0.00095 -0.00095 2.89267 D23 -0.10858 -0.00001 0.00000 0.00010 0.00010 -0.10848 D24 -1.97980 -0.00001 0.00000 0.00082 0.00082 -1.97898 D25 -0.02368 0.00000 0.00000 0.00081 0.00081 -0.02288 D26 3.12581 0.00000 0.00000 0.00055 0.00055 3.12636 D27 3.12913 0.00000 0.00000 0.00075 0.00075 3.12988 D28 -0.00457 0.00000 0.00000 0.00050 0.00050 -0.00407 D29 -0.00145 0.00000 0.00000 -0.00019 -0.00019 -0.00164 D30 -3.13762 0.00000 0.00000 -0.00050 -0.00050 -3.13813 D31 3.13255 0.00000 0.00000 0.00006 0.00006 3.13261 D32 -0.00362 0.00000 0.00000 -0.00026 -0.00026 -0.00388 D33 0.01496 0.00000 0.00000 -0.00054 -0.00054 0.01441 D34 -3.12819 0.00000 0.00000 -0.00060 -0.00060 -3.12879 D35 -3.13227 0.00000 0.00000 -0.00021 -0.00021 -3.13248 D36 0.00777 0.00000 0.00000 -0.00027 -0.00027 0.00750 D37 -0.69583 0.00000 0.00000 -0.00233 -0.00233 -0.69816 D38 1.45548 -0.00001 0.00000 -0.00259 -0.00258 1.45289 D39 -2.87389 0.00000 0.00000 -0.00219 -0.00219 -2.87608 D40 1.11203 -0.00001 0.00000 -0.00241 -0.00241 1.10962 D41 -1.24337 0.00000 0.00000 -0.00199 -0.00199 -1.24536 D42 -1.03199 -0.00001 0.00000 -0.00230 -0.00230 -1.03429 D43 2.89580 0.00001 0.00000 -0.00188 -0.00188 2.89392 D44 -3.00219 -0.00002 0.00000 -0.00267 -0.00267 -3.00486 D45 0.92560 -0.00001 0.00000 -0.00225 -0.00225 0.92334 D46 -0.24723 0.00000 0.00000 0.00250 0.00250 -0.24473 D47 1.77969 0.00002 0.00000 0.00268 0.00268 1.78237 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004330 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy= 7.986903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472593 -0.350304 -0.865244 2 6 0 0.742462 0.999799 -0.378454 3 6 0 1.944454 1.214258 0.421443 4 6 0 2.814601 0.210298 0.680389 5 6 0 2.554283 -1.126064 0.185494 6 6 0 1.441828 -1.393041 -0.538737 7 1 0 2.116681 2.224435 0.793988 8 1 0 3.718459 0.369577 1.264358 9 1 0 3.281055 -1.903583 0.421314 10 1 0 1.231296 -2.397310 -0.905275 11 6 0 -0.173595 2.003734 -0.538526 12 1 0 -0.960961 1.992900 -1.284289 13 1 0 -0.096886 2.945331 -0.008443 14 6 0 -0.715251 -0.670783 -1.477764 15 1 0 -1.315451 0.056740 -2.011546 16 1 0 -0.941397 -1.688411 -1.770280 17 8 0 -1.755956 1.109772 0.519170 18 16 0 -2.035784 -0.309874 0.402782 19 8 0 -1.734867 -1.387953 1.286141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460333 0.000000 3 C 2.503955 1.459662 0.000000 4 C 2.861513 2.457279 1.353567 0.000000 5 C 2.457496 2.849566 2.429952 1.448637 0.000000 6 C 1.460590 2.498097 2.823577 2.437513 1.354011 7 H 3.476400 2.182392 1.090371 2.134653 3.433307 8 H 3.948300 3.457249 2.138010 1.087818 2.180869 9 H 3.457652 3.938745 3.392261 2.180182 1.090112 10 H 2.183452 3.472297 3.913080 3.438140 2.134512 11 C 2.462884 1.368455 2.455799 3.692084 4.214399 12 H 2.778719 2.169892 3.457924 4.614379 4.923935 13 H 3.452481 2.150932 2.710809 4.053597 4.862362 14 C 1.374359 2.474723 3.772850 4.230104 3.696426 15 H 2.162590 2.791300 4.229216 4.932284 4.604439 16 H 2.146856 3.463962 4.642981 4.870154 4.044882 17 O 3.002476 2.657050 3.703175 4.661013 4.867080 18 S 2.810957 3.169262 4.262115 4.886090 4.667129 19 O 3.252392 3.822224 4.588748 4.859938 4.435856 6 7 8 9 10 6 C 0.000000 7 H 3.913785 0.000000 8 H 3.397208 2.495483 0.000000 9 H 2.136611 4.305250 2.463595 0.000000 10 H 1.089601 5.003191 4.306849 2.491007 0.000000 11 C 3.761339 2.658885 4.590092 5.303114 4.634372 12 H 4.218274 3.720850 5.570256 6.007192 4.921746 13 H 4.633608 2.462411 4.776127 5.925128 5.577830 14 C 2.460979 4.643596 5.315954 4.593120 2.664147 15 H 3.445812 4.934517 6.014122 5.557836 3.705687 16 H 2.698834 5.589068 5.929469 4.762193 2.443638 17 O 4.196315 4.039223 5.574264 5.870380 4.822068 18 S 3.762112 4.880444 5.857924 5.550587 4.091724 19 O 3.663549 5.303394 5.729585 5.115982 3.823510 11 12 13 14 15 11 C 0.000000 12 H 1.084538 0.000000 13 H 1.083272 1.811500 0.000000 14 C 2.885931 2.681979 3.951906 0.000000 15 H 2.695256 2.098399 3.720387 1.083722 0.000000 16 H 3.967199 3.713303 5.028801 1.082716 1.801022 17 O 2.102797 2.159721 2.529855 2.870747 2.776228 18 S 3.115540 3.050282 3.811141 2.326051 2.546029 19 O 4.155782 4.316967 4.810019 3.032016 3.624608 16 17 18 19 16 H 0.000000 17 O 3.706065 0.000000 18 S 2.796470 1.451636 0.000000 19 O 3.172000 2.612915 1.425878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489709 -0.335250 0.880857 2 6 0 -0.762846 0.998550 0.352703 3 6 0 -1.935968 1.173663 -0.498023 4 6 0 -2.778360 0.148923 -0.767146 5 6 0 -2.515313 -1.171126 -0.231585 6 6 0 -1.427800 -1.402024 0.541298 7 1 0 -2.110341 2.171977 -0.900357 8 1 0 -3.661162 0.279012 -1.389307 9 1 0 -3.219158 -1.966468 -0.477302 10 1 0 -1.215020 -2.393892 0.938980 11 6 0 0.129292 2.021842 0.524835 12 1 0 0.886878 2.041736 1.300652 13 1 0 0.057676 2.949733 -0.029573 14 6 0 0.678400 -0.620819 1.546313 15 1 0 1.244942 0.129042 2.085936 16 1 0 0.909907 -1.627437 1.870966 17 8 0 1.766659 1.132277 -0.449567 18 16 0 2.065436 -0.279224 -0.289432 19 8 0 1.817483 -1.382111 -1.158506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574115 0.8108048 0.6889163 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 341.0639901120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 0.000001 -0.000144 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540816489729E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9998 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 -0.000073459 -0.000022167 -0.000020395 2 6 -0.000009205 -0.000002882 0.000003132 3 6 -0.000006803 0.000010690 -0.000009271 4 6 0.000008542 -0.000008376 0.000003860 5 6 0.000010737 0.000002389 0.000008009 6 6 -0.000008527 -0.000001335 -0.000012619 7 1 -0.000004755 -0.000000810 0.000007229 8 1 0.000003865 0.000001075 -0.000005495 9 1 0.000001839 0.000000128 -0.000001053 10 1 -0.000005224 -0.000002780 0.000006456 11 6 0.000017838 -0.000007424 -0.000025957 12 1 0.000002557 0.000007435 -0.000005944 13 1 -0.000003935 -0.000005919 0.000012024 14 6 0.000079675 0.000038815 0.000017281 15 1 -0.000002007 -0.000002372 0.000020291 16 1 -0.000005888 0.000007637 0.000009921 17 8 0.000013606 0.000154888 0.000000627 18 16 -0.000013569 -0.000165739 -0.000003607 19 8 -0.000005286 -0.000003254 -0.000004489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165739 RMS 0.000034903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146840 RMS 0.000018352 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03285 0.00321 0.00602 0.00830 0.01167 Eigenvalues --- 0.01342 0.01514 0.01849 0.01989 0.02230 Eigenvalues --- 0.02392 0.02484 0.02827 0.03022 0.03368 Eigenvalues --- 0.04335 0.04745 0.05538 0.06216 0.06454 Eigenvalues --- 0.06661 0.07489 0.09394 0.10014 0.10935 Eigenvalues --- 0.10961 0.11095 0.11150 0.13347 0.14831 Eigenvalues --- 0.15030 0.15418 0.16518 0.25748 0.25752 Eigenvalues --- 0.26178 0.26263 0.26764 0.27206 0.27651 Eigenvalues --- 0.28042 0.29527 0.31217 0.38508 0.41177 Eigenvalues --- 0.47001 0.48103 0.51552 0.55279 0.59629 Eigenvalues --- 0.68928 Eigenvectors required to have negative eigenvalues: R15 R18 D9 R19 D22 1 -0.72653 -0.45859 0.20761 0.15775 -0.15707 D12 D19 R5 R3 A29 1 0.15643 -0.15347 0.10728 0.10275 0.09047 RFO step: Lambda0=5.975635823D-09 Lambda=-1.98903554D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041487 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75963 0.00000 0.00000 0.00003 0.00003 2.75966 R2 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76010 R3 2.59716 -0.00008 0.00000 -0.00017 -0.00017 2.59699 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.58600 -0.00001 0.00000 -0.00003 -0.00003 2.58597 R6 2.55787 0.00001 0.00000 0.00003 0.00003 2.55790 R7 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R8 2.73753 0.00000 0.00000 0.00000 0.00000 2.73752 R9 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R10 2.55871 0.00001 0.00000 0.00003 0.00003 2.55874 R11 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R12 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R15 3.97371 0.00000 0.00000 0.00080 0.00080 3.97451 R16 2.04794 -0.00001 0.00000 0.00001 0.00001 2.04795 R17 2.04604 -0.00001 0.00000 -0.00001 -0.00001 2.04603 R18 4.39560 -0.00001 0.00000 0.00004 0.00004 4.39563 R19 2.74319 0.00015 0.00000 0.00042 0.00042 2.74362 R20 2.69452 0.00000 0.00000 -0.00003 -0.00003 2.69449 A1 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A2 2.12218 0.00000 0.00000 -0.00010 -0.00010 2.12208 A3 2.10214 0.00000 0.00000 0.00011 0.00011 2.10225 A4 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A5 2.11245 0.00000 0.00000 0.00001 0.00001 2.11246 A6 2.10314 0.00000 0.00000 0.00004 0.00004 2.10318 A7 2.12379 0.00000 0.00000 -0.00002 -0.00002 2.12377 A8 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A9 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A10 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A11 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A12 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A13 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A14 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A15 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A16 2.12235 0.00000 0.00000 -0.00002 -0.00002 2.12233 A17 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A18 2.11813 0.00000 0.00000 0.00001 0.00001 2.11814 A19 2.16409 0.00000 0.00000 0.00009 0.00009 2.16418 A20 2.13298 0.00000 0.00000 -0.00005 -0.00005 2.13293 A21 1.70420 0.00001 0.00000 0.00008 0.00008 1.70428 A22 1.97858 0.00000 0.00000 0.00000 0.00000 1.97858 A23 1.36466 0.00000 0.00000 -0.00028 -0.00028 1.36438 A24 1.74841 -0.00001 0.00000 -0.00013 -0.00013 1.74828 A25 2.14319 0.00000 0.00000 0.00003 0.00003 2.14322 A26 2.11776 0.00000 0.00000 0.00010 0.00010 2.11786 A27 1.66511 0.00003 0.00000 0.00003 0.00003 1.66514 A28 1.96299 0.00000 0.00000 0.00004 0.00004 1.96303 A29 1.55042 -0.00001 0.00000 -0.00030 -0.00030 1.55012 A30 1.81902 -0.00003 0.00000 -0.00022 -0.00022 1.81880 A31 2.11822 -0.00002 0.00000 -0.00021 -0.00021 2.11801 A32 1.67813 -0.00002 0.00000 -0.00019 -0.00019 1.67794 A33 1.83769 0.00000 0.00000 0.00008 0.00008 1.83778 A34 2.27715 0.00002 0.00000 0.00009 0.00009 2.27724 D1 -0.02035 0.00000 0.00000 0.00007 0.00007 -0.02028 D2 -3.03808 -0.00001 0.00000 -0.00038 -0.00038 -3.03846 D3 2.99639 0.00000 0.00000 0.00029 0.00029 2.99668 D4 -0.02135 -0.00001 0.00000 -0.00016 -0.00016 -0.02150 D5 -0.00275 0.00000 0.00000 -0.00053 -0.00053 -0.00328 D6 3.14038 0.00000 0.00000 -0.00062 -0.00062 3.13976 D7 -3.02099 0.00000 0.00000 -0.00073 -0.00073 -3.02172 D8 0.12214 -0.00001 0.00000 -0.00083 -0.00083 0.12132 D9 0.47162 -0.00001 0.00000 -0.00056 -0.00056 0.47106 D10 -3.06046 -0.00001 0.00000 -0.00002 -0.00002 -3.06048 D11 -1.13579 -0.00002 0.00000 -0.00023 -0.00023 -1.13602 D12 -2.79837 -0.00001 0.00000 -0.00034 -0.00034 -2.79871 D13 -0.04726 0.00000 0.00000 0.00020 0.00020 -0.04706 D14 1.87740 -0.00002 0.00000 -0.00001 -0.00001 1.87739 D15 0.03367 0.00000 0.00000 0.00050 0.00050 0.03417 D16 -3.11862 0.00000 0.00000 0.00050 0.00050 -3.11812 D17 3.05209 0.00001 0.00000 0.00095 0.00095 3.05304 D18 -0.10020 0.00001 0.00000 0.00095 0.00095 -0.09925 D19 -0.37577 0.00000 0.00000 0.00021 0.00021 -0.37556 D20 2.90627 0.00000 0.00000 -0.00019 -0.00019 2.90608 D21 1.03576 0.00001 0.00000 -0.00007 -0.00007 1.03569 D22 2.89267 -0.00001 0.00000 -0.00024 -0.00024 2.89242 D23 -0.10848 -0.00001 0.00000 -0.00065 -0.00065 -0.10912 D24 -1.97898 0.00000 0.00000 -0.00053 -0.00053 -1.97951 D25 -0.02288 0.00000 0.00000 -0.00063 -0.00063 -0.02350 D26 3.12636 -0.00001 0.00000 -0.00056 -0.00056 3.12580 D27 3.12988 0.00000 0.00000 -0.00063 -0.00063 3.12925 D28 -0.00407 0.00000 0.00000 -0.00056 -0.00056 -0.00464 D29 -0.00164 0.00000 0.00000 0.00016 0.00016 -0.00148 D30 -3.13813 0.00000 0.00000 0.00031 0.00031 -3.13782 D31 3.13261 0.00000 0.00000 0.00009 0.00009 3.13271 D32 -0.00388 0.00000 0.00000 0.00024 0.00024 -0.00363 D33 0.01441 0.00000 0.00000 0.00043 0.00043 0.01484 D34 -3.12879 0.00000 0.00000 0.00053 0.00053 -3.12826 D35 -3.13248 0.00000 0.00000 0.00027 0.00027 -3.13221 D36 0.00750 0.00000 0.00000 0.00037 0.00037 0.00788 D37 -0.69816 0.00001 0.00000 0.00082 0.00082 -0.69734 D38 1.45289 0.00001 0.00000 0.00090 0.00090 1.45379 D39 -2.87608 0.00001 0.00000 0.00089 0.00089 -2.87519 D40 1.10962 0.00001 0.00000 0.00076 0.00076 1.11038 D41 -1.24536 0.00000 0.00000 0.00072 0.00072 -1.24464 D42 -1.03429 0.00000 0.00000 0.00076 0.00076 -1.03353 D43 2.89392 0.00000 0.00000 0.00072 0.00072 2.89464 D44 -3.00486 0.00001 0.00000 0.00081 0.00081 -3.00405 D45 0.92334 0.00000 0.00000 0.00078 0.00078 0.92412 D46 -0.24473 0.00001 0.00000 -0.00084 -0.00084 -0.24556 D47 1.78237 0.00000 0.00000 -0.00087 -0.00087 1.78150 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-9.646359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3536 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4486 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0896 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3261 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4516 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.573 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.5919 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.4436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0786 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.0344 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.5011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.684 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.9635 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.3496 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2221 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.8865 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.8901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8147 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.6624 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5223 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6016 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.0383 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.36 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.993 -DE/DX = 0.0 ! ! A20 A(2,11,13) 122.211 -DE/DX = 0.0 ! ! A21 A(2,11,17) 97.6435 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3642 -DE/DX = 0.0 ! ! A23 A(12,11,17) 78.1891 -DE/DX = 0.0 ! ! A24 A(13,11,17) 100.1766 -DE/DX = 0.0 ! ! A25 A(1,14,15) 122.7958 -DE/DX = 0.0 ! ! A26 A(1,14,16) 121.3388 -DE/DX = 0.0 ! ! A27 A(1,14,18) 95.4037 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.4708 -DE/DX = 0.0 ! ! A29 A(15,14,18) 88.8327 -DE/DX = 0.0 ! ! A30 A(16,14,18) 104.2219 -DE/DX = 0.0 ! ! A31 A(11,17,18) 121.3652 -DE/DX = 0.0 ! ! A32 A(14,18,17) 96.1496 -DE/DX = 0.0 ! ! A33 A(14,18,19) 105.2921 -DE/DX = 0.0 ! ! A34 A(17,18,19) 130.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1657 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -174.069 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 171.6803 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -1.223 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1577 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9305 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -173.0899 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 6.9984 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 27.0219 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -175.3512 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -65.0761 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -160.3348 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) -2.7079 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 107.5672 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.929 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -178.6837 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 174.8717 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -5.741 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -21.5303 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 166.5168 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) 59.3447 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 165.7377 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -6.2153 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) -113.3873 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.3107 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.1271 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.3288 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.2334 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0939 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.8016 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.4855 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2222 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.8257 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.2663 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.478 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.43 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) -40.0018 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 83.2447 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -164.7871 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 63.5766 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -71.3536 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -59.2603 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 165.8095 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) -172.166 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 52.9038 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -14.0218 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 102.1222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472593 -0.350304 -0.865244 2 6 0 0.742462 0.999799 -0.378454 3 6 0 1.944454 1.214258 0.421443 4 6 0 2.814601 0.210298 0.680389 5 6 0 2.554283 -1.126064 0.185494 6 6 0 1.441828 -1.393041 -0.538737 7 1 0 2.116681 2.224435 0.793988 8 1 0 3.718459 0.369577 1.264358 9 1 0 3.281055 -1.903583 0.421314 10 1 0 1.231296 -2.397310 -0.905275 11 6 0 -0.173595 2.003734 -0.538526 12 1 0 -0.960961 1.992900 -1.284289 13 1 0 -0.096886 2.945331 -0.008443 14 6 0 -0.715251 -0.670783 -1.477764 15 1 0 -1.315451 0.056740 -2.011546 16 1 0 -0.941397 -1.688411 -1.770280 17 8 0 -1.755956 1.109772 0.519170 18 16 0 -2.035784 -0.309874 0.402782 19 8 0 -1.734867 -1.387953 1.286141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460333 0.000000 3 C 2.503955 1.459662 0.000000 4 C 2.861513 2.457279 1.353567 0.000000 5 C 2.457496 2.849566 2.429952 1.448637 0.000000 6 C 1.460590 2.498097 2.823577 2.437513 1.354011 7 H 3.476400 2.182392 1.090371 2.134653 3.433307 8 H 3.948300 3.457249 2.138010 1.087818 2.180869 9 H 3.457652 3.938745 3.392261 2.180182 1.090112 10 H 2.183452 3.472297 3.913080 3.438140 2.134512 11 C 2.462884 1.368455 2.455799 3.692084 4.214399 12 H 2.778719 2.169892 3.457924 4.614379 4.923935 13 H 3.452481 2.150932 2.710809 4.053597 4.862362 14 C 1.374359 2.474723 3.772850 4.230104 3.696426 15 H 2.162590 2.791300 4.229216 4.932284 4.604439 16 H 2.146856 3.463962 4.642981 4.870154 4.044882 17 O 3.002476 2.657050 3.703175 4.661013 4.867080 18 S 2.810957 3.169262 4.262115 4.886090 4.667129 19 O 3.252392 3.822224 4.588748 4.859938 4.435856 6 7 8 9 10 6 C 0.000000 7 H 3.913785 0.000000 8 H 3.397208 2.495483 0.000000 9 H 2.136611 4.305250 2.463595 0.000000 10 H 1.089601 5.003191 4.306849 2.491007 0.000000 11 C 3.761339 2.658885 4.590092 5.303114 4.634372 12 H 4.218274 3.720850 5.570256 6.007192 4.921746 13 H 4.633608 2.462411 4.776127 5.925128 5.577830 14 C 2.460979 4.643596 5.315954 4.593120 2.664147 15 H 3.445812 4.934517 6.014122 5.557836 3.705687 16 H 2.698834 5.589068 5.929469 4.762193 2.443638 17 O 4.196315 4.039223 5.574264 5.870380 4.822068 18 S 3.762112 4.880444 5.857924 5.550587 4.091724 19 O 3.663549 5.303394 5.729585 5.115982 3.823510 11 12 13 14 15 11 C 0.000000 12 H 1.084538 0.000000 13 H 1.083272 1.811500 0.000000 14 C 2.885931 2.681979 3.951906 0.000000 15 H 2.695256 2.098399 3.720387 1.083722 0.000000 16 H 3.967199 3.713303 5.028801 1.082716 1.801022 17 O 2.102797 2.159721 2.529855 2.870747 2.776228 18 S 3.115540 3.050282 3.811141 2.326051 2.546029 19 O 4.155782 4.316967 4.810019 3.032016 3.624608 16 17 18 19 16 H 0.000000 17 O 3.706065 0.000000 18 S 2.796470 1.451636 0.000000 19 O 3.172000 2.612915 1.425878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489709 -0.335250 0.880857 2 6 0 -0.762846 0.998550 0.352703 3 6 0 -1.935968 1.173663 -0.498023 4 6 0 -2.778360 0.148923 -0.767146 5 6 0 -2.515313 -1.171126 -0.231585 6 6 0 -1.427800 -1.402024 0.541298 7 1 0 -2.110341 2.171977 -0.900357 8 1 0 -3.661162 0.279012 -1.389307 9 1 0 -3.219158 -1.966468 -0.477302 10 1 0 -1.215020 -2.393892 0.938980 11 6 0 0.129292 2.021842 0.524835 12 1 0 0.886878 2.041736 1.300652 13 1 0 0.057676 2.949733 -0.029573 14 6 0 0.678400 -0.620819 1.546313 15 1 0 1.244942 0.129042 2.085936 16 1 0 0.909907 -1.627437 1.870966 17 8 0 1.766659 1.132277 -0.449567 18 16 0 2.065436 -0.279224 -0.289432 19 8 0 1.817483 -1.382111 -1.158506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574115 0.8108048 0.6889163 ********************************************************************** 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 -- -1.16692 -1.09743 -1.08160 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56412 -0.54222 Alpha occ. eigenvalues -- -0.53459 -0.52714 -0.51717 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45412 -0.43961 -0.43349 -0.42445 Alpha occ. eigenvalues -- -0.39985 -0.37828 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00812 0.02269 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10421 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28463 0.29406 Alpha virt. eigenvalues -- 0.30010 0.30525 0.33603 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16692 -1.09743 -1.08160 -1.01589 -0.98976 1 1 C 1S 0.09716 0.38023 -0.12732 -0.27194 -0.31007 2 1PX 0.03424 -0.03686 0.04708 -0.15038 -0.04026 3 1PY 0.00678 0.03571 0.01146 -0.08267 0.18561 4 1PZ -0.00917 -0.04393 0.02573 -0.06009 -0.06055 5 2 C 1S 0.06813 0.38367 -0.11018 -0.27908 0.29194 6 1PX 0.02354 -0.01059 0.04865 -0.16613 -0.03755 7 1PY -0.01769 -0.05935 0.03631 -0.04592 0.19153 8 1PZ 0.00481 -0.00590 0.01386 -0.08305 -0.08857 9 3 C 1S 0.02351 0.30714 -0.15174 0.14475 0.38244 10 1PX 0.01036 0.03229 0.00471 -0.13182 0.03099 11 1PY -0.00766 -0.09031 0.05336 -0.10977 0.01344 12 1PZ 0.00673 0.04641 -0.01388 -0.05445 0.01741 13 4 C 1S 0.01503 0.27684 -0.16422 0.36621 0.17688 14 1PX 0.00850 0.09254 -0.04637 0.03898 0.04927 15 1PY -0.00031 -0.00293 0.00635 -0.04773 0.13499 16 1PZ 0.00493 0.06169 -0.03277 0.03948 -0.00466 17 5 C 1S 0.01742 0.28008 -0.16956 0.37495 -0.15788 18 1PX 0.00947 0.07608 -0.03879 0.01535 -0.08770 19 1PY 0.00541 0.07246 -0.03907 0.06647 0.07892 20 1PZ 0.00375 0.03010 -0.01491 -0.00700 -0.07872 21 6 C 1S 0.03675 0.30284 -0.16262 0.15007 -0.36708 22 1PX 0.01452 -0.00726 0.01899 -0.15420 -0.04007 23 1PY 0.01569 0.10454 -0.04567 -0.00652 -0.01963 24 1PZ 0.00064 -0.03300 0.02464 -0.09607 -0.01964 25 7 H 1S 0.00663 0.09594 -0.04549 0.03475 0.17746 26 8 H 1S 0.00299 0.07870 -0.04979 0.13845 0.07093 27 9 H 1S 0.00365 0.08041 -0.05205 0.14335 -0.06408 28 10 H 1S 0.01325 0.09184 -0.05042 0.03757 -0.16770 29 11 C 1S 0.04406 0.20565 -0.00392 -0.33864 0.31383 30 1PX 0.00056 -0.05318 0.03969 0.04414 -0.08908 31 1PY -0.02948 -0.08541 0.00457 0.08569 -0.03165 32 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04005 33 12 H 1S 0.02622 0.08192 0.01752 -0.15052 0.09576 34 13 H 1S 0.01078 0.06884 -0.00184 -0.11767 0.14620 35 14 C 1S 0.09878 0.18245 -0.02707 -0.30859 -0.30696 36 1PX 0.00116 -0.08339 0.03506 0.07193 0.09606 37 1PY 0.01572 0.03645 0.01509 -0.05437 0.02749 38 1PZ -0.04583 -0.04848 0.01281 0.04138 0.04129 39 15 H 1S 0.04542 0.07299 0.00783 -0.13943 -0.09550 40 16 H 1S 0.03498 0.05687 -0.01706 -0.10548 -0.14021 41 17 O 1S 0.39569 0.16973 0.59319 0.15419 0.03062 42 1PX 0.02500 -0.01486 0.04297 0.05877 -0.02198 43 1PY -0.23596 -0.03183 -0.17831 -0.06501 0.01467 44 1PZ 0.00758 0.03350 0.04030 -0.03088 0.00264 45 18 S 1S 0.62515 -0.05909 0.05795 0.03911 -0.00586 46 1PX -0.12198 -0.02344 -0.01403 0.03443 0.01739 47 1PY 0.01111 0.16771 0.42111 0.08129 -0.00056 48 1PZ -0.18338 0.09986 0.09824 -0.05426 -0.04741 49 1D 0 -0.02566 -0.00854 -0.03367 -0.01123 -0.00119 50 1D+1 0.01118 -0.00765 -0.00698 0.00485 0.00459 51 1D-1 0.04952 -0.02983 -0.05374 -0.00611 0.00756 52 1D+2 -0.08194 0.00795 -0.02454 -0.01968 -0.00526 53 1D-2 -0.00399 -0.01393 -0.03386 -0.00482 -0.00161 54 19 O 1S 0.47460 -0.28249 -0.47904 -0.02371 0.05901 55 1PX 0.02943 -0.02665 -0.03264 0.00838 0.00905 56 1PY 0.22477 -0.07546 -0.09072 0.00980 0.01410 57 1PZ 0.14888 -0.05993 -0.10122 -0.01353 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71335 1 1 C 1S -0.13626 -0.18335 0.20361 0.16178 -0.13086 2 1PX -0.14823 0.22230 -0.01403 -0.04678 0.09431 3 1PY 0.01981 -0.00036 0.30598 -0.09999 0.13129 4 1PZ -0.08518 0.12752 -0.08082 0.02861 0.05405 5 2 C 1S 0.10884 -0.19994 0.21731 -0.14604 0.16046 6 1PX 0.13705 0.17438 0.10166 0.08224 -0.11979 7 1PY 0.14118 0.14446 -0.25721 -0.06334 0.03448 8 1PZ 0.04168 0.06551 0.14588 0.06733 -0.08914 9 3 C 1S -0.30082 -0.17140 -0.28633 -0.07353 0.10645 10 1PX 0.13931 -0.14439 0.05285 -0.15103 0.18567 11 1PY 0.06896 -0.04315 -0.17304 -0.07637 0.08888 12 1PZ 0.07020 -0.08822 0.08584 -0.08120 0.10141 13 4 C 1S -0.26358 0.30223 0.10913 0.16771 -0.18829 14 1PX -0.03375 -0.11952 -0.06539 -0.05362 0.07105 15 1PY -0.20571 -0.15398 -0.22699 0.06317 -0.09172 16 1PZ 0.03399 -0.03775 0.02117 -0.05287 0.07413 17 5 C 1S 0.30194 0.27563 0.10345 -0.14676 0.19182 18 1PX 0.08461 -0.16800 -0.14113 0.00150 -0.04887 19 1PY -0.14292 0.05063 0.14543 0.10894 -0.12680 20 1PZ 0.09580 -0.12555 -0.13068 -0.02700 0.00514 21 6 C 1S 0.28019 -0.19863 -0.29884 0.04901 -0.12706 22 1PX -0.16267 -0.12112 -0.01988 0.15537 -0.18481 23 1PY -0.05313 -0.07509 0.18804 0.06588 -0.06200 24 1PZ -0.08809 -0.06447 -0.06075 0.09169 -0.09878 25 7 H 1S -0.12568 -0.06555 -0.24986 -0.04256 0.05750 26 8 H 1S -0.12722 0.19355 0.05821 0.12450 -0.15389 27 9 H 1S 0.15055 0.18167 0.05572 -0.11082 0.16354 28 10 H 1S 0.11606 -0.07446 -0.25268 0.02459 -0.06670 29 11 C 1S 0.36730 0.27445 -0.15001 0.12076 -0.20909 30 1PX -0.01726 0.09135 -0.02568 0.14437 -0.10425 31 1PY -0.00270 0.05761 -0.17514 0.07429 -0.11820 32 1PZ -0.00291 0.05001 0.04924 0.02343 -0.07162 33 12 H 1S 0.15465 0.19283 -0.06936 0.12475 -0.16431 34 13 H 1S 0.16777 0.13581 -0.17391 0.08562 -0.13450 35 14 C 1S -0.33203 0.31796 -0.16508 -0.09034 0.23976 36 1PX 0.02964 0.09545 -0.07809 -0.16667 0.10614 37 1PY 0.00325 0.02336 0.14302 -0.01675 0.00497 38 1PZ 0.01044 0.05888 -0.08023 -0.02339 0.13812 39 15 H 1S -0.13518 0.20959 -0.07439 -0.10498 0.18004 40 16 H 1S -0.14841 0.15594 -0.17929 -0.06044 0.15026 41 17 O 1S 0.05726 -0.05191 -0.03159 0.41798 0.29732 42 1PX -0.03523 -0.04908 0.00430 -0.07445 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1.13723 30 1PX 0.94319 31 1PY 1.02697 32 1PZ 0.99412 33 12 H 1S 0.84888 34 13 H 1S 0.85259 35 14 C 1S 1.12812 36 1PX 1.09152 37 1PY 1.17042 38 1PZ 1.13953 39 15 H 1S 0.82670 40 16 H 1S 0.82641 41 17 O 1S 1.88450 42 1PX 1.62485 43 1PY 1.42188 44 1PZ 1.71411 45 18 S 1S 1.87477 46 1PX 0.83038 47 1PY 0.77139 48 1PZ 0.85483 49 1D 0 0.07089 50 1D+1 0.01592 51 1D-1 0.12714 52 1D+2 0.18497 53 1D-2 0.07820 54 19 O 1S 1.87481 55 1PX 1.64451 56 1PY 1.47306 57 1PZ 1.62954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141878 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.079296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.209040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058318 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852587 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529592 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826702 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645343 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808479 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621928 Mulliken charges: 1 1 C 0.191521 2 C -0.141878 3 C -0.079296 4 C -0.209040 5 C -0.058318 6 C -0.243004 7 H 0.143516 8 H 0.153602 9 H 0.142549 10 H 0.161782 11 C -0.101515 12 H 0.151123 13 H 0.147413 14 C -0.529592 15 H 0.173298 16 H 0.173590 17 O -0.645343 18 S 1.191521 19 O -0.621928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191521 2 C -0.141878 3 C 0.064220 4 C -0.055438 5 C 0.084232 6 C -0.081222 11 C 0.197020 14 C -0.182704 17 O -0.645343 18 S 1.191521 19 O -0.621928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3987 Z= 2.4959 Tot= 2.8938 N-N= 3.410639901120D+02 E-N=-6.107078301934D+02 KE=-3.438873642414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166920 -0.910273 2 O -1.097426 -1.073163 3 O -1.081601 -0.901666 4 O -1.015887 -1.014833 5 O -0.989757 -1.004418 6 O -0.902929 -0.910538 7 O -0.846313 -0.860949 8 O -0.773029 -0.778208 9 O -0.746377 -0.663241 10 O -0.713353 -0.678514 11 O -0.632996 -0.623528 12 O -0.610599 -0.581163 13 O -0.591263 -0.608804 14 O -0.564119 -0.457055 15 O -0.542218 -0.411877 16 O -0.534591 -0.438369 17 O -0.527140 -0.524062 18 O -0.517169 -0.439507 19 O -0.510289 -0.510923 20 O -0.496218 -0.483951 21 O -0.478648 -0.444150 22 O -0.454120 -0.442654 23 O -0.439615 -0.332764 24 O -0.433489 -0.429628 25 O -0.424445 -0.287724 26 O -0.399847 -0.381541 27 O -0.378278 -0.372119 28 O -0.341865 -0.293107 29 O -0.310614 -0.335638 30 V -0.035462 -0.293195 31 V -0.008117 -0.172450 32 V 0.022686 -0.138811 33 V 0.031841 -0.272284 34 V 0.045136 -0.197245 35 V 0.093215 -0.224278 36 V 0.104211 -0.046640 37 V 0.140928 -0.216705 38 V 0.143113 -0.210921 39 V 0.158661 -0.229729 40 V 0.169287 -0.198200 41 V 0.181688 -0.213863 42 V 0.187314 -0.207647 43 V 0.193707 -0.211952 44 V 0.206818 -0.223420 45 V 0.208171 -0.236798 46 V 0.212830 -0.253353 47 V 0.214351 -0.248252 48 V 0.214706 -0.242321 49 V 0.223198 -0.221091 50 V 0.224982 -0.220803 51 V 0.226762 -0.233534 52 V 0.233134 -0.242246 53 V 0.284628 -0.064576 54 V 0.294060 -0.120918 55 V 0.300103 -0.095997 56 V 0.305253 -0.103153 57 V 0.336033 -0.038819 Total kinetic energy from orbitals=-3.438873642414D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|OHC15|23-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.4725934509,- 0.3503042596,-0.8652440545|C,0.7424615431,0.9997990449,-0.3784540124|C ,1.9444544047,1.2142580399,0.4214426933|C,2.8146008197,0.2102979144,0. 6803893357|C,2.5542833592,-1.1260637282,0.1854943504|C,1.4418275417,-1 .3930411055,-0.5387368093|H,2.116681429,2.2244345918,0.7939881689|H,3. 718459128,0.369576654,1.2643576368|H,3.2810545503,-1.9035830391,0.4213 139694|H,1.2312957675,-2.3973096626,-0.9052751698|C,-0.1735951866,2.00 37337031,-0.5385263939|H,-0.960960894,1.9928998085,-1.2842885728|H,-0. 096885843,2.9453310412,-0.0084430739|C,-0.7152509964,-0.6707830997,-1. 4777637006|H,-1.3154513741,0.0567403569,-2.011545673|H,-0.9413969516,- 1.6884111093,-1.7702804899|O,-1.755956216,1.1097723643,0.519169829|S,- 2.0357837191,-0.3098742595,0.4027820116|O,-1.7348668131,-1.3879532556, 1.286140955||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8.9 20e-009|RMSF=3.490e-005|Dipole=0.1225134,0.5300984,-1.0000721|PG=C01 [ X(C8H8O2S1)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:19:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4725934509,-0.3503042596,-0.8652440545 C,0,0.7424615431,0.9997990449,-0.3784540124 C,0,1.9444544047,1.2142580399,0.4214426933 C,0,2.8146008197,0.2102979144,0.6803893357 C,0,2.5542833592,-1.1260637282,0.1854943504 C,0,1.4418275417,-1.3930411055,-0.5387368093 H,0,2.116681429,2.2244345918,0.7939881689 H,0,3.718459128,0.369576654,1.2643576368 H,0,3.2810545503,-1.9035830391,0.4213139694 H,0,1.2312957675,-2.3973096626,-0.9052751698 C,0,-0.1735951866,2.0037337031,-0.5385263939 H,0,-0.960960894,1.9928998085,-1.2842885728 H,0,-0.096885843,2.9453310412,-0.0084430739 C,0,-0.7152509964,-0.6707830997,-1.4777637006 H,0,-1.3154513741,0.0567403569,-2.011545673 H,0,-0.9413969516,-1.6884111093,-1.7702804899 O,0,-1.755956216,1.1097723643,0.519169829 S,0,-2.0357837191,-0.3098742595,0.4027820116 O,0,-1.7348668131,-1.3879532556,1.286140955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3685 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3536 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4486 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3261 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4516 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.573 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.5919 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.4436 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0786 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.0344 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.5011 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.684 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9635 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.3496 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2221 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.8865 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.8901 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8147 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6624 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5223 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6016 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.0383 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.36 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.993 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.211 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 97.6435 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3642 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 78.1891 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 100.1766 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 122.7958 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 121.3388 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 95.4037 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.4708 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 88.8327 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 104.2219 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 121.3652 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 96.1496 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 105.2921 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 130.4713 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1657 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -174.069 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 171.6803 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -1.223 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1577 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9305 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -173.0899 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 6.9984 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 27.0219 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -175.3512 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -65.0761 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -160.3348 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) -2.7079 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 107.5672 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.929 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -178.6837 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 174.8717 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -5.741 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -21.5303 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 166.5168 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) 59.3447 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 165.7377 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -6.2153 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) -113.3873 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3107 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.1271 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.3288 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.2334 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0939 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.8016 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.4855 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2222 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.8257 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.2663 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.478 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.43 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) -40.0018 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 83.2447 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -164.7871 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 63.5766 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -71.3536 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -59.2603 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 165.8095 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) -172.166 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 52.9038 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -14.0218 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 102.1222 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472593 -0.350304 -0.865244 2 6 0 0.742462 0.999799 -0.378454 3 6 0 1.944454 1.214258 0.421443 4 6 0 2.814601 0.210298 0.680389 5 6 0 2.554283 -1.126064 0.185494 6 6 0 1.441828 -1.393041 -0.538737 7 1 0 2.116681 2.224435 0.793988 8 1 0 3.718459 0.369577 1.264358 9 1 0 3.281055 -1.903583 0.421314 10 1 0 1.231296 -2.397310 -0.905275 11 6 0 -0.173595 2.003734 -0.538526 12 1 0 -0.960961 1.992900 -1.284289 13 1 0 -0.096886 2.945331 -0.008443 14 6 0 -0.715251 -0.670783 -1.477764 15 1 0 -1.315451 0.056740 -2.011546 16 1 0 -0.941397 -1.688411 -1.770280 17 8 0 -1.755956 1.109772 0.519170 18 16 0 -2.035784 -0.309874 0.402782 19 8 0 -1.734867 -1.387953 1.286141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460333 0.000000 3 C 2.503955 1.459662 0.000000 4 C 2.861513 2.457279 1.353567 0.000000 5 C 2.457496 2.849566 2.429952 1.448637 0.000000 6 C 1.460590 2.498097 2.823577 2.437513 1.354011 7 H 3.476400 2.182392 1.090371 2.134653 3.433307 8 H 3.948300 3.457249 2.138010 1.087818 2.180869 9 H 3.457652 3.938745 3.392261 2.180182 1.090112 10 H 2.183452 3.472297 3.913080 3.438140 2.134512 11 C 2.462884 1.368455 2.455799 3.692084 4.214399 12 H 2.778719 2.169892 3.457924 4.614379 4.923935 13 H 3.452481 2.150932 2.710809 4.053597 4.862362 14 C 1.374359 2.474723 3.772850 4.230104 3.696426 15 H 2.162590 2.791300 4.229216 4.932284 4.604439 16 H 2.146856 3.463962 4.642981 4.870154 4.044882 17 O 3.002476 2.657050 3.703175 4.661013 4.867080 18 S 2.810957 3.169262 4.262115 4.886090 4.667129 19 O 3.252392 3.822224 4.588748 4.859938 4.435856 6 7 8 9 10 6 C 0.000000 7 H 3.913785 0.000000 8 H 3.397208 2.495483 0.000000 9 H 2.136611 4.305250 2.463595 0.000000 10 H 1.089601 5.003191 4.306849 2.491007 0.000000 11 C 3.761339 2.658885 4.590092 5.303114 4.634372 12 H 4.218274 3.720850 5.570256 6.007192 4.921746 13 H 4.633608 2.462411 4.776127 5.925128 5.577830 14 C 2.460979 4.643596 5.315954 4.593120 2.664147 15 H 3.445812 4.934517 6.014122 5.557836 3.705687 16 H 2.698834 5.589068 5.929469 4.762193 2.443638 17 O 4.196315 4.039223 5.574264 5.870380 4.822068 18 S 3.762112 4.880444 5.857924 5.550587 4.091724 19 O 3.663549 5.303394 5.729585 5.115982 3.823510 11 12 13 14 15 11 C 0.000000 12 H 1.084538 0.000000 13 H 1.083272 1.811500 0.000000 14 C 2.885931 2.681979 3.951906 0.000000 15 H 2.695256 2.098399 3.720387 1.083722 0.000000 16 H 3.967199 3.713303 5.028801 1.082716 1.801022 17 O 2.102797 2.159721 2.529855 2.870747 2.776228 18 S 3.115540 3.050282 3.811141 2.326051 2.546029 19 O 4.155782 4.316967 4.810019 3.032016 3.624608 16 17 18 19 16 H 0.000000 17 O 3.706065 0.000000 18 S 2.796470 1.451636 0.000000 19 O 3.172000 2.612915 1.425878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489709 -0.335250 0.880857 2 6 0 -0.762846 0.998550 0.352703 3 6 0 -1.935968 1.173663 -0.498023 4 6 0 -2.778360 0.148923 -0.767146 5 6 0 -2.515313 -1.171126 -0.231585 6 6 0 -1.427800 -1.402024 0.541298 7 1 0 -2.110341 2.171977 -0.900357 8 1 0 -3.661162 0.279012 -1.389307 9 1 0 -3.219158 -1.966468 -0.477302 10 1 0 -1.215020 -2.393892 0.938980 11 6 0 0.129292 2.021842 0.524835 12 1 0 0.886878 2.041736 1.300652 13 1 0 0.057676 2.949733 -0.029573 14 6 0 0.678400 -0.620819 1.546313 15 1 0 1.244942 0.129042 2.085936 16 1 0 0.909907 -1.627437 1.870966 17 8 0 1.766659 1.132277 -0.449567 18 16 0 2.065436 -0.279224 -0.289432 19 8 0 1.817483 -1.382111 -1.158506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574115 0.8108048 0.6889163 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.925416531715 -0.633530486289 1.664577834262 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 -1.441569954421 1.886985909153 0.666511395642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.658449251234 2.217902335925 -0.941127288042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.250339344526 0.281423508655 -1.449694905930 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 -4.753252970519 -2.213108097864 -0.437632360545 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 -2.698151423375 -2.649441349394 1.022904220736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.987967226993 4.104442091718 -1.701427628193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.918594205481 0.527255533794 -2.625410305972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.083327561624 -3.716086319656 -0.901970476828 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 28 - 28 -2.296055547045 -4.523800839316 1.774414935943 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 C11 Shell 11 SP 6 bf 29 - 32 0.244327150260 3.820728526451 0.991794287348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 1.675956694308 3.858321483186 2.457875293379 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 34 - 34 0.108991498064 5.574188037679 -0.055884457859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 1.281990498797 -1.173178661534 2.922107451767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.352599381840 0.243853275092 3.941847005256 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 1.719474184058 -3.075411042927 3.535613314837 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 O17 Shell 17 SP 6 bf 41 - 44 3.338501510233 2.139693376559 -0.849558021246 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 S18 Shell 18 SPD 6 bf 45 - 53 3.903107662556 -0.527657244195 -0.546947672522 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 O19 Shell 19 SP 6 bf 54 - 57 3.434544882564 -2.611810429442 -2.189259320209 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 341.0639901120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_TST_step3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540816489837E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.27D-06 Max=9.99D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16692 -1.09743 -1.08160 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56412 -0.54222 Alpha occ. eigenvalues -- -0.53459 -0.52714 -0.51717 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45412 -0.43961 -0.43349 -0.42445 Alpha occ. eigenvalues -- -0.39985 -0.37828 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00812 0.02269 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10421 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28463 0.29406 Alpha virt. eigenvalues -- 0.30010 0.30525 0.33603 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16692 -1.09743 -1.08160 -1.01589 -0.98976 1 1 C 1S 0.09716 0.38023 -0.12732 -0.27194 -0.31007 2 1PX 0.03424 -0.03686 0.04708 -0.15038 -0.04026 3 1PY 0.00678 0.03571 0.01146 -0.08267 0.18561 4 1PZ -0.00917 -0.04393 0.02573 -0.06009 -0.06055 5 2 C 1S 0.06813 0.38367 -0.11018 -0.27908 0.29194 6 1PX 0.02354 -0.01059 0.04865 -0.16613 -0.03755 7 1PY -0.01769 -0.05935 0.03631 -0.04592 0.19153 8 1PZ 0.00481 -0.00590 0.01386 -0.08305 -0.08857 9 3 C 1S 0.02351 0.30714 -0.15174 0.14475 0.38244 10 1PX 0.01036 0.03229 0.00471 -0.13182 0.03099 11 1PY -0.00766 -0.09031 0.05336 -0.10977 0.01344 12 1PZ 0.00673 0.04641 -0.01388 -0.05445 0.01741 13 4 C 1S 0.01503 0.27684 -0.16422 0.36621 0.17688 14 1PX 0.00850 0.09254 -0.04637 0.03898 0.04927 15 1PY -0.00031 -0.00293 0.00635 -0.04773 0.13499 16 1PZ 0.00493 0.06169 -0.03277 0.03948 -0.00466 17 5 C 1S 0.01742 0.28008 -0.16956 0.37495 -0.15788 18 1PX 0.00947 0.07608 -0.03879 0.01535 -0.08770 19 1PY 0.00541 0.07246 -0.03907 0.06647 0.07892 20 1PZ 0.00375 0.03010 -0.01491 -0.00700 -0.07872 21 6 C 1S 0.03675 0.30284 -0.16262 0.15007 -0.36708 22 1PX 0.01452 -0.00726 0.01899 -0.15420 -0.04007 23 1PY 0.01569 0.10454 -0.04567 -0.00652 -0.01963 24 1PZ 0.00064 -0.03300 0.02464 -0.09607 -0.01964 25 7 H 1S 0.00663 0.09594 -0.04549 0.03475 0.17746 26 8 H 1S 0.00299 0.07870 -0.04979 0.13845 0.07093 27 9 H 1S 0.00365 0.08041 -0.05205 0.14335 -0.06408 28 10 H 1S 0.01325 0.09184 -0.05042 0.03757 -0.16770 29 11 C 1S 0.04406 0.20565 -0.00392 -0.33864 0.31383 30 1PX 0.00056 -0.05318 0.03969 0.04414 -0.08908 31 1PY -0.02948 -0.08541 0.00457 0.08569 -0.03165 32 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04005 33 12 H 1S 0.02622 0.08192 0.01752 -0.15052 0.09576 34 13 H 1S 0.01078 0.06884 -0.00184 -0.11767 0.14620 35 14 C 1S 0.09878 0.18245 -0.02707 -0.30859 -0.30696 36 1PX 0.00116 -0.08339 0.03506 0.07193 0.09606 37 1PY 0.01572 0.03645 0.01509 -0.05437 0.02749 38 1PZ -0.04583 -0.04848 0.01281 0.04138 0.04129 39 15 H 1S 0.04542 0.07299 0.00783 -0.13943 -0.09550 40 16 H 1S 0.03498 0.05687 -0.01706 -0.10548 -0.14021 41 17 O 1S 0.39569 0.16973 0.59319 0.15419 0.03062 42 1PX 0.02500 -0.01486 0.04297 0.05877 -0.02198 43 1PY -0.23596 -0.03183 -0.17831 -0.06501 0.01467 44 1PZ 0.00758 0.03350 0.04030 -0.03088 0.00264 45 18 S 1S 0.62515 -0.05909 0.05795 0.03911 -0.00586 46 1PX -0.12198 -0.02344 -0.01403 0.03443 0.01739 47 1PY 0.01111 0.16771 0.42111 0.08129 -0.00056 48 1PZ -0.18338 0.09986 0.09824 -0.05426 -0.04741 49 1D 0 -0.02566 -0.00854 -0.03367 -0.01123 -0.00119 50 1D+1 0.01118 -0.00765 -0.00698 0.00485 0.00459 51 1D-1 0.04952 -0.02983 -0.05374 -0.00611 0.00756 52 1D+2 -0.08194 0.00795 -0.02454 -0.01968 -0.00526 53 1D-2 -0.00399 -0.01393 -0.03386 -0.00482 -0.00161 54 19 O 1S 0.47460 -0.28249 -0.47904 -0.02371 0.05901 55 1PX 0.02943 -0.02665 -0.03264 0.00838 0.00905 56 1PY 0.22477 -0.07546 -0.09072 0.00980 0.01410 57 1PZ 0.14888 -0.05993 -0.10122 -0.01353 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71335 1 1 C 1S -0.13626 -0.18335 0.20361 0.16178 -0.13086 2 1PX -0.14823 0.22230 -0.01403 -0.04678 0.09431 3 1PY 0.01981 -0.00036 0.30598 -0.09999 0.13129 4 1PZ -0.08518 0.12752 -0.08082 0.02861 0.05405 5 2 C 1S 0.10884 -0.19994 0.21731 -0.14604 0.16046 6 1PX 0.13705 0.17438 0.10166 0.08224 -0.11979 7 1PY 0.14118 0.14446 -0.25721 -0.06334 0.03448 8 1PZ 0.04168 0.06551 0.14588 0.06733 -0.08914 9 3 C 1S -0.30082 -0.17140 -0.28633 -0.07353 0.10645 10 1PX 0.13931 -0.14439 0.05285 -0.15103 0.18567 11 1PY 0.06896 -0.04315 -0.17304 -0.07637 0.08888 12 1PZ 0.07020 -0.08822 0.08584 -0.08120 0.10141 13 4 C 1S -0.26358 0.30223 0.10913 0.16771 -0.18829 14 1PX -0.03375 -0.11952 -0.06539 -0.05362 0.07105 15 1PY -0.20571 -0.15398 -0.22699 0.06317 -0.09172 16 1PZ 0.03399 -0.03775 0.02117 -0.05287 0.07413 17 5 C 1S 0.30194 0.27563 0.10345 -0.14676 0.19182 18 1PX 0.08461 -0.16800 -0.14113 0.00150 -0.04887 19 1PY -0.14292 0.05063 0.14543 0.10894 -0.12680 20 1PZ 0.09580 -0.12555 -0.13068 -0.02700 0.00514 21 6 C 1S 0.28019 -0.19863 -0.29884 0.04901 -0.12706 22 1PX -0.16267 -0.12112 -0.01988 0.15537 -0.18481 23 1PY -0.05313 -0.07509 0.18804 0.06588 -0.06200 24 1PZ -0.08809 -0.06447 -0.06075 0.09169 -0.09878 25 7 H 1S -0.12568 -0.06555 -0.24986 -0.04256 0.05750 26 8 H 1S -0.12722 0.19355 0.05821 0.12450 -0.15389 27 9 H 1S 0.15055 0.18167 0.05572 -0.11082 0.16354 28 10 H 1S 0.11606 -0.07446 -0.25268 0.02459 -0.06670 29 11 C 1S 0.36730 0.27445 -0.15001 0.12076 -0.20909 30 1PX -0.01726 0.09135 -0.02568 0.14437 -0.10425 31 1PY -0.00270 0.05761 -0.17514 0.07429 -0.11820 32 1PZ -0.00291 0.05001 0.04924 0.02343 -0.07162 33 12 H 1S 0.15465 0.19283 -0.06936 0.12475 -0.16431 34 13 H 1S 0.16777 0.13581 -0.17391 0.08562 -0.13450 35 14 C 1S -0.33203 0.31796 -0.16508 -0.09034 0.23976 36 1PX 0.02964 0.09545 -0.07809 -0.16667 0.10614 37 1PY 0.00325 0.02336 0.14302 -0.01675 0.00497 38 1PZ 0.01044 0.05888 -0.08023 -0.02339 0.13812 39 15 H 1S -0.13518 0.20959 -0.07439 -0.10498 0.18004 40 16 H 1S -0.14841 0.15594 -0.17929 -0.06044 0.15026 41 17 O 1S 0.05726 -0.05191 -0.03159 0.41798 0.29732 42 1PX -0.03523 -0.04908 0.00430 -0.07445 -0.01844 43 1PY 0.03718 0.03396 -0.03248 0.25308 0.15721 44 1PZ 0.00899 0.05788 -0.01113 -0.02191 -0.04169 45 18 S 1S -0.04022 0.03297 -0.00689 -0.41630 -0.31016 46 1PX 0.01673 -0.03052 -0.00521 -0.01564 -0.02094 47 1PY 0.00273 -0.03431 0.01491 -0.00276 -0.00060 48 1PZ -0.05378 0.07899 -0.02594 -0.08776 -0.00347 49 1D 0 -0.00179 0.00709 -0.00204 -0.00192 0.00132 50 1D+1 0.00518 -0.00551 0.00103 0.00488 -0.00106 51 1D-1 0.00823 0.00406 0.00034 0.01273 -0.00117 52 1D+2 -0.00409 0.01050 0.00029 -0.00767 -0.00643 53 1D-2 -0.00227 0.00063 -0.00224 -0.00006 0.00123 54 19 O 1S 0.06571 -0.01845 -0.00134 0.40032 0.31365 55 1PX 0.00669 -0.00848 -0.00029 -0.03155 -0.03578 56 1PY 0.00565 -0.00714 0.00760 -0.14196 -0.15216 57 1PZ -0.01139 0.02219 -0.01046 -0.13645 -0.11184 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56412 -0.54222 1 1 C 1S -0.10236 -0.02697 0.20193 0.05863 0.02355 2 1PX -0.15135 0.08172 0.16004 -0.10875 -0.12612 3 1PY 0.05268 0.27297 -0.03033 0.07582 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0.00000 0.00000 1.13953 39 15 H 1S 0.00000 0.00000 0.00000 0.82670 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82641 41 17 O 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 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.88450 42 1PX 0.00000 1.62485 43 1PY 0.00000 0.00000 1.42188 44 1PZ 0.00000 0.00000 0.00000 1.71411 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.87477 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 0.83038 47 1PY 0.00000 0.77139 48 1PZ 0.00000 0.00000 0.85483 49 1D 0 0.00000 0.00000 0.00000 0.07089 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.01592 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.12714 52 1D+2 0.00000 0.18497 53 1D-2 0.00000 0.00000 0.07820 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64451 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 1.47306 57 1PZ 0.00000 1.62954 Gross orbital populations: 1 1 1 C 1S 1.09043 2 1PX 0.90025 3 1PY 0.93294 4 1PZ 0.88486 5 2 C 1S 1.08720 6 1PX 1.00766 7 1PY 0.98692 8 1PZ 1.06010 9 3 C 1S 1.10926 10 1PX 0.96207 11 1PY 1.04601 12 1PZ 0.96195 13 4 C 1S 1.10590 14 1PX 1.06237 15 1PY 0.98569 16 1PZ 1.05508 17 5 C 1S 1.10847 18 1PX 0.99533 19 1PY 1.00998 20 1PZ 0.94454 21 6 C 1S 1.11259 22 1PX 1.01258 23 1PY 1.06605 24 1PZ 1.05178 25 7 H 1S 0.85648 26 8 H 1S 0.84640 27 9 H 1S 0.85745 28 10 H 1S 0.83822 29 11 C 1S 1.13723 30 1PX 0.94319 31 1PY 1.02697 32 1PZ 0.99412 33 12 H 1S 0.84888 34 13 H 1S 0.85259 35 14 C 1S 1.12812 36 1PX 1.09152 37 1PY 1.17042 38 1PZ 1.13953 39 15 H 1S 0.82670 40 16 H 1S 0.82641 41 17 O 1S 1.88450 42 1PX 1.62485 43 1PY 1.42188 44 1PZ 1.71411 45 18 S 1S 1.87477 46 1PX 0.83038 47 1PY 0.77139 48 1PZ 0.85483 49 1D 0 0.07089 50 1D+1 0.01592 51 1D-1 0.12714 52 1D+2 0.18497 53 1D-2 0.07820 54 19 O 1S 1.87481 55 1PX 1.64451 56 1PY 1.47306 57 1PZ 1.62954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141878 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.079296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.209040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058318 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.856484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857451 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838218 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848877 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852587 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529592 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826702 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645343 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808479 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621928 Mulliken charges: 1 1 C 0.191521 2 C -0.141878 3 C -0.079296 4 C -0.209040 5 C -0.058318 6 C -0.243004 7 H 0.143516 8 H 0.153602 9 H 0.142549 10 H 0.161782 11 C -0.101515 12 H 0.151123 13 H 0.147413 14 C -0.529592 15 H 0.173298 16 H 0.173590 17 O -0.645343 18 S 1.191521 19 O -0.621928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191521 2 C -0.141878 3 C 0.064220 4 C -0.055438 5 C 0.084232 6 C -0.081222 11 C 0.197020 14 C -0.182704 17 O -0.645343 18 S 1.191521 19 O -0.621928 APT charges: 1 1 C 0.421669 2 C -0.389264 3 C 0.002246 4 C -0.388786 5 C 0.092118 6 C -0.377220 7 H 0.161269 8 H 0.194623 9 H 0.172861 10 H 0.181012 11 C 0.035400 12 H 0.133607 13 H 0.187673 14 C -0.820112 15 H 0.186392 16 H 0.226147 17 O -0.518696 18 S 1.083934 19 O -0.584882 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.421669 2 C -0.389264 3 C 0.163514 4 C -0.194163 5 C 0.264979 6 C -0.196208 11 C 0.356679 14 C -0.407572 17 O -0.518696 18 S 1.083934 19 O -0.584882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3987 Z= 2.4959 Tot= 2.8938 N-N= 3.410639901120D+02 E-N=-6.107078301713D+02 KE=-3.438873642429D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166920 -0.910273 2 O -1.097426 -1.073163 3 O -1.081601 -0.901666 4 O -1.015887 -1.014833 5 O -0.989757 -1.004418 6 O -0.902929 -0.910538 7 O -0.846313 -0.860949 8 O -0.773029 -0.778208 9 O -0.746377 -0.663241 10 O -0.713353 -0.678514 11 O -0.632996 -0.623528 12 O -0.610599 -0.581163 13 O -0.591263 -0.608804 14 O -0.564119 -0.457055 15 O -0.542218 -0.411877 16 O -0.534591 -0.438369 17 O -0.527140 -0.524062 18 O -0.517169 -0.439507 19 O -0.510289 -0.510923 20 O -0.496218 -0.483951 21 O -0.478648 -0.444150 22 O -0.454120 -0.442654 23 O -0.439615 -0.332764 24 O -0.433489 -0.429628 25 O -0.424445 -0.287724 26 O -0.399847 -0.381541 27 O -0.378278 -0.372119 28 O -0.341865 -0.293107 29 O -0.310614 -0.335638 30 V -0.035462 -0.293195 31 V -0.008117 -0.172450 32 V 0.022686 -0.138811 33 V 0.031841 -0.272284 34 V 0.045136 -0.197245 35 V 0.093215 -0.224278 36 V 0.104211 -0.046640 37 V 0.140928 -0.216705 38 V 0.143113 -0.210921 39 V 0.158661 -0.229729 40 V 0.169287 -0.198200 41 V 0.181688 -0.213863 42 V 0.187314 -0.207647 43 V 0.193707 -0.211952 44 V 0.206818 -0.223420 45 V 0.208171 -0.236798 46 V 0.212830 -0.253353 47 V 0.214351 -0.248252 48 V 0.214706 -0.242321 49 V 0.223198 -0.221091 50 V 0.224982 -0.220803 51 V 0.226762 -0.233534 52 V 0.233134 -0.242246 53 V 0.284628 -0.064576 54 V 0.294060 -0.120918 55 V 0.300103 -0.095997 56 V 0.305253 -0.103153 57 V 0.336033 -0.038819 Total kinetic energy from orbitals=-3.438873642429D+01 Exact polarizability: 132.252 0.506 127.162 18.909 -2.747 59.995 Approx polarizability: 99.464 5.257 124.270 19.029 1.578 50.910 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 --- -333.5396 -2.4485 -1.2246 -0.1607 0.0135 0.8893 Low frequencies --- 1.6565 63.3648 84.0899 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2599251 16.0836634 44.7380160 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 -- -333.5396 63.3646 84.0899 Red. masses -- 7.0651 7.4415 5.2960 Frc consts -- 0.4631 0.0176 0.0221 IR Inten -- 32.6941 1.6135 0.0346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 2 6 0.03 -0.07 -0.04 -0.06 0.01 -0.01 0.01 -0.06 -0.08 3 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 4 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 5 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 6 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 7 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 10 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 13 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 14 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 16 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.13 -0.16 4 5 6 A A A Frequencies -- 115.0867 176.7645 224.0063 Red. masses -- 6.5489 8.9285 4.8667 Frc consts -- 0.0511 0.1644 0.1439 IR Inten -- 2.6480 1.3573 19.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 4 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 5 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 6 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 7 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 10 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 13 1 0.07 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 14 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7187 295.0412 304.5510 Red. masses -- 3.9088 14.1844 9.1080 Frc consts -- 0.1357 0.7275 0.4977 IR Inten -- 0.1944 60.1821 71.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 2 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 3 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 4 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 5 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 6 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 7 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 10 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 13 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 14 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 15 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 16 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7881 420.3060 434.7700 Red. masses -- 2.7508 2.6362 2.5794 Frc consts -- 0.1972 0.2744 0.2873 IR Inten -- 15.2181 2.6923 9.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 2 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 4 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 5 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 6 6 0.03 0.03 -0.01 0.02 0.06 0.06 0.10 -0.01 -0.13 7 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 9 1 0.02 0.02 0.02 0.22 -0.19 -0.16 -0.26 0.05 0.45 10 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 13 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 14 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 15 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 16 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 17 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.1032 490.0951 558.0247 Red. masses -- 2.8209 4.8925 6.7874 Frc consts -- 0.3337 0.6924 1.2453 IR Inten -- 6.1159 0.6695 1.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 2 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 3 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 4 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 5 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 6 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 7 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 10 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 12 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 13 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9902 711.1122 747.7511 Red. masses -- 1.1936 2.2563 1.1287 Frc consts -- 0.3475 0.6722 0.3718 IR Inten -- 23.6308 0.2147 5.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 2 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 4 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 5 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 6 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 7 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 8 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 10 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 13 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 14 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 15 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 16 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5899 821.9191 854.0322 Red. masses -- 1.2640 5.8097 2.9226 Frc consts -- 0.4917 2.3124 1.2560 IR Inten -- 41.4973 3.1874 32.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 2 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 3 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 4 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 5 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 6 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 7 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 9 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 -0.10 0.05 -0.08 10 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 12 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 0.12 -0.15 -0.03 13 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.51 0.14 -0.02 14 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 22 23 24 A A A Frequencies -- 894.1821 898.3268 948.7494 Red. masses -- 2.7979 2.0132 1.5128 Frc consts -- 1.3181 0.9572 0.8023 IR Inten -- 57.6002 46.2461 4.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.04 0.00 0.09 0.02 0.02 0.00 2 6 -0.04 0.06 0.05 0.02 0.00 -0.05 0.02 -0.01 0.00 3 6 -0.02 0.05 -0.11 -0.06 0.04 0.05 -0.03 0.04 -0.08 4 6 0.02 -0.02 -0.07 -0.05 0.02 0.04 -0.05 0.02 0.00 5 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 6 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 7 1 -0.31 0.12 0.21 0.22 -0.10 -0.41 -0.17 0.09 0.12 8 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.16 9 1 0.03 -0.02 -0.18 -0.26 0.12 0.30 0.03 -0.02 -0.17 10 1 0.20 -0.19 -0.42 -0.35 0.05 0.45 -0.10 -0.03 0.11 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 13 1 -0.08 0.15 0.15 -0.02 0.14 0.15 -0.32 -0.21 -0.22 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.03 0.09 0.02 15 1 -0.20 0.02 0.24 0.10 -0.07 0.04 0.34 -0.27 0.13 16 1 0.03 0.02 0.29 -0.09 -0.01 0.11 -0.28 -0.07 -0.16 17 8 -0.01 0.20 -0.02 -0.01 0.13 -0.02 0.00 -0.01 0.00 18 16 0.03 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9951 962.0458 985.2734 Red. masses -- 1.5533 1.5214 1.6856 Frc consts -- 0.8417 0.8296 0.9641 IR Inten -- 3.9376 2.9433 2.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 4 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 5 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 6 6 -0.05 -0.09 0.06 0.04 -0.05 -0.06 -0.06 0.01 0.09 7 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 8 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 9 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 10 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 13 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 14 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4534 1054.8470 1106.2037 Red. masses -- 1.3561 1.2915 1.7957 Frc consts -- 0.8600 0.8467 1.2947 IR Inten -- 111.9809 6.1714 5.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 3 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 6 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 7 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 10 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 12 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 13 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 14 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2222 1185.8874 1194.5117 Red. masses -- 1.3585 13.5076 1.0619 Frc consts -- 1.0905 11.1922 0.8927 IR Inten -- 6.3007 185.2238 2.8733 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 3 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 4 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 7 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 8 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 10 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 13 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7842 1307.3521 1322.7735 Red. masses -- 1.3230 1.1622 1.1884 Frc consts -- 1.2628 1.1703 1.2251 IR Inten -- 1.4689 20.3929 25.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 2 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 3 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 4 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 6 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 7 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 10 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 13 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 37 38 39 A A A Frequencies -- 1359.2582 1382.5752 1446.7145 Red. masses -- 1.8923 1.9370 6.5329 Frc consts -- 2.0599 2.1815 8.0560 IR Inten -- 5.7055 11.0024 22.7942 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.04 0.09 0.00 0.11 0.36 -0.02 2 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 3 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 4 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 5 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 6 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 7 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 10 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 11 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 12 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 13 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 16 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 40 41 42 A A A Frequencies -- 1575.1058 1649.9439 1661.8802 Red. masses -- 8.4120 9.6653 9.8385 Frc consts -- 12.2961 15.5026 16.0096 IR Inten -- 116.0972 76.1319 9.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.20 0.24 0.42 -0.03 0.24 0.08 -0.02 0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 3 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 4 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 5 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 6 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 7 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 9 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 10 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 11 6 -0.13 -0.25 -0.05 0.23 0.28 0.06 -0.14 -0.16 -0.04 12 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 13 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5948 2708.0747 2717.0699 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0531 4.7361 4.7625 IR Inten -- 37.1103 39.7521 50.7822 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 8 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 10 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 13 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 14 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 46 47 48 A A A Frequencies -- 2744.2797 2747.3684 2756.1489 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8445 53.2123 80.5497 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 4 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 5 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 6 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 7 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 10 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 13 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2761.7920 2765.5204 2775.8701 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7821 IR Inten -- 212.3311 203.4913 125.0492 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 -0.01 0.02 -0.01 0.00 0.01 0.00 4 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 5 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 6 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 7 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 8 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 10 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 13 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.28 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1088.891442225.863932619.68135 X 0.99948 0.01443 0.02898 Y -0.01346 0.99936 -0.03326 Z -0.02944 0.03285 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65741 0.81080 0.68892 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.6 (Joules/Mol) 82.82926 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.17 120.99 165.58 254.32 322.29 (Kelvin) 349.22 424.50 438.18 501.83 604.73 625.54 644.72 705.14 802.87 1011.44 1023.13 1075.85 1169.13 1182.56 1228.76 1286.53 1292.49 1365.04 1379.78 1384.17 1417.59 1492.66 1517.69 1591.58 1679.37 1706.23 1718.63 1831.25 1880.99 1903.17 1955.67 1989.21 2081.50 2266.22 2373.90 2391.07 2497.13 3896.31 3909.25 3948.40 3952.85 3965.48 3973.60 3978.96 3993.85 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095965 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.785 Vibration 1 0.597 1.972 4.350 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.445 Vibration 8 0.695 1.665 1.392 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.723492D-44 -44.140566 -101.637409 Total V=0 0.374653D+17 16.573629 38.162192 Vib (Bot) 0.936931D-58 -58.028292 -133.615081 Vib (Bot) 1 0.325765D+01 0.512904 1.181006 Vib (Bot) 2 0.244750D+01 0.388722 0.895066 Vib (Bot) 3 0.177766D+01 0.249850 0.575300 Vib (Bot) 4 0.113752D+01 0.055959 0.128850 Vib (Bot) 5 0.881533D+00 -0.054761 -0.126093 Vib (Bot) 6 0.806847D+00 -0.093209 -0.214622 Vib (Bot) 7 0.646365D+00 -0.189522 -0.436392 Vib (Bot) 8 0.622841D+00 -0.205623 -0.473464 Vib (Bot) 9 0.529389D+00 -0.276225 -0.636032 Vib (Bot) 10 0.417668D+00 -0.379169 -0.873069 Vib (Bot) 11 0.399265D+00 -0.398739 -0.918129 Vib (Bot) 12 0.383284D+00 -0.416479 -0.958978 Vib (Bot) 13 0.338286D+00 -0.470716 -1.083864 Vib (Bot) 14 0.279058D+00 -0.554305 -1.276335 Vib (V=0) 0.485180D+03 2.685903 6.184520 Vib (V=0) 1 0.379580D+01 0.579303 1.333895 Vib (V=0) 2 0.299805D+01 0.476839 1.097962 Vib (V=0) 3 0.234664D+01 0.370447 0.852986 Vib (V=0) 4 0.174256D+01 0.241187 0.555354 Vib (V=0) 5 0.151346D+01 0.179971 0.414398 Vib (V=0) 6 0.144921D+01 0.161132 0.371019 Vib (V=0) 7 0.131718D+01 0.119646 0.275495 Vib (V=0) 8 0.129871D+01 0.113511 0.261368 Vib (V=0) 9 0.122818D+01 0.089264 0.205537 Vib (V=0) 10 0.115150D+01 0.061262 0.141062 Vib (V=0) 11 0.113985D+01 0.056849 0.130900 Vib (V=0) 12 0.113001D+01 0.053081 0.122223 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902012D+06 5.955212 13.712383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073464 -0.000022168 -0.000020394 2 6 -0.000009211 -0.000002881 0.000003135 3 6 -0.000006802 0.000010689 -0.000009267 4 6 0.000008543 -0.000008372 0.000003859 5 6 0.000010735 0.000002386 0.000008006 6 6 -0.000008525 -0.000001336 -0.000012616 7 1 -0.000004755 -0.000000810 0.000007229 8 1 0.000003865 0.000001075 -0.000005496 9 1 0.000001839 0.000000128 -0.000001054 10 1 -0.000005224 -0.000002780 0.000006456 11 6 0.000017842 -0.000007424 -0.000025960 12 1 0.000002557 0.000007435 -0.000005944 13 1 -0.000003934 -0.000005919 0.000012024 14 6 0.000079680 0.000038815 0.000017279 15 1 -0.000002008 -0.000002372 0.000020292 16 1 -0.000005887 0.000007637 0.000009920 17 8 0.000013608 0.000154886 0.000000628 18 16 -0.000013570 -0.000165734 -0.000003608 19 8 -0.000005289 -0.000003256 -0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165734 RMS 0.000034903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146839 RMS 0.000018352 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02383 0.00325 0.00616 0.00838 0.01075 Eigenvalues --- 0.01265 0.01491 0.01876 0.01985 0.02186 Eigenvalues --- 0.02283 0.02386 0.02449 0.02888 0.03032 Eigenvalues --- 0.03419 0.04530 0.04542 0.04694 0.05425 Eigenvalues --- 0.05716 0.06152 0.06632 0.06934 0.10331 Eigenvalues --- 0.10937 0.11051 0.11119 0.11319 0.14184 Eigenvalues --- 0.14792 0.14998 0.16444 0.25977 0.26034 Eigenvalues --- 0.26176 0.26254 0.27276 0.27559 0.27800 Eigenvalues --- 0.28033 0.32326 0.36546 0.39632 0.41843 Eigenvalues --- 0.44355 0.51174 0.61147 0.63516 0.64220 Eigenvalues --- 0.70913 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.71341 -0.47736 -0.22729 0.19999 -0.19211 D12 A23 R19 A29 R5 1 0.16082 0.14353 0.09961 0.09505 0.07765 Angle between quadratic step and forces= 75.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036772 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R2 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R3 2.59716 -0.00008 0.00000 -0.00015 -0.00015 2.59701 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R6 2.55787 0.00001 0.00000 0.00002 0.00002 2.55789 R7 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R8 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R9 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R10 2.55871 0.00001 0.00000 0.00002 0.00002 2.55873 R11 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R12 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R15 3.97371 0.00000 0.00000 0.00042 0.00042 3.97413 R16 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R17 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R18 4.39560 -0.00001 0.00000 -0.00024 -0.00024 4.39536 R19 2.74319 0.00015 0.00000 0.00036 0.00036 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A2 2.12218 0.00000 0.00000 -0.00010 -0.00010 2.12208 A3 2.10214 0.00000 0.00000 0.00011 0.00011 2.10224 A4 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A5 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A6 2.10314 0.00000 0.00000 0.00003 0.00003 2.10318 A7 2.12379 0.00000 0.00000 -0.00002 -0.00002 2.12377 A8 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A9 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A10 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A11 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A12 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A13 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A14 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A15 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A16 2.12235 0.00000 0.00000 -0.00002 -0.00002 2.12233 A17 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A18 2.11813 0.00000 0.00000 0.00001 0.00001 2.11815 A19 2.16409 0.00000 0.00000 0.00007 0.00007 2.16416 A20 2.13298 0.00000 0.00000 -0.00006 -0.00006 2.13293 A21 1.70420 0.00001 0.00000 0.00008 0.00008 1.70428 A22 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A23 1.36466 0.00000 0.00000 -0.00006 -0.00006 1.36460 A24 1.74841 -0.00001 0.00000 -0.00022 -0.00022 1.74819 A25 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A26 2.11776 0.00000 0.00000 0.00010 0.00010 2.11786 A27 1.66511 0.00003 0.00000 0.00008 0.00008 1.66519 A28 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A29 1.55042 -0.00001 0.00000 -0.00024 -0.00024 1.55018 A30 1.81902 -0.00003 0.00000 -0.00017 -0.00017 1.81885 A31 2.11822 -0.00002 0.00000 -0.00005 -0.00005 2.11817 A32 1.67813 -0.00002 0.00000 -0.00028 -0.00028 1.67785 A33 1.83769 0.00000 0.00000 0.00025 0.00025 1.83794 A34 2.27715 0.00002 0.00000 0.00000 0.00000 2.27715 D1 -0.02035 0.00000 0.00000 -0.00007 -0.00007 -0.02041 D2 -3.03808 -0.00001 0.00000 -0.00037 -0.00037 -3.03844 D3 2.99639 0.00000 0.00000 0.00011 0.00011 2.99649 D4 -0.02135 -0.00001 0.00000 -0.00019 -0.00019 -0.02154 D5 -0.00275 0.00000 0.00000 -0.00031 -0.00031 -0.00306 D6 3.14038 0.00000 0.00000 -0.00038 -0.00038 3.14000 D7 -3.02099 0.00000 0.00000 -0.00046 -0.00046 -3.02145 D8 0.12214 -0.00001 0.00000 -0.00054 -0.00054 0.12161 D9 0.47162 -0.00001 0.00000 -0.00042 -0.00042 0.47120 D10 -3.06046 -0.00001 0.00000 -0.00007 -0.00007 -3.06052 D11 -1.13579 -0.00002 0.00000 -0.00018 -0.00018 -1.13598 D12 -2.79837 -0.00001 0.00000 -0.00025 -0.00025 -2.79862 D13 -0.04726 0.00000 0.00000 0.00010 0.00010 -0.04716 D14 1.87740 -0.00002 0.00000 -0.00001 -0.00001 1.87739 D15 0.03367 0.00000 0.00000 0.00046 0.00046 0.03413 D16 -3.11862 0.00000 0.00000 0.00044 0.00044 -3.11818 D17 3.05209 0.00001 0.00000 0.00075 0.00075 3.05284 D18 -0.10020 0.00001 0.00000 0.00074 0.00074 -0.09946 D19 -0.37577 0.00000 0.00000 -0.00013 -0.00013 -0.37590 D20 2.90627 0.00000 0.00000 -0.00039 -0.00039 2.90588 D21 1.03576 0.00001 0.00000 -0.00015 -0.00015 1.03562 D22 2.89267 -0.00001 0.00000 -0.00043 -0.00043 2.89224 D23 -0.10848 -0.00001 0.00000 -0.00069 -0.00069 -0.10917 D24 -1.97898 0.00000 0.00000 -0.00045 -0.00045 -1.97943 D25 -0.02288 0.00000 0.00000 -0.00048 -0.00048 -0.02336 D26 3.12636 -0.00001 0.00000 -0.00044 -0.00044 3.12592 D27 3.12988 0.00000 0.00000 -0.00046 -0.00046 3.12942 D28 -0.00407 0.00000 0.00000 -0.00042 -0.00042 -0.00449 D29 -0.00164 0.00000 0.00000 0.00009 0.00009 -0.00155 D30 -3.13813 0.00000 0.00000 0.00018 0.00018 -3.13795 D31 3.13261 0.00000 0.00000 0.00005 0.00005 3.13267 D32 -0.00388 0.00000 0.00000 0.00014 0.00014 -0.00373 D33 0.01441 0.00000 0.00000 0.00031 0.00031 0.01472 D34 -3.12879 0.00000 0.00000 0.00039 0.00039 -3.12840 D35 -3.13248 0.00000 0.00000 0.00021 0.00021 -3.13227 D36 0.00750 0.00000 0.00000 0.00029 0.00029 0.00780 D37 -0.69816 0.00001 0.00000 0.00088 0.00088 -0.69728 D38 1.45289 0.00001 0.00000 0.00094 0.00094 1.45383 D39 -2.87608 0.00001 0.00000 0.00099 0.00099 -2.87509 D40 1.10962 0.00001 0.00000 0.00074 0.00074 1.11036 D41 -1.24536 0.00000 0.00000 0.00078 0.00078 -1.24458 D42 -1.03429 0.00000 0.00000 0.00076 0.00076 -1.03352 D43 2.89392 0.00000 0.00000 0.00080 0.00080 2.89472 D44 -3.00486 0.00001 0.00000 0.00083 0.00083 -3.00404 D45 0.92334 0.00000 0.00000 0.00087 0.00087 0.92421 D46 -0.24473 0.00001 0.00000 -0.00089 -0.00089 -0.24561 D47 1.78237 0.00000 0.00000 -0.00082 -0.00082 1.78155 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001465 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-8.657960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3536 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4486 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0896 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3261 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4516 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.573 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.5919 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.4436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0786 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.0344 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.5011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.684 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.9635 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.3496 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2221 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.8865 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.8901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8147 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.6624 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5223 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6016 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.0383 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.36 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.993 -DE/DX = 0.0 ! ! A20 A(2,11,13) 122.211 -DE/DX = 0.0 ! ! A21 A(2,11,17) 97.6435 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3642 -DE/DX = 0.0 ! ! A23 A(12,11,17) 78.1891 -DE/DX = 0.0 ! ! A24 A(13,11,17) 100.1766 -DE/DX = 0.0 ! ! A25 A(1,14,15) 122.7958 -DE/DX = 0.0 ! ! A26 A(1,14,16) 121.3388 -DE/DX = 0.0 ! ! A27 A(1,14,18) 95.4037 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.4708 -DE/DX = 0.0 ! ! A29 A(15,14,18) 88.8327 -DE/DX = 0.0 ! ! A30 A(16,14,18) 104.2219 -DE/DX = 0.0 ! ! A31 A(11,17,18) 121.3652 -DE/DX = 0.0 ! ! A32 A(14,18,17) 96.1496 -DE/DX = 0.0 ! ! A33 A(14,18,19) 105.2921 -DE/DX = 0.0 ! ! A34 A(17,18,19) 130.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1657 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -174.069 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 171.6803 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -1.223 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1577 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9305 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -173.0899 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 6.9984 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 27.0219 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -175.3512 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -65.0761 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -160.3348 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) -2.7079 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 107.5672 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.929 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -178.6837 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 174.8717 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -5.741 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -21.5303 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 166.5168 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) 59.3447 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 165.7377 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -6.2153 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) -113.3873 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.3107 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.1271 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.3288 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.2334 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0939 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.8016 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.4855 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2222 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.8257 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.2663 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.478 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.43 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) -40.0018 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 83.2447 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -164.7871 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 63.5766 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -71.3536 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -59.2603 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 165.8095 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) -172.166 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 52.9038 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -14.0218 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:19:37 2018.