Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA EXO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint 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 -4.1637 -1.26335 0. C -5.12412 -2.1858 -0.34775 C -4.85933 -3.61318 -0.2347 C -3.65572 -4.08839 0.22226 H -6.52312 -0.68778 -1.09285 H -3.37135 -1.46128 0.71385 C -6.35375 -1.76125 -1.00187 C -5.86235 -4.52961 -0.77112 H -3.41669 -5.14286 0.21334 C -7.00396 -4.07629 -1.34301 C -7.25855 -2.65749 -1.46573 H -5.66134 -5.59552 -0.67384 H -7.75994 -4.76167 -1.72641 H -8.18667 -2.34405 -1.93778 O -2.80977 -1.78542 -1.38427 S -2.27042 -3.13579 -1.49048 O -1.00378 -3.6305 -1.05858 H -4.24945 -0.2172 -0.27244 H -3.02306 -3.53982 0.90947 Add virtual bond connecting atoms O15 and C1 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3763 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0055 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3723 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3554 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3549 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.089 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4467 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.458 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.6227 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.021 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 121.8645 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 85.0431 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 113.5237 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 97.5338 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6962 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4903 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3111 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6533 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.492 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4829 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.9267 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 123.238 calculate D2E/DX2 analytically ! ! A15 A(9,4,19) 111.7147 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.1056 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6479 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.2425 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.5777 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0335 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3784 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8112 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4946 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6941 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1317 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8528 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.0154 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 122.7616 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.8667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.6502 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 162.6177 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 63.0516 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -108.6805 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 166.4721 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -5.2601 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -57.6032 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 65.717 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) 178.8361 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.2077 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -172.8215 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 172.1164 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.9129 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -6.9306 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 173.7893 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.8565 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.8633 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -173.6311 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 28.0075 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -0.8075 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,19) -159.1689 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.5738 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.4147 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.6887 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.4704 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.294 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.816 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.4554 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.4345 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.1988 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.8611 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.9895 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.0704 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2624 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.6317 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.7953 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3106 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,17) -102.4444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -4.163701 -1.263345 0.000000 2 6 0 -5.124122 -2.185796 -0.347748 3 6 0 -4.859326 -3.613183 -0.234704 4 6 0 -3.655725 -4.088385 0.222264 5 1 0 -6.523120 -0.687776 -1.092845 6 1 0 -3.371350 -1.461277 0.713850 7 6 0 -6.353753 -1.761254 -1.001870 8 6 0 -5.862354 -4.529614 -0.771118 9 1 0 -3.416690 -5.142858 0.213337 10 6 0 -7.003958 -4.076286 -1.343008 11 6 0 -7.258548 -2.657485 -1.465728 12 1 0 -5.661342 -5.595519 -0.673835 13 1 0 -7.759941 -4.761668 -1.726411 14 1 0 -8.186672 -2.344051 -1.937782 15 8 0 -2.809769 -1.785418 -1.384269 16 16 0 -2.270422 -3.135786 -1.490480 17 8 0 -1.003780 -3.630504 -1.058576 18 1 0 -4.249452 -0.217199 -0.272436 19 1 0 -3.023062 -3.539817 0.909467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376319 0.000000 3 C 2.461853 1.456135 0.000000 4 C 2.878939 2.470010 1.372331 0.000000 5 H 2.663165 2.180924 3.473129 4.638492 0.000000 6 H 1.084702 2.173506 2.782899 2.687791 3.714311 7 C 2.459265 1.456058 2.500299 3.767413 1.090558 8 C 3.761457 2.493534 1.460702 2.459818 3.911501 9 H 3.956534 3.460398 2.149848 1.081263 5.586034 10 C 4.217033 2.845747 2.458099 3.696064 3.431587 11 C 3.697305 2.455228 2.860952 4.228135 2.135334 12 H 4.633003 3.467153 2.183053 2.664009 5.000417 13 H 5.305818 3.934891 3.458002 4.592955 4.304385 14 H 4.594259 3.454340 3.947455 5.313942 2.494909 15 O 2.005466 2.567276 2.977064 2.932618 3.883133 16 S 3.051569 3.217440 2.916729 2.400000 4.923038 17 O 4.087680 4.423763 3.942626 2.980439 6.254913 18 H 1.084434 2.155480 3.450518 3.947572 2.462535 19 H 2.703796 2.797931 2.164804 1.083253 4.939008 6 7 8 9 10 6 H 0.000000 7 C 3.453753 0.000000 8 C 4.221957 2.821088 0.000000 9 H 3.715724 4.640939 2.706749 0.000000 10 C 4.925929 2.428686 1.354926 4.053181 0.000000 11 C 4.614302 1.355378 2.436536 4.874034 1.446676 12 H 4.925616 3.910068 1.089047 2.455695 2.135060 13 H 6.008925 3.391874 2.137117 4.771976 1.090072 14 H 5.567564 2.138966 3.397094 5.934085 2.180185 15 O 2.196029 3.564637 4.150282 3.767373 4.779226 16 S 2.979110 4.336089 3.919466 2.871456 4.828318 17 O 3.667755 5.667409 4.949421 3.118832 6.023434 18 H 1.814264 2.710030 4.631097 5.019122 4.860656 19 H 2.116577 4.232021 3.444654 1.791446 4.605320 11 12 13 14 15 11 C 0.000000 12 H 3.436598 0.000000 13 H 2.178747 2.491454 0.000000 14 H 1.087424 4.306611 2.464072 0.000000 15 O 4.534178 4.811762 5.786132 5.434108 0.000000 16 S 5.011066 4.267966 5.730094 5.985728 1.457968 17 O 6.343080 5.069733 6.882677 7.349959 2.602309 18 H 4.053838 5.575023 5.923662 4.774786 2.401702 19 H 4.935525 3.700443 5.556869 6.016606 2.895623 16 17 18 19 16 S 0.000000 17 O 1.426769 0.000000 18 H 3.730729 4.775254 0.000000 19 H 2.547441 2.821155 3.733727 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 0.094432 1.717362 0.873961 2 6 0 -0.865989 0.794911 0.526213 3 6 0 -0.601193 -0.632476 0.639257 4 6 0 0.602408 -1.107678 1.096225 5 1 0 -2.264987 2.292931 -0.218884 6 1 0 0.886783 1.519430 1.587811 7 6 0 -2.095620 1.219453 -0.127909 8 6 0 -1.604221 -1.548907 0.102843 9 1 0 0.841443 -2.162151 1.087298 10 6 0 -2.745825 -1.095579 -0.469047 11 6 0 -3.000415 0.323222 -0.591767 12 1 0 -1.403209 -2.614812 0.200126 13 1 0 -3.501808 -1.780961 -0.852450 14 1 0 -3.928539 0.636656 -1.063821 15 8 0 1.448364 1.195289 -0.510308 16 16 0 1.987711 -0.155079 -0.616519 17 8 0 3.254353 -0.649797 -0.184615 18 1 0 0.008681 2.763508 0.601525 19 1 0 1.235071 -0.559110 1.783428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148196 0.6904661 0.5923847 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.178450310258 3.245343621113 1.651546919349 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 -1.636482290429 1.502163795987 0.994398436090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.136090274050 -1.195206701976 1.208020637056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.138386020943 -2.093208259420 2.071565008548 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 H5 Shell 5 S 6 bf 17 - 17 -4.280205470895 4.333011244172 -0.413630836345 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 H6 Shell 6 S 6 bf 18 - 18 1.675776714591 2.871306401078 3.000527919309 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 C7 Shell 7 SP 6 bf 19 - 22 -3.960148153279 2.304431825802 -0.241713001405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.031538436483 -2.927010378627 0.194345083210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.590096777516 -4.085873427984 2.054695423360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.188857378955 -2.070344686474 -0.886370394926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.669962849849 0.610800623593 -1.118277585954 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.651680735897 -4.941278898880 0.378183310596 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.617458164314 -3.365529013355 -1.610897063453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.423863048132 1.203104982364 -2.010330365887 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 O15 Shell 15 SP 6 bf 39 - 42 2.737011027663 2.258768720131 -0.964342384895 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 S16 Shell 16 SPD 6 bf 43 - 51 3.756229238410 -0.293056942473 -1.165052087195 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 O17 Shell 17 SP 6 bf 52 - 55 6.149835759849 -1.227938390918 -0.348871811497 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.016404334794 5.222273050402 1.136717490610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.333945788729 -1.056564931917 3.370190476246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4410760417 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) = -0.355471950962E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-08 -V/T= 0.9999 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.48D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.05D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.64D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.43D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17044 -1.10101 -1.08270 -1.01659 -0.99021 Alpha occ. eigenvalues -- -0.90391 -0.84754 -0.77474 -0.75048 -0.71700 Alpha occ. eigenvalues -- -0.63542 -0.61217 -0.59183 -0.56554 -0.54692 Alpha occ. eigenvalues -- -0.54127 -0.52941 -0.51827 -0.51244 -0.49642 Alpha occ. eigenvalues -- -0.48087 -0.45680 -0.44749 -0.43497 -0.42972 Alpha occ. eigenvalues -- -0.39929 -0.37770 -0.34508 -0.31043 Alpha virt. eigenvalues -- -0.03522 -0.01737 0.02055 0.03129 0.04155 Alpha virt. eigenvalues -- 0.08922 0.10002 0.14099 0.14232 0.15916 Alpha virt. eigenvalues -- 0.16789 0.18102 0.18665 0.19130 0.20457 Alpha virt. eigenvalues -- 0.20631 0.20970 0.21163 0.21433 0.22154 Alpha virt. eigenvalues -- 0.22333 0.22475 0.23713 0.27480 0.28439 Alpha virt. eigenvalues -- 0.28993 0.29590 0.32670 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17044 -1.10101 -1.08270 -1.01659 -0.99021 1 1 C 1S 0.03793 0.20573 -0.01235 -0.36110 0.29205 2 1PX 0.00870 -0.05317 0.04592 0.05288 -0.08732 3 1PY -0.02395 -0.07823 0.00615 0.08584 -0.00957 4 1PZ -0.00520 -0.03056 -0.00643 0.00470 -0.03595 5 2 C 1S 0.04333 0.37671 -0.13304 -0.29972 0.26694 6 1PX 0.02028 -0.00887 0.05709 -0.17290 -0.04867 7 1PY -0.01097 -0.05477 0.03372 -0.02656 0.20904 8 1PZ 0.00160 -0.02354 0.01860 -0.07365 -0.03525 9 3 C 1S 0.06085 0.37314 -0.14748 -0.26437 -0.32779 10 1PX 0.02723 -0.03616 0.05405 -0.15114 -0.04124 11 1PY 0.00751 0.04744 -0.00039 -0.07091 0.18929 12 1PZ -0.00135 -0.03212 0.02124 -0.06499 -0.00472 13 4 C 1S 0.08313 0.17235 -0.04783 -0.29146 -0.31321 14 1PX 0.01457 -0.08820 0.03015 0.06925 0.10626 15 1PY 0.02669 0.04832 0.00257 -0.06652 0.00912 16 1PZ -0.02411 -0.03424 0.00883 0.01705 0.04113 17 5 H 1S 0.00296 0.09300 -0.05359 0.02484 0.18147 18 6 H 1S 0.02996 0.08161 0.01049 -0.15890 0.08879 19 7 C 1S 0.01055 0.29788 -0.17743 0.12064 0.39341 20 1PX 0.00651 0.03368 0.00591 -0.14322 0.02164 21 1PY -0.00444 -0.09714 0.06339 -0.08600 0.00358 22 1PZ 0.00225 0.01587 0.00057 -0.07155 0.01124 23 8 C 1S 0.01757 0.29523 -0.18377 0.15784 -0.36684 24 1PX 0.00927 -0.00418 0.02418 -0.15971 -0.05026 25 1PY 0.00753 0.10728 -0.05854 0.02049 -0.01229 26 1PZ 0.00307 -0.00230 0.01006 -0.07889 -0.02447 27 9 H 1S 0.02995 0.05237 -0.02352 -0.09717 -0.13992 28 10 C 1S 0.00672 0.27159 -0.19568 0.37671 -0.14119 29 1PX 0.00463 0.07958 -0.04672 0.01861 -0.09292 30 1PY 0.00184 0.05804 -0.03855 0.06054 0.10543 31 1PZ 0.00200 0.03998 -0.02418 0.00985 -0.04585 32 11 C 1S 0.00564 0.26659 -0.19057 0.35346 0.20110 33 1PX 0.00409 0.09481 -0.05650 0.03552 0.05574 34 1PY -0.00083 -0.02144 0.01833 -0.06338 0.12956 35 1PZ 0.00173 0.04777 -0.02929 0.01814 0.02902 36 12 H 1S 0.00666 0.08983 -0.05647 0.04258 -0.16916 37 13 H 1S 0.00115 0.07796 -0.06035 0.14539 -0.05773 38 14 H 1S 0.00086 0.07544 -0.05791 0.13433 0.08122 39 15 O 1S 0.39505 0.24232 0.57895 0.14547 0.03232 40 1PX 0.10522 -0.01472 0.05193 0.07025 -0.02192 41 1PY -0.20926 -0.06593 -0.16972 -0.05200 0.01767 42 1PZ 0.00888 0.01548 -0.01416 -0.05378 0.01959 43 16 S 1S 0.62245 -0.02184 0.05052 0.03778 -0.00976 44 1PX 0.15875 -0.18072 -0.26862 0.00418 0.03736 45 1PY 0.11411 0.12962 0.30875 0.08917 0.01624 46 1PZ 0.12517 -0.01020 -0.04381 -0.04290 -0.01233 47 1D 0 -0.05508 0.00165 -0.01140 -0.01099 -0.00260 48 1D+1 0.02868 -0.01880 -0.02632 0.00229 0.00437 49 1D-1 -0.00795 0.00940 0.01671 0.00116 0.00206 50 1D+2 0.00757 -0.03112 -0.06788 -0.01783 0.00374 51 1D-2 -0.07634 0.00422 -0.00937 -0.01041 -0.00575 52 17 O 1S 0.48891 -0.28400 -0.46197 -0.03903 0.04952 53 1PX -0.23890 0.08326 0.12432 0.01058 -0.00355 54 1PY 0.12000 -0.02708 -0.02241 0.01165 0.00925 55 1PZ -0.06789 0.03634 0.04744 -0.00840 -0.00825 56 18 H 1S 0.00869 0.06934 -0.00439 -0.12805 0.13970 57 19 H 1S 0.05110 0.06319 -0.01197 -0.13374 -0.09751 6 7 8 9 10 O O O O O Eigenvalues -- -0.90391 -0.84754 -0.77474 -0.75048 -0.71700 1 1 C 1S 0.38277 0.25386 -0.15239 -0.07653 0.21869 2 1PX -0.01087 0.10302 -0.04530 -0.13811 0.12515 3 1PY 0.00581 0.03896 -0.18527 -0.04296 0.09340 4 1PZ 0.00105 0.05595 0.00179 -0.00238 0.10890 5 2 C 1S 0.09182 -0.21065 0.23549 0.11263 -0.16878 6 1PX 0.15011 0.18198 0.09576 -0.07538 0.12709 7 1PY 0.13238 0.10054 -0.27693 0.10757 -0.07040 8 1PZ 0.06505 0.08358 0.05801 -0.02753 0.07216 9 3 C 1S -0.15950 -0.15838 0.18697 -0.16658 0.14120 10 1PX -0.14334 0.23984 -0.01208 0.05175 -0.11352 11 1PY 0.04270 -0.04409 0.32352 0.06401 -0.11381 12 1PZ -0.05912 0.10722 0.00594 0.00231 -0.07536 13 4 C 1S -0.32163 0.33642 -0.16515 0.09821 -0.24749 14 1PX 0.04152 0.08782 -0.06432 0.15496 -0.12839 15 1PY -0.00204 0.00663 0.15690 -0.00278 0.03369 16 1PZ 0.01266 0.05247 -0.02833 0.01536 -0.11284 17 5 H 1S -0.12393 -0.06411 -0.24658 0.06158 -0.06236 18 6 H 1S 0.16592 0.18613 -0.07720 -0.08775 0.18365 19 7 C 1S -0.29894 -0.16547 -0.27997 0.08633 -0.11154 20 1PX 0.13754 -0.16487 0.07073 0.13373 -0.20923 21 1PY 0.04397 -0.01908 -0.18623 0.06514 -0.06070 22 1PZ 0.06761 -0.08915 0.03940 0.07260 -0.10856 23 8 C 1S 0.26600 -0.21134 -0.29905 -0.02019 0.13338 24 1PX -0.18158 -0.11206 -0.03084 -0.14993 0.20581 25 1PY -0.02930 -0.04722 0.19686 -0.05615 0.03298 26 1PZ -0.08988 -0.06189 -0.01103 -0.08328 0.10217 27 9 H 1S -0.14160 0.16251 -0.17451 0.06979 -0.15457 28 10 C 1S 0.31575 0.25605 0.11490 0.12835 -0.20370 29 1PX 0.07795 -0.18186 -0.14355 0.00444 0.05671 30 1PY -0.16080 0.09865 0.16773 -0.11918 0.13249 31 1PZ 0.03865 -0.09350 -0.07034 -0.00065 0.02842 32 11 C 1S -0.24237 0.31837 0.09006 -0.15489 0.20044 33 1PX -0.04266 -0.12922 -0.06690 0.04879 -0.07511 34 1PY -0.20947 -0.12550 -0.23006 -0.04963 0.11615 35 1PZ -0.02333 -0.06822 -0.03354 0.02521 -0.03893 36 12 H 1S 0.11147 -0.08108 -0.25466 0.00276 0.06954 37 13 H 1S 0.15990 0.17164 0.06352 0.10121 -0.17515 38 14 H 1S -0.11620 0.20286 0.04466 -0.11013 0.16158 39 15 O 1S 0.05095 -0.03838 -0.06926 -0.43042 -0.26764 40 1PX -0.04084 -0.05008 0.01760 0.09717 0.04951 41 1PY 0.04219 0.02351 -0.05772 -0.25915 -0.13828 42 1PZ 0.04293 0.07263 -0.02763 -0.05392 0.02194 43 16 S 1S -0.04109 0.00750 0.03917 0.43639 0.28362 44 1PX 0.04131 -0.04138 -0.00317 -0.07464 -0.00198 45 1PY 0.01332 -0.04911 0.01478 -0.03134 -0.00105 46 1PZ -0.01179 0.06425 -0.02101 -0.00761 -0.03838 47 1D 0 -0.00205 0.01102 -0.00308 0.00744 0.00031 48 1D+1 0.00437 -0.00648 0.00019 -0.00646 -0.00159 49 1D-1 0.00407 0.00186 0.00014 -0.00295 0.00668 50 1D+2 0.00666 0.00541 0.00050 -0.00952 0.00304 51 1D-2 -0.00513 0.00896 -0.00375 0.00731 0.00234 52 17 O 1S 0.06879 -0.03690 -0.02207 -0.43082 -0.26528 53 1PX 0.00692 -0.01445 -0.00736 -0.19909 -0.14097 54 1PY 0.00709 -0.01319 0.01037 0.05841 0.06627 55 1PZ -0.00742 0.02444 -0.01355 -0.05168 -0.07038 56 18 H 1S 0.17764 0.12485 -0.17673 -0.05746 0.13560 57 19 H 1S -0.12586 0.21348 -0.07128 0.10323 -0.18449 11 12 13 14 15 O O O O O Eigenvalues -- -0.63542 -0.61217 -0.59183 -0.56554 -0.54692 1 1 C 1S 0.05349 -0.05925 -0.01806 0.06022 -0.02953 2 1PX 0.23922 0.17276 -0.21504 -0.08226 0.07773 3 1PY 0.11122 -0.28059 -0.26637 0.01788 0.01353 4 1PZ 0.10043 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.20532 52 17 O 1S 0.00000 1.87457 53 1PX 0.00000 0.00000 1.49283 54 1PY 0.00000 0.00000 0.00000 1.62051 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63695 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85321 57 19 H 1S 0.00000 0.82394 Gross orbital populations: 1 1 1 C 1S 1.13791 2 1PX 0.95248 3 1PY 1.06818 4 1PZ 0.91034 5 2 C 1S 1.08664 6 1PX 0.99731 7 1PY 0.98098 8 1PZ 1.09606 9 3 C 1S 1.08732 10 1PX 0.90561 11 1PY 0.92790 12 1PZ 0.87255 13 4 C 1S 1.12768 14 1PX 1.08592 15 1PY 1.17133 16 1PZ 1.16232 17 5 H 1S 0.85829 18 6 H 1S 0.85547 19 7 C 1S 1.10914 20 1PX 0.96010 21 1PY 1.05432 22 1PZ 0.94108 23 8 C 1S 1.11333 24 1PX 1.01283 25 1PY 1.07863 26 1PZ 1.05568 27 9 H 1S 0.82482 28 10 C 1S 1.10796 29 1PX 1.00081 30 1PY 0.99946 31 1PZ 0.94709 32 11 C 1S 1.10516 33 1PX 1.06660 34 1PY 0.98922 35 1PZ 1.06474 36 12 H 1S 0.84004 37 13 H 1S 0.85956 38 14 H 1S 0.84603 39 15 O 1S 1.88486 40 1PX 1.61487 41 1PY 1.50717 42 1PZ 1.62140 43 16 S 1S 1.88318 44 1PX 0.80091 45 1PY 0.82681 46 1PZ 0.82551 47 1D 0 0.07418 48 1D+1 0.05234 49 1D-1 0.04531 50 1D+2 0.09523 51 1D-2 0.20532 52 17 O 1S 1.87457 53 1PX 1.49283 54 1PY 1.62051 55 1PZ 1.63695 56 18 H 1S 0.85321 57 19 H 1S 0.82394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068908 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160996 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793374 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.547247 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858289 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855473 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.064643 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.260463 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055326 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.225722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859565 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846031 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628302 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808793 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624859 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853209 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823938 Mulliken charges: 1 1 C -0.068908 2 C -0.160996 3 C 0.206626 4 C -0.547247 5 H 0.141711 6 H 0.144527 7 C -0.064643 8 C -0.260463 9 H 0.175176 10 C -0.055326 11 C -0.225722 12 H 0.159959 13 H 0.140435 14 H 0.153969 15 O -0.628302 16 S 1.191207 17 O -0.624859 18 H 0.146791 19 H 0.176062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222410 2 C -0.160996 3 C 0.206626 4 C -0.196008 7 C 0.077068 8 C -0.100504 10 C 0.085109 11 C -0.071753 15 O -0.628302 16 S 1.191207 17 O -0.624859 APT charges: 1 1 C -0.068908 2 C -0.160996 3 C 0.206626 4 C -0.547247 5 H 0.141711 6 H 0.144527 7 C -0.064643 8 C -0.260463 9 H 0.175176 10 C -0.055326 11 C -0.225722 12 H 0.159959 13 H 0.140435 14 H 0.153969 15 O -0.628302 16 S 1.191207 17 O -0.624859 18 H 0.146791 19 H 0.176062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222410 2 C -0.160996 3 C 0.206626 4 C -0.196008 7 C 0.077068 8 C -0.100504 10 C 0.085109 11 C -0.071753 15 O -0.628302 16 S 1.191207 17 O -0.624859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4878 Y= 0.7122 Z= -0.5253 Tot= 2.6406 N-N= 3.374410760417D+02 E-N=-6.034034686101D+02 KE=-3.431244948361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170440 -0.901262 2 O -1.101010 -1.064557 3 O -1.082704 -0.910037 4 O -1.016586 -1.013825 5 O -0.990215 -1.003143 6 O -0.903914 -0.908381 7 O -0.847535 -0.860521 8 O -0.774745 -0.776529 9 O -0.750481 -0.651208 10 O -0.717002 -0.689973 11 O -0.635418 -0.620703 12 O -0.612174 -0.578236 13 O -0.591831 -0.608652 14 O -0.565536 -0.451929 15 O -0.546923 -0.407650 16 O -0.541272 -0.436315 17 O -0.529411 -0.525363 18 O -0.518273 -0.431652 19 O -0.512439 -0.528444 20 O -0.496420 -0.472643 21 O -0.480870 -0.444263 22 O -0.456804 -0.437085 23 O -0.447486 -0.340216 24 O -0.434969 -0.429371 25 O -0.429715 -0.288397 26 O -0.399290 -0.384047 27 O -0.377697 -0.365220 28 O -0.345079 -0.287652 29 O -0.310431 -0.338952 30 V -0.035222 -0.290401 31 V -0.017371 -0.168659 32 V 0.020549 -0.145131 33 V 0.031287 -0.252904 34 V 0.041550 -0.205113 35 V 0.089216 -0.177487 36 V 0.100022 -0.098744 37 V 0.140986 -0.213611 38 V 0.142320 -0.210160 39 V 0.159156 -0.224098 40 V 0.167889 -0.197432 41 V 0.181021 -0.222436 42 V 0.186648 -0.205084 43 V 0.191300 -0.215210 44 V 0.204568 -0.220496 45 V 0.206313 -0.236051 46 V 0.209704 -0.256764 47 V 0.211631 -0.242140 48 V 0.214326 -0.238744 49 V 0.221542 -0.221179 50 V 0.223332 -0.212031 51 V 0.224748 -0.223854 52 V 0.237127 -0.256600 53 V 0.274798 -0.062971 54 V 0.284390 -0.119563 55 V 0.289935 -0.096860 56 V 0.295901 -0.102128 57 V 0.326701 -0.035592 Total kinetic energy from orbitals=-3.431244948361D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.712 -15.562 106.913 17.418 -1.712 38.715 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 0.000445513 -0.000158674 -0.000420578 2 6 0.000002552 0.000002591 -0.000019067 3 6 0.000007613 -0.000004673 -0.000003973 4 6 0.002491175 0.001706574 -0.003062195 5 1 0.000005467 -0.000000711 -0.000000647 6 1 -0.000008947 -0.000000665 -0.000006894 7 6 -0.000010781 -0.000011313 0.000005440 8 6 -0.000011974 0.000012427 0.000003021 9 1 -0.000005229 -0.000000029 -0.000009765 10 6 0.000012952 -0.000007852 0.000005517 11 6 0.000009317 0.000011894 0.000004950 12 1 0.000003548 -0.000002112 -0.000000315 13 1 0.000000608 0.000001892 -0.000002638 14 1 0.000000667 -0.000003076 0.000001683 15 8 -0.000424425 0.000151290 0.000439362 16 16 -0.002491279 -0.001703075 0.003075275 17 8 -0.000004094 0.000001317 -0.000001137 18 1 -0.000011780 0.000002769 -0.000005067 19 1 -0.000010902 0.000001424 -0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075275 RMS 0.000814975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011781576 RMS 0.002354230 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08155 0.00698 0.00840 0.00901 0.01117 Eigenvalues --- 0.01646 0.01983 0.02270 0.02291 0.02450 Eigenvalues --- 0.02535 0.02795 0.03045 0.03273 0.04304 Eigenvalues --- 0.04946 0.06415 0.07035 0.07889 0.08442 Eigenvalues --- 0.10270 0.10706 0.10921 0.10955 0.11178 Eigenvalues --- 0.11213 0.14183 0.14843 0.15026 0.16478 Eigenvalues --- 0.19944 0.23699 0.25818 0.26250 0.26374 Eigenvalues --- 0.26664 0.27392 0.27502 0.27950 0.28059 Eigenvalues --- 0.29317 0.40522 0.41572 0.42479 0.45482 Eigenvalues --- 0.49587 0.61818 0.63777 0.66977 0.70758 Eigenvalues --- 0.85627 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 0.71370 -0.30778 -0.25928 -0.21204 0.18717 A29 R7 D2 R1 D3 1 0.16307 -0.15561 0.14170 -0.13932 0.13532 RFO step: Lambda0=8.672475310D-04 Lambda=-1.24283009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02682646 RMS(Int)= 0.00035726 Iteration 2 RMS(Cart)= 0.00050201 RMS(Int)= 0.00015547 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 -0.00211 0.00000 -0.01154 -0.01154 2.58932 R2 2.04979 -0.00001 0.00000 -0.00183 -0.00183 2.04796 R3 3.78978 -0.00399 0.00000 0.13558 0.13558 3.92536 R4 2.04928 0.00000 0.00000 -0.00157 -0.00157 2.04771 R5 2.75170 -0.00199 0.00000 0.00620 0.00620 2.75790 R6 2.75155 -0.00032 0.00000 0.00538 0.00538 2.75693 R7 2.59333 0.00056 0.00000 -0.00070 -0.00070 2.59263 R8 2.76033 -0.00020 0.00000 0.00082 0.00082 2.76114 R9 2.04329 0.00000 0.00000 0.00246 0.00246 2.04576 R10 2.04705 -0.00001 0.00000 0.00356 0.00356 2.05062 R11 2.06086 0.00000 0.00000 0.00016 0.00016 2.06102 R12 2.56129 0.00021 0.00000 -0.00241 -0.00241 2.55888 R13 2.56044 0.00030 0.00000 -0.00132 -0.00132 2.55912 R14 2.05800 0.00000 0.00000 0.00042 0.00042 2.05842 R15 2.73382 0.00053 0.00000 0.00258 0.00258 2.73640 R16 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R17 2.05493 0.00000 0.00000 0.00049 0.00049 2.05543 R18 2.75516 0.00043 0.00000 -0.00819 -0.00819 2.74697 R19 2.69620 0.00000 0.00000 0.00233 0.00233 2.69853 A1 2.15762 -0.00051 0.00000 0.00757 0.00662 2.16425 A2 1.69334 -0.00917 0.00000 -0.02288 -0.02271 1.67062 A3 2.12694 0.00123 0.00000 0.00465 0.00435 2.13129 A4 1.48428 0.00017 0.00000 -0.04905 -0.04891 1.43537 A5 1.98136 -0.00021 0.00000 -0.00233 -0.00253 1.97883 A6 1.70229 0.00714 0.00000 0.02305 0.02309 1.72537 A7 2.10655 -0.00565 0.00000 0.00392 0.00392 2.11046 A8 2.10295 0.00450 0.00000 -0.00037 -0.00037 2.10258 A9 2.06492 0.00101 0.00000 -0.00284 -0.00284 2.06208 A10 2.12325 -0.00262 0.00000 -0.00059 -0.00059 2.12266 A11 2.05062 0.00031 0.00000 0.00036 0.00036 2.05098 A12 2.10282 0.00216 0.00000 -0.00007 -0.00008 2.10275 A13 2.12802 -0.00001 0.00000 -0.00155 -0.00164 2.12639 A14 2.15091 -0.00001 0.00000 -0.00432 -0.00441 2.14650 A15 1.94979 0.00001 0.00000 -0.00173 -0.00182 1.94797 A16 2.04388 0.00042 0.00000 -0.00200 -0.00200 2.04188 A17 2.12316 -0.00085 0.00000 0.00079 0.00079 2.12395 A18 2.11608 0.00043 0.00000 0.00122 0.00122 2.11730 A19 2.12193 -0.00060 0.00000 0.00065 0.00065 2.12258 A20 2.04262 0.00029 0.00000 -0.00063 -0.00063 2.04199 A21 2.11845 0.00032 0.00000 -0.00001 -0.00001 2.11844 A22 2.10855 0.00009 0.00000 0.00019 0.00019 2.10874 A23 2.12048 -0.00004 0.00000 0.00066 0.00067 2.12115 A24 2.05415 -0.00005 0.00000 -0.00085 -0.00085 2.05330 A25 2.09669 0.00000 0.00000 0.00090 0.00090 2.09759 A26 2.12673 0.00000 0.00000 0.00048 0.00048 2.12721 A27 2.05976 -0.00001 0.00000 -0.00137 -0.00137 2.05838 A28 2.14259 -0.01178 0.00000 -0.01388 -0.01388 2.12872 A29 2.24915 0.00000 0.00000 -0.00244 -0.00244 2.24671 D1 -0.44768 -0.00045 0.00000 0.05039 0.05047 -0.39721 D2 2.83821 0.00065 0.00000 0.04473 0.04480 2.88302 D3 1.10046 -0.00638 0.00000 -0.02309 -0.02313 1.07733 D4 -1.89683 -0.00527 0.00000 -0.02875 -0.02880 -1.92563 D5 2.90549 -0.00354 0.00000 -0.00924 -0.00927 2.89621 D6 -0.09181 -0.00243 0.00000 -0.01490 -0.01494 -0.10675 D7 -1.00537 0.00060 0.00000 0.01213 0.01149 -0.99388 D8 1.14698 0.00031 0.00000 0.01584 0.01658 1.16356 D9 3.12128 -0.00016 0.00000 0.00739 0.00728 3.12856 D10 0.00362 -0.00153 0.00000 -0.00773 -0.00774 -0.00411 D11 -3.01630 -0.00029 0.00000 -0.00495 -0.00495 -3.02125 D12 3.00400 -0.00231 0.00000 -0.00201 -0.00201 3.00198 D13 -0.01593 -0.00107 0.00000 0.00078 0.00077 -0.01516 D14 -0.12096 -0.00083 0.00000 0.00518 0.00517 -0.11579 D15 3.03320 -0.00042 0.00000 0.00412 0.00411 3.03731 D16 -3.12164 0.00080 0.00000 -0.00089 -0.00088 -3.12252 D17 0.03252 0.00121 0.00000 -0.00195 -0.00194 0.03058 D18 -3.03043 0.00071 0.00000 -0.01586 -0.01585 -3.04628 D19 0.48882 0.00071 0.00000 0.00988 0.00986 0.49868 D20 -0.01409 -0.00070 0.00000 -0.01871 -0.01869 -0.03278 D21 -2.77802 -0.00070 0.00000 0.00703 0.00702 -2.77100 D22 -0.01001 0.00026 0.00000 0.00050 0.00050 -0.00951 D23 -3.13138 -0.00015 0.00000 -0.00015 -0.00015 -3.13153 D24 -3.03144 0.00183 0.00000 0.00329 0.00329 -3.02815 D25 0.13038 0.00142 0.00000 0.00264 0.00264 0.13302 D26 -0.02259 -0.00049 0.00000 0.00178 0.00178 -0.02081 D27 3.12093 -0.00039 0.00000 0.00189 0.00189 3.12282 D28 3.13209 -0.00006 0.00000 0.00070 0.00070 3.13278 D29 -0.00758 0.00004 0.00000 0.00081 0.00081 -0.00677 D30 0.02092 0.00046 0.00000 -0.00065 -0.00065 0.02027 D31 -3.12171 -0.00009 0.00000 -0.00056 -0.00056 -3.12228 D32 3.14141 0.00089 0.00000 0.00002 0.00002 3.14143 D33 -0.00123 0.00033 0.00000 0.00011 0.00011 -0.00112 D34 -0.00458 -0.00035 0.00000 -0.00050 -0.00050 -0.00508 D35 3.13516 -0.00045 0.00000 -0.00060 -0.00060 3.13456 D36 3.13802 0.00018 0.00000 -0.00058 -0.00058 3.13744 D37 -0.00542 0.00008 0.00000 -0.00069 -0.00069 -0.00611 D38 -1.78799 0.00000 0.00000 -0.02719 -0.02719 -1.81518 Item Value Threshold Converged? Maximum Force 0.011782 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.117586 0.001800 NO RMS Displacement 0.027054 0.001200 NO Predicted change in Energy=-1.958301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186810 -1.245142 0.015600 2 6 0 -5.130420 -2.172496 -0.340904 3 6 0 -4.853240 -3.601726 -0.239080 4 6 0 -3.644201 -4.069749 0.209754 5 1 0 -6.547534 -0.683442 -1.073499 6 1 0 -3.366643 -1.445429 0.695082 7 6 0 -6.368112 -1.756086 -0.991384 8 6 0 -5.849384 -4.522783 -0.781543 9 1 0 -3.403076 -5.125111 0.205113 10 6 0 -6.994848 -4.075848 -1.349073 11 6 0 -7.262971 -2.657270 -1.461155 12 1 0 -5.638526 -5.587726 -0.692432 13 1 0 -7.745280 -4.764705 -1.737388 14 1 0 -8.194592 -2.350332 -1.931188 15 8 0 -2.782817 -1.822873 -1.402087 16 16 0 -2.278002 -3.184084 -1.475043 17 8 0 -1.014886 -3.692728 -1.044914 18 1 0 -4.275965 -0.199501 -0.254364 19 1 0 -3.019777 -3.520196 0.906613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370212 0.000000 3 C 2.462210 1.459416 0.000000 4 C 2.882798 2.472173 1.371959 0.000000 5 H 2.659824 2.182245 3.476100 4.641460 0.000000 6 H 1.083736 2.170899 2.780691 2.683214 3.718409 7 C 2.456250 1.458905 2.503435 3.770339 1.090643 8 C 3.760654 2.496982 1.461135 2.459825 3.913208 9 H 3.962867 3.464071 2.149648 1.082567 5.590250 10 C 4.214298 2.848727 2.458325 3.695512 3.432849 11 C 3.692923 2.457182 2.862214 4.228774 2.134976 12 H 4.633230 3.470668 2.183208 2.663742 5.002351 13 H 5.303112 3.937919 3.458517 4.592730 4.304887 14 H 4.590615 3.456845 3.948905 5.314704 2.495386 15 O 2.077211 2.599921 2.967079 2.896285 3.947071 16 S 3.102428 3.232008 2.886847 2.342956 4.964208 17 O 4.144450 4.443462 3.923087 2.937624 6.298160 18 H 1.083603 2.151811 3.450886 3.948842 2.462764 19 H 2.707718 2.797750 2.163526 1.085139 4.940960 6 7 8 9 10 6 H 0.000000 7 C 3.456804 0.000000 8 C 4.220726 2.822715 0.000000 9 H 3.712338 4.644715 2.705681 0.000000 10 C 4.925601 2.429410 1.354226 4.051823 0.000000 11 C 4.615115 1.354100 2.437261 4.874985 1.448039 12 H 4.923948 3.911922 1.089268 2.452924 2.134610 13 H 6.008907 3.391887 2.136958 4.770528 1.090165 14 H 5.570030 2.138314 3.397238 5.934796 2.180745 15 O 2.209397 3.609360 4.132604 3.724592 4.777019 16 S 2.986219 4.359141 3.876574 2.802910 4.802057 17 O 3.688997 5.693020 4.912303 3.052498 5.999937 18 H 1.811257 2.709841 4.630802 5.023414 4.859710 19 H 2.114171 4.233890 3.444085 1.792979 4.604134 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179497 2.491528 0.000000 14 H 1.087685 4.306821 2.463460 0.000000 15 O 4.557575 4.778368 5.778653 5.463101 0.000000 16 S 5.012748 4.205127 5.697220 5.992433 1.453635 17 O 6.346968 5.009322 6.850318 7.357696 2.597982 18 H 4.052058 5.575074 5.922549 4.774249 2.486383 19 H 4.935145 3.699928 5.556070 6.016677 2.875265 16 17 18 19 16 S 0.000000 17 O 1.428003 0.000000 18 H 3.793370 4.843784 0.000000 19 H 2.517040 2.803179 3.735357 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 0.042548 1.766839 0.849839 2 6 0 -0.885212 0.815824 0.514709 3 6 0 -0.582912 -0.605877 0.646144 4 6 0 0.634790 -1.043129 1.102523 5 1 0 -2.329243 2.264097 -0.246520 6 1 0 0.867092 1.595303 1.531884 7 6 0 -2.130957 1.196723 -0.142132 8 6 0 -1.563581 -1.555443 0.125059 9 1 0 0.894341 -2.093981 1.119699 10 6 0 -2.717524 -1.140668 -0.449663 11 6 0 -3.010597 0.270327 -0.591145 12 1 0 -1.333987 -2.614421 0.236223 13 1 0 -3.456356 -1.850574 -0.821983 14 1 0 -3.948136 0.550952 -1.065833 15 8 0 1.454351 1.183906 -0.557928 16 16 0 1.982803 -0.169517 -0.603088 17 8 0 3.255258 -0.646825 -0.164650 18 1 0 -0.065290 2.804830 0.558047 19 1 0 1.250525 -0.468159 1.786488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138621 0.6914189 0.5923549 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 337.3910296528 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013057 -0.000043 -0.005358 Ang= 1.62 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) = -0.372407808413E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000678893 0.000112334 -0.000316925 2 6 -0.000561048 -0.000535286 -0.000272461 3 6 -0.000461062 0.000170664 -0.000044440 4 6 0.000338534 -0.000013197 -0.000062321 5 1 -0.000000699 -0.000002177 -0.000002667 6 1 0.000062773 0.000016496 0.000089376 7 6 0.000157264 0.000014219 0.000143980 8 6 0.000132492 0.000035973 0.000103404 9 1 -0.000070870 -0.000092663 0.000118388 10 6 -0.000085718 0.000123057 -0.000042916 11 6 -0.000058806 -0.000159684 -0.000029910 12 1 -0.000003005 0.000001748 -0.000001032 13 1 0.000002091 -0.000000954 -0.000000910 14 1 0.000005884 0.000000288 -0.000002923 15 8 -0.000190430 0.000633308 0.000183875 16 16 0.000156065 -0.000438428 -0.000238298 17 8 0.000088667 -0.000013199 0.000025479 18 1 -0.000116044 0.000163065 0.000169862 19 1 -0.000074981 -0.000015565 0.000180439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678893 RMS 0.000215279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766211 RMS 0.000176472 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08219 0.00697 0.00835 0.00900 0.01117 Eigenvalues --- 0.01658 0.01954 0.02275 0.02286 0.02459 Eigenvalues --- 0.02601 0.02784 0.03047 0.03263 0.04305 Eigenvalues --- 0.04947 0.06413 0.07035 0.07889 0.08447 Eigenvalues --- 0.10272 0.10710 0.10940 0.10988 0.11186 Eigenvalues --- 0.11214 0.14182 0.14843 0.15026 0.16478 Eigenvalues --- 0.19956 0.23714 0.25819 0.26250 0.26373 Eigenvalues --- 0.26663 0.27393 0.27502 0.27951 0.28059 Eigenvalues --- 0.29302 0.40521 0.41576 0.42483 0.45482 Eigenvalues --- 0.49616 0.61861 0.63777 0.66992 0.70763 Eigenvalues --- 0.85944 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 -0.71395 0.30657 0.25671 0.20961 -0.18976 A29 R7 D2 D3 R1 1 -0.16212 0.15485 -0.14198 -0.13850 0.13670 RFO step: Lambda0=1.486561433D-07 Lambda=-8.89611209D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277779 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58932 0.00077 0.00000 0.00080 0.00080 2.59012 R2 2.04796 0.00010 0.00000 0.00041 0.00041 2.04837 R3 3.92536 0.00001 0.00000 -0.00180 -0.00180 3.92356 R4 2.04771 0.00012 0.00000 0.00033 0.00033 2.04804 R5 2.75790 -0.00010 0.00000 -0.00019 -0.00019 2.75770 R6 2.75693 -0.00012 0.00000 -0.00047 -0.00047 2.75647 R7 2.59263 0.00029 0.00000 -0.00012 -0.00012 2.59250 R8 2.76114 -0.00009 0.00000 -0.00011 -0.00011 2.76104 R9 2.04576 0.00007 0.00000 0.00006 0.00006 2.04581 R10 2.05062 0.00006 0.00000 -0.00012 -0.00012 2.05049 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.55888 0.00009 0.00000 0.00019 0.00019 2.55906 R13 2.55912 0.00006 0.00000 0.00009 0.00009 2.55921 R14 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05838 R15 2.73640 -0.00013 0.00000 -0.00012 -0.00012 2.73628 R16 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R17 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R18 2.74697 0.00052 0.00000 0.00079 0.00079 2.74776 R19 2.69853 0.00009 0.00000 -0.00023 -0.00023 2.69830 A1 2.16425 0.00002 0.00000 0.00000 0.00000 2.16424 A2 1.67062 0.00063 0.00000 0.00259 0.00259 1.67321 A3 2.13129 -0.00005 0.00000 0.00013 0.00012 2.13141 A4 1.43537 -0.00003 0.00000 -0.00135 -0.00135 1.43403 A5 1.97883 -0.00002 0.00000 -0.00074 -0.00074 1.97809 A6 1.72537 -0.00034 0.00000 0.00282 0.00282 1.72819 A7 2.11046 0.00020 0.00000 -0.00042 -0.00043 2.11004 A8 2.10258 -0.00017 0.00000 0.00044 0.00044 2.10302 A9 2.06208 -0.00001 0.00000 0.00026 0.00026 2.06234 A10 2.12266 0.00006 0.00000 -0.00023 -0.00023 2.12243 A11 2.05098 0.00002 0.00000 -0.00002 -0.00002 2.05097 A12 2.10275 -0.00006 0.00000 0.00037 0.00037 2.10312 A13 2.12639 -0.00005 0.00000 -0.00011 -0.00011 2.12628 A14 2.14650 -0.00007 0.00000 0.00006 0.00006 2.14656 A15 1.94797 0.00002 0.00000 -0.00001 -0.00001 1.94796 A16 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04206 A17 2.12395 0.00003 0.00000 -0.00014 -0.00014 2.12381 A18 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11725 A19 2.12258 0.00002 0.00000 -0.00013 -0.00013 2.12246 A20 2.04199 -0.00001 0.00000 0.00011 0.00011 2.04210 A21 2.11844 -0.00001 0.00000 0.00001 0.00001 2.11846 A22 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A23 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12107 A24 2.05330 0.00002 0.00000 0.00002 0.00002 2.05332 A25 2.09759 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A26 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A27 2.05838 0.00002 0.00000 0.00006 0.00006 2.05845 A28 2.12872 0.00055 0.00000 -0.00070 -0.00070 2.12802 A29 2.24671 -0.00005 0.00000 0.00004 0.00004 2.24675 D1 -0.39721 0.00001 0.00000 0.00250 0.00250 -0.39471 D2 2.88302 -0.00010 0.00000 0.00008 0.00008 2.88309 D3 1.07733 0.00040 0.00000 0.00260 0.00260 1.07993 D4 -1.92563 0.00029 0.00000 0.00018 0.00018 -1.92545 D5 2.89621 0.00040 0.00000 0.00779 0.00779 2.90400 D6 -0.10675 0.00029 0.00000 0.00537 0.00537 -0.10137 D7 -0.99388 0.00006 0.00000 0.00385 0.00385 -0.99003 D8 1.16356 0.00002 0.00000 0.00356 0.00356 1.16712 D9 3.12856 0.00002 0.00000 0.00242 0.00241 3.13098 D10 -0.00411 0.00010 0.00000 -0.00027 -0.00027 -0.00438 D11 -3.02125 -0.00001 0.00000 -0.00142 -0.00142 -3.02267 D12 3.00198 0.00020 0.00000 0.00211 0.00211 3.00410 D13 -0.01516 0.00009 0.00000 0.00096 0.00096 -0.01420 D14 -0.11579 0.00006 0.00000 0.00170 0.00170 -0.11408 D15 3.03731 0.00002 0.00000 0.00135 0.00135 3.03866 D16 -3.12252 -0.00006 0.00000 -0.00059 -0.00059 -3.12311 D17 0.03058 -0.00010 0.00000 -0.00095 -0.00095 0.02963 D18 -3.04628 -0.00019 0.00000 -0.00217 -0.00217 -3.04845 D19 0.49868 0.00010 0.00000 -0.00197 -0.00197 0.49671 D20 -0.03278 -0.00007 0.00000 -0.00101 -0.00101 -0.03380 D21 -2.77100 0.00022 0.00000 -0.00082 -0.00082 -2.77182 D22 -0.00951 -0.00002 0.00000 -0.00045 -0.00045 -0.00996 D23 -3.13153 0.00001 0.00000 -0.00050 -0.00050 -3.13203 D24 -3.02815 -0.00014 0.00000 -0.00154 -0.00154 -3.02969 D25 0.13302 -0.00011 0.00000 -0.00160 -0.00160 0.13143 D26 -0.02081 0.00004 0.00000 0.00037 0.00037 -0.02044 D27 3.12282 0.00004 0.00000 0.00037 0.00037 3.12319 D28 3.13278 0.00000 0.00000 0.00000 0.00000 3.13278 D29 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00678 D30 0.02027 -0.00004 0.00000 -0.00014 -0.00014 0.02013 D31 -3.12228 0.00000 0.00000 -0.00006 -0.00006 -3.12234 D32 3.14143 -0.00007 0.00000 -0.00009 -0.00009 3.14135 D33 -0.00112 -0.00003 0.00000 0.00000 0.00000 -0.00112 D34 -0.00508 0.00003 0.00000 0.00019 0.00019 -0.00488 D35 3.13456 0.00003 0.00000 0.00020 0.00020 3.13476 D36 3.13744 -0.00001 0.00000 0.00011 0.00011 3.13755 D37 -0.00611 -0.00001 0.00000 0.00011 0.00011 -0.00600 D38 -1.81518 -0.00002 0.00000 -0.00385 -0.00385 -1.81904 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.010770 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-4.373731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.185907 -1.246202 0.015069 2 6 0 -5.130010 -2.173230 -0.342598 3 6 0 -4.853717 -3.602414 -0.239206 4 6 0 -3.645528 -4.070360 0.211794 5 1 0 -6.546499 -0.683851 -1.075427 6 1 0 -3.365647 -1.447468 0.694494 7 6 0 -6.367526 -1.756514 -0.992665 8 6 0 -5.850192 -4.523397 -0.781034 9 1 0 -3.405553 -5.126024 0.210245 10 6 0 -6.995429 -4.076199 -1.348936 11 6 0 -7.262912 -2.657629 -1.461846 12 1 0 -5.639887 -5.588374 -0.691248 13 1 0 -7.746145 -4.764965 -1.736852 14 1 0 -8.194405 -2.350494 -1.931956 15 8 0 -2.779372 -1.818483 -1.400911 16 16 0 -2.276353 -3.180560 -1.478265 17 8 0 -1.013756 -3.692226 -1.050613 18 1 0 -4.277114 -0.199199 -0.249588 19 1 0 -3.021132 -3.519634 0.907652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370634 0.000000 3 C 2.462187 1.459314 0.000000 4 C 2.882114 2.471870 1.371894 0.000000 5 H 2.660417 2.182139 3.476031 4.641230 0.000000 6 H 1.083953 2.171466 2.780278 2.681585 3.719349 7 C 2.456707 1.458659 2.503331 3.770130 1.090636 8 C 3.760802 2.496833 1.461078 2.459978 3.913262 9 H 3.962332 3.463869 2.149552 1.082598 5.590295 10 C 4.214595 2.848473 2.458231 3.695638 3.432837 11 C 3.693421 2.456955 2.862112 4.228752 2.135032 12 H 4.633293 3.470554 2.183218 2.664079 5.002387 13 H 5.303415 3.937664 3.458411 4.592902 4.304895 14 H 4.591125 3.456588 3.948786 5.314686 2.495382 15 O 2.076258 2.602186 2.972352 2.902067 3.947731 16 S 3.101320 3.232307 2.890680 2.350039 4.962860 17 O 4.145028 4.444343 3.925780 2.943277 6.297792 18 H 1.083778 2.152412 3.451732 3.949387 2.463130 19 H 2.705901 2.797015 2.163447 1.085075 4.939887 6 7 8 9 10 6 H 0.000000 7 C 3.457354 0.000000 8 C 4.220366 2.822775 0.000000 9 H 3.710508 4.644769 2.705930 0.000000 10 C 4.925561 2.429430 1.354276 4.052208 0.000000 11 C 4.615514 1.354199 2.437287 4.875252 1.447977 12 H 4.923368 3.911964 1.089250 2.453306 2.134647 13 H 6.008826 3.391929 2.136955 4.770985 1.090161 14 H 5.570512 2.138356 3.397273 5.935125 2.180715 15 O 2.207282 3.611835 4.138930 3.731991 4.782794 16 S 2.985139 4.359060 3.880936 2.812648 4.805056 17 O 3.689950 5.693259 4.914737 3.060430 6.001403 18 H 1.811142 2.710575 4.632029 5.024407 4.860960 19 H 2.111398 4.232984 3.444239 1.792943 4.604018 11 12 13 14 15 11 C 0.000000 12 H 3.437629 0.000000 13 H 2.179451 2.491508 0.000000 14 H 1.087665 4.306830 2.463468 0.000000 15 O 4.561799 4.785211 5.784760 5.466958 0.000000 16 S 5.013930 4.210739 5.700511 5.993178 1.454052 17 O 6.347555 5.012545 6.851770 7.357903 2.598273 18 H 4.053200 5.576326 5.923879 4.775312 2.488143 19 H 4.934599 3.700546 5.556077 6.016064 2.877817 16 17 18 19 16 S 0.000000 17 O 1.427880 0.000000 18 H 3.794891 4.846894 0.000000 19 H 2.522353 2.809653 3.733896 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 0.044260 1.764204 0.852098 2 6 0 -0.884817 0.814853 0.514186 3 6 0 -0.585099 -0.607253 0.646026 4 6 0 0.630924 -1.046210 1.105046 5 1 0 -2.326038 2.265817 -0.246942 6 1 0 0.868215 1.590098 1.534549 7 6 0 -2.129475 1.198108 -0.142799 8 6 0 -1.566780 -1.555126 0.123925 9 1 0 0.888139 -2.097628 1.124489 10 6 0 -2.719607 -1.138236 -0.451624 11 6 0 -3.010350 0.273211 -0.592776 12 1 0 -1.339010 -2.614499 0.234903 13 1 0 -3.459245 -1.846854 -0.824784 14 1 0 -3.947098 0.555548 -1.067965 15 8 0 1.458904 1.186579 -0.553597 16 16 0 1.984084 -0.168377 -0.604062 17 8 0 3.255206 -0.650621 -0.167563 18 1 0 -0.064265 2.804032 0.566518 19 1 0 1.246749 -0.471447 1.789002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116089 0.6907975 0.5919391 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 337.3165644148 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000719 0.000174 0.000419 Ang= -0.10 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) = -0.372763944432E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000045358 -0.000001298 -0.000029778 2 6 -0.000008724 0.000023513 0.000022086 3 6 0.000042582 -0.000000554 -0.000012807 4 6 0.000005209 0.000029071 -0.000013373 5 1 -0.000000471 -0.000000242 0.000000113 6 1 -0.000014135 0.000000186 0.000004204 7 6 -0.000000406 -0.000004966 -0.000000892 8 6 -0.000002767 -0.000003096 -0.000005221 9 1 0.000017555 0.000023528 -0.000027043 10 6 0.000001169 -0.000001423 0.000001553 11 6 0.000001675 0.000001008 -0.000000028 12 1 0.000000511 -0.000000016 -0.000000293 13 1 0.000000226 -0.000000015 0.000000106 14 1 -0.000000170 0.000000255 0.000000424 15 8 -0.000006000 -0.000028655 0.000037429 16 16 -0.000050027 -0.000028553 0.000059034 17 8 -0.000017352 0.000000938 0.000000173 18 1 -0.000022313 -0.000002732 -0.000007149 19 1 0.000008081 -0.000006949 -0.000028537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059034 RMS 0.000018652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000266162 RMS 0.000061953 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07920 0.00445 0.00726 0.00895 0.01114 Eigenvalues --- 0.01663 0.01695 0.02186 0.02280 0.02380 Eigenvalues --- 0.02627 0.02771 0.03046 0.03258 0.04307 Eigenvalues --- 0.04948 0.06448 0.07037 0.07895 0.08464 Eigenvalues --- 0.10281 0.10718 0.10945 0.11121 0.11210 Eigenvalues --- 0.11320 0.14184 0.14843 0.15025 0.16478 Eigenvalues --- 0.20003 0.23827 0.25839 0.26251 0.26374 Eigenvalues --- 0.26666 0.27398 0.27502 0.27958 0.28059 Eigenvalues --- 0.29288 0.40523 0.41584 0.42535 0.45480 Eigenvalues --- 0.49683 0.62049 0.63777 0.67014 0.70785 Eigenvalues --- 0.87009 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 -0.73212 0.29331 0.25007 0.21197 -0.16715 A29 R7 D2 R1 R5 1 -0.16287 0.15309 -0.13929 0.13734 -0.13474 RFO step: Lambda0=4.468184406D-07 Lambda=-8.53508478D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123068 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59012 -0.00007 0.00000 -0.00022 -0.00022 2.58990 R2 2.04837 -0.00001 0.00000 -0.00007 -0.00007 2.04830 R3 3.92356 -0.00010 0.00000 0.00269 0.00269 3.92625 R4 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75770 -0.00005 0.00000 0.00014 0.00014 2.75785 R6 2.75647 -0.00001 0.00000 0.00011 0.00011 2.75657 R7 2.59250 -0.00001 0.00000 -0.00010 -0.00010 2.59241 R8 2.76104 0.00000 0.00000 0.00005 0.00005 2.76109 R9 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R10 2.05049 -0.00002 0.00000 0.00000 0.00000 2.05050 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.55906 0.00000 0.00000 -0.00005 -0.00005 2.55901 R13 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R14 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R15 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R18 2.74776 0.00000 0.00000 -0.00024 -0.00024 2.74752 R19 2.69830 -0.00002 0.00000 -0.00003 -0.00003 2.69827 A1 2.16424 -0.00002 0.00000 0.00027 0.00026 2.16451 A2 1.67321 -0.00025 0.00000 -0.00018 -0.00018 1.67303 A3 2.13141 0.00002 0.00000 -0.00028 -0.00028 2.13113 A4 1.43403 0.00001 0.00000 -0.00165 -0.00165 1.43238 A5 1.97809 0.00001 0.00000 0.00006 0.00006 1.97815 A6 1.72819 0.00020 0.00000 0.00161 0.00161 1.72980 A7 2.11004 -0.00016 0.00000 0.00015 0.00015 2.11019 A8 2.10302 0.00013 0.00000 -0.00002 -0.00002 2.10301 A9 2.06234 0.00002 0.00000 -0.00010 -0.00010 2.06224 A10 2.12243 -0.00006 0.00000 0.00006 0.00006 2.12249 A11 2.05097 0.00001 0.00000 0.00002 0.00002 2.05099 A12 2.10312 0.00005 0.00000 -0.00008 -0.00008 2.10304 A13 2.12628 0.00001 0.00000 0.00012 0.00012 2.12640 A14 2.14656 0.00001 0.00000 0.00010 0.00010 2.14666 A15 1.94796 -0.00001 0.00000 -0.00002 -0.00002 1.94794 A16 2.04206 0.00001 0.00000 -0.00004 -0.00004 2.04203 A17 2.12381 -0.00002 0.00000 0.00005 0.00005 2.12386 A18 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11724 A19 2.12246 -0.00002 0.00000 0.00002 0.00002 2.12247 A20 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04208 A21 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A22 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A23 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A24 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A25 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A26 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A27 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05842 A28 2.12802 -0.00027 0.00000 0.00026 0.00026 2.12828 A29 2.24675 0.00001 0.00000 0.00030 0.00030 2.24705 D1 -0.39471 -0.00002 0.00000 0.00094 0.00094 -0.39378 D2 2.88309 0.00001 0.00000 0.00065 0.00065 2.88375 D3 1.07993 -0.00018 0.00000 -0.00116 -0.00116 1.07877 D4 -1.92545 -0.00014 0.00000 -0.00144 -0.00144 -1.92689 D5 2.90400 -0.00010 0.00000 0.00059 0.00059 2.90459 D6 -0.10137 -0.00006 0.00000 0.00031 0.00031 -0.10107 D7 -0.99003 0.00002 0.00000 0.00268 0.00268 -0.98734 D8 1.16712 0.00002 0.00000 0.00292 0.00292 1.17003 D9 3.13098 0.00002 0.00000 0.00265 0.00265 3.13363 D10 -0.00438 -0.00004 0.00000 -0.00006 -0.00006 -0.00444 D11 -3.02267 0.00000 0.00000 -0.00011 -0.00011 -3.02279 D12 3.00410 -0.00006 0.00000 0.00022 0.00022 3.00432 D13 -0.01420 -0.00003 0.00000 0.00017 0.00017 -0.01403 D14 -0.11408 -0.00003 0.00000 0.00029 0.00029 -0.11379 D15 3.03866 -0.00002 0.00000 0.00026 0.00026 3.03892 D16 -3.12311 0.00002 0.00000 0.00000 0.00000 -3.12312 D17 0.02963 0.00003 0.00000 -0.00003 -0.00003 0.02959 D18 -3.04845 0.00005 0.00000 0.00001 0.00001 -3.04844 D19 0.49671 0.00000 0.00000 -0.00063 -0.00063 0.49608 D20 -0.03380 0.00001 0.00000 0.00007 0.00007 -0.03372 D21 -2.77182 -0.00004 0.00000 -0.00057 -0.00057 -2.77239 D22 -0.00996 0.00001 0.00000 -0.00021 -0.00021 -0.01017 D23 -3.13203 -0.00001 0.00000 -0.00027 -0.00027 -3.13230 D24 -3.02969 0.00005 0.00000 -0.00027 -0.00027 -3.02996 D25 0.13143 0.00004 0.00000 -0.00033 -0.00033 0.13109 D26 -0.02044 -0.00001 0.00000 -0.00007 -0.00007 -0.02051 D27 3.12319 -0.00001 0.00000 -0.00003 -0.00003 3.12316 D28 3.13278 0.00000 0.00000 -0.00010 -0.00010 3.13268 D29 -0.00678 0.00000 0.00000 -0.00006 -0.00006 -0.00684 D30 0.02013 0.00001 0.00000 0.00011 0.00011 0.02024 D31 -3.12234 0.00000 0.00000 0.00003 0.00003 -3.12230 D32 3.14135 0.00002 0.00000 0.00018 0.00018 3.14152 D33 -0.00112 0.00001 0.00000 0.00010 0.00010 -0.00102 D34 -0.00488 -0.00001 0.00000 0.00003 0.00003 -0.00485 D35 3.13476 -0.00001 0.00000 -0.00001 -0.00001 3.13475 D36 3.13755 0.00001 0.00000 0.00011 0.00011 3.13766 D37 -0.00600 0.00000 0.00000 0.00007 0.00007 -0.00593 D38 -1.81904 0.00001 0.00000 -0.00294 -0.00294 -1.82198 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007095 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-2.033600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186592 -1.245445 0.015468 2 6 0 -5.130142 -2.172745 -0.342500 3 6 0 -4.853473 -3.601945 -0.239261 4 6 0 -3.645317 -4.069696 0.211872 5 1 0 -6.547170 -0.683781 -1.075216 6 1 0 -3.365875 -1.446404 0.694373 7 6 0 -6.367863 -1.756398 -0.992540 8 6 0 -5.849630 -4.523160 -0.781353 9 1 0 -3.404996 -5.125276 0.210235 10 6 0 -6.995013 -4.076253 -1.349136 11 6 0 -7.262958 -2.657722 -1.461796 12 1 0 -5.638892 -5.588084 -0.691894 13 1 0 -7.745494 -4.765184 -1.737217 14 1 0 -8.194573 -2.350827 -1.931835 15 8 0 -2.777800 -1.819215 -1.399754 16 16 0 -2.276980 -3.181916 -1.477992 17 8 0 -1.014794 -3.695981 -1.052063 18 1 0 -4.278694 -0.198416 -0.248781 19 1 0 -3.020829 -3.518778 0.907499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370516 0.000000 3 C 2.462257 1.459389 0.000000 4 C 2.882351 2.471934 1.371843 0.000000 5 H 2.660336 2.182168 3.476077 4.641311 0.000000 6 H 1.083916 2.171478 2.780464 2.681895 3.719365 7 C 2.456644 1.458716 2.503368 3.770175 1.090639 8 C 3.760856 2.496939 1.461105 2.459903 3.913279 9 H 3.962564 3.463969 2.149574 1.082592 5.590396 10 C 4.214600 2.848579 2.458248 3.695573 3.432851 11 C 3.693354 2.457016 2.862126 4.228731 2.135003 12 H 4.633363 3.470655 2.183233 2.663952 5.002409 13 H 5.303419 3.937771 3.458436 4.592832 4.304890 14 H 4.591053 3.456651 3.948804 5.314670 2.495350 15 O 2.077681 2.603129 2.972085 2.900791 3.950024 16 S 3.102735 3.232384 2.889498 2.348646 4.963611 17 O 4.147897 4.445202 3.924914 2.942252 6.299292 18 H 1.083780 2.152143 3.451734 3.949706 2.462632 19 H 2.706061 2.797052 2.163460 1.085077 4.939985 6 7 8 9 10 6 H 0.000000 7 C 3.457413 0.000000 8 C 4.220573 2.822789 0.000000 9 H 3.710798 4.644846 2.705924 0.000000 10 C 4.925716 2.429445 1.354255 4.052199 0.000000 11 C 4.615584 1.354171 2.437285 4.875283 1.448005 12 H 4.923602 3.911982 1.089255 2.453227 2.134635 13 H 6.008993 3.391932 2.136949 4.770970 1.090162 14 H 5.570572 2.138337 3.397264 5.935156 2.180728 15 O 2.206850 3.613630 4.138826 3.730346 4.783479 16 S 2.986112 4.359254 3.879185 2.810548 4.803778 17 O 3.692996 5.693933 4.912550 3.057670 5.999657 18 H 1.811146 2.710187 4.631941 5.024738 4.860739 19 H 2.111685 4.233057 3.444288 1.792930 4.604055 11 12 13 14 15 11 C 0.000000 12 H 3.437639 0.000000 13 H 2.179472 2.491512 0.000000 14 H 1.087671 4.306831 2.463467 0.000000 15 O 4.563286 4.784484 5.785378 5.468742 0.000000 16 S 5.013484 4.208331 5.698999 5.992878 1.453925 17 O 6.347080 5.009198 6.849449 7.357490 2.598332 18 H 4.052828 5.576290 5.923640 4.774897 2.490865 19 H 4.934636 3.700587 5.556123 6.016108 2.875933 16 17 18 19 16 S 0.000000 17 O 1.427862 0.000000 18 H 3.797248 4.850904 0.000000 19 H 2.521379 2.809886 3.734168 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 0.042428 1.766266 0.850702 2 6 0 -0.885462 0.815707 0.513401 3 6 0 -0.584444 -0.606084 0.646498 4 6 0 0.631815 -1.043598 1.106117 5 1 0 -2.328137 2.264559 -0.249078 6 1 0 0.866926 1.593674 1.532822 7 6 0 -2.130548 1.197130 -0.143964 8 6 0 -1.565166 -1.555345 0.125042 9 1 0 0.890060 -2.094740 1.126513 10 6 0 -2.718389 -1.140065 -0.450828 11 6 0 -3.010510 0.271010 -0.593129 12 1 0 -1.336277 -2.614405 0.236741 13 1 0 -3.457314 -1.849698 -0.823474 14 1 0 -3.947544 0.552028 -1.068549 15 8 0 1.459775 1.186746 -0.553592 16 16 0 1.983653 -0.168596 -0.603575 17 8 0 3.254703 -0.652021 -0.168234 18 1 0 -0.067662 2.805760 0.564503 19 1 0 1.247332 -0.467571 1.789290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110817 0.6909326 0.5919718 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 337.3169280966 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 0.000008 -0.000177 Ang= 0.06 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) = -0.372771905825E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.000007035 0.000012910 0.000022714 2 6 -0.000011822 -0.000010208 0.000018336 3 6 -0.000011688 0.000002148 -0.000007562 4 6 0.000004813 -0.000006455 0.000002338 5 1 -0.000000711 0.000000082 0.000002305 6 1 -0.000004669 -0.000005201 0.000005065 7 6 0.000001550 0.000001066 -0.000002372 8 6 0.000002452 0.000000867 0.000000925 9 1 -0.000003100 -0.000006582 0.000001250 10 6 0.000000264 0.000000962 -0.000003583 11 6 -0.000000334 -0.000000960 -0.000000584 12 1 -0.000001849 -0.000000163 0.000003885 13 1 -0.000000362 0.000000112 0.000000418 14 1 -0.000000165 -0.000000219 0.000000000 15 8 -0.000010979 0.000007847 -0.000014093 16 16 0.000029090 0.000008117 -0.000029761 17 8 0.000002986 -0.000001935 0.000007892 18 1 0.000017546 -0.000002044 -0.000020609 19 1 -0.000005987 -0.000000345 0.000013436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029761 RMS 0.000009341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000092690 RMS 0.000019401 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08597 0.00610 0.00740 0.00892 0.01114 Eigenvalues --- 0.01648 0.01923 0.02244 0.02277 0.02410 Eigenvalues --- 0.02564 0.02779 0.03045 0.03265 0.04301 Eigenvalues --- 0.04947 0.06448 0.07041 0.07903 0.08466 Eigenvalues --- 0.10283 0.10719 0.10945 0.11125 0.11210 Eigenvalues --- 0.11334 0.14184 0.14843 0.15025 0.16478 Eigenvalues --- 0.20008 0.23907 0.25854 0.26251 0.26376 Eigenvalues --- 0.26673 0.27400 0.27502 0.27959 0.28059 Eigenvalues --- 0.29348 0.40525 0.41583 0.42558 0.45482 Eigenvalues --- 0.49687 0.62083 0.63777 0.67013 0.70789 Eigenvalues --- 0.87091 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 -0.73799 0.28455 0.24051 0.21060 -0.17341 A29 R7 D2 R1 R5 1 -0.15938 0.15207 -0.14075 0.13632 -0.13409 RFO step: Lambda0=3.458338488D-08 Lambda=-1.64577959D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050319 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58990 0.00002 0.00000 0.00004 0.00004 2.58994 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92625 0.00003 0.00000 -0.00040 -0.00040 3.92585 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75785 0.00001 0.00000 -0.00001 -0.00001 2.75783 R6 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R7 2.59241 0.00001 0.00000 0.00001 0.00001 2.59242 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R9 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R10 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R13 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73632 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74752 0.00001 0.00000 0.00003 0.00003 2.74754 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.16451 0.00000 0.00000 -0.00013 -0.00013 2.16438 A2 1.67303 0.00008 0.00000 0.00000 0.00000 1.67303 A3 2.13113 -0.00001 0.00000 0.00008 0.00008 2.13121 A4 1.43238 0.00000 0.00000 0.00058 0.00058 1.43296 A5 1.97815 0.00000 0.00000 0.00008 0.00008 1.97823 A6 1.72980 -0.00007 0.00000 -0.00085 -0.00085 1.72895 A7 2.11019 0.00004 0.00000 -0.00004 -0.00004 2.11015 A8 2.10301 -0.00004 0.00000 -0.00002 -0.00002 2.10299 A9 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A10 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A11 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05098 A12 2.10304 -0.00002 0.00000 -0.00001 -0.00001 2.10302 A13 2.12640 0.00000 0.00000 -0.00003 -0.00003 2.12637 A14 2.14666 0.00000 0.00000 -0.00003 -0.00003 2.14663 A15 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A16 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A17 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A18 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A19 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A20 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 A21 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A26 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A27 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12828 0.00009 0.00000 -0.00003 -0.00003 2.12825 A29 2.24705 0.00000 0.00000 -0.00011 -0.00011 2.24694 D1 -0.39378 0.00000 0.00000 -0.00056 -0.00056 -0.39434 D2 2.88375 -0.00001 0.00000 -0.00020 -0.00020 2.88355 D3 1.07877 0.00005 0.00000 0.00014 0.00014 1.07891 D4 -1.92689 0.00005 0.00000 0.00050 0.00050 -1.92639 D5 2.90459 0.00001 0.00000 -0.00086 -0.00086 2.90373 D6 -0.10107 0.00001 0.00000 -0.00051 -0.00051 -0.10157 D7 -0.98734 -0.00001 0.00000 -0.00121 -0.00121 -0.98855 D8 1.17003 -0.00001 0.00000 -0.00132 -0.00132 1.16871 D9 3.13363 0.00000 0.00000 -0.00109 -0.00109 3.13253 D10 -0.00444 0.00001 0.00000 0.00024 0.00024 -0.00419 D11 -3.02279 0.00001 0.00000 0.00028 0.00028 -3.02251 D12 3.00432 0.00001 0.00000 -0.00010 -0.00010 3.00421 D13 -0.01403 0.00001 0.00000 -0.00007 -0.00007 -0.01410 D14 -0.11379 0.00000 0.00000 -0.00043 -0.00043 -0.11422 D15 3.03892 0.00000 0.00000 -0.00038 -0.00038 3.03853 D16 -3.12312 -0.00001 0.00000 -0.00008 -0.00008 -3.12320 D17 0.02959 -0.00001 0.00000 -0.00004 -0.00004 0.02956 D18 -3.04844 -0.00001 0.00000 0.00016 0.00016 -3.04829 D19 0.49608 0.00001 0.00000 0.00027 0.00027 0.49634 D20 -0.03372 0.00000 0.00000 0.00012 0.00012 -0.03360 D21 -2.77239 0.00002 0.00000 0.00023 0.00023 -2.77216 D22 -0.01017 0.00000 0.00000 0.00014 0.00014 -0.01003 D23 -3.13230 0.00000 0.00000 0.00021 0.00021 -3.13209 D24 -3.02996 -0.00001 0.00000 0.00017 0.00017 -3.02979 D25 0.13109 -0.00001 0.00000 0.00024 0.00024 0.13134 D26 -0.02051 0.00000 0.00000 0.00007 0.00007 -0.02044 D27 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D28 3.13268 0.00000 0.00000 0.00012 0.00012 3.13280 D29 -0.00684 0.00000 0.00000 0.00007 0.00007 -0.00677 D30 0.02024 0.00000 0.00000 -0.00011 -0.00011 0.02013 D31 -3.12230 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D32 3.14152 -0.00001 0.00000 -0.00018 -0.00018 3.14134 D33 -0.00102 0.00000 0.00000 -0.00011 -0.00011 -0.00113 D34 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D35 3.13475 0.00000 0.00000 0.00005 0.00005 3.13480 D36 3.13766 0.00000 0.00000 -0.00008 -0.00008 3.13758 D37 -0.00593 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D38 -1.82198 0.00001 0.00000 0.00165 0.00165 -1.82033 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.499734D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186410 -1.245626 0.015309 2 6 0 -5.130177 -2.172854 -0.342361 3 6 0 -4.853554 -3.602063 -0.239212 4 6 0 -3.645379 -4.069916 0.211787 5 1 0 -6.547161 -0.683780 -1.074913 6 1 0 -3.365816 -1.446657 0.694342 7 6 0 -6.367870 -1.756411 -0.992382 8 6 0 -5.849789 -4.523198 -0.781297 9 1 0 -3.405102 -5.125507 0.209926 10 6 0 -6.995115 -4.076208 -1.349138 11 6 0 -7.262983 -2.657663 -1.461747 12 1 0 -5.639188 -5.588139 -0.691726 13 1 0 -7.745633 -4.765087 -1.737238 14 1 0 -8.194569 -2.350697 -1.931795 15 8 0 -2.778397 -1.819251 -1.400434 16 16 0 -2.276605 -3.181644 -1.478058 17 8 0 -1.014366 -3.694662 -1.050996 18 1 0 -4.278041 -0.198706 -0.249531 19 1 0 -3.020930 -3.519157 0.907571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370538 0.000000 3 C 2.462246 1.459383 0.000000 4 C 2.882348 2.471953 1.371851 0.000000 5 H 2.660339 2.182159 3.476072 4.641320 0.000000 6 H 1.083916 2.171425 2.780407 2.681884 3.719301 7 C 2.456646 1.458710 2.503368 3.770184 1.090639 8 C 3.760836 2.496923 1.461106 2.459900 3.913268 9 H 3.962549 3.463967 2.149562 1.082594 5.590374 10 C 4.214586 2.848570 2.458258 3.695573 3.432846 11 C 3.693351 2.457016 2.862138 4.228739 2.135007 12 H 4.633344 3.470637 2.183228 2.663946 5.002398 13 H 5.303404 3.937761 3.458443 4.592826 4.304890 14 H 4.591050 3.456650 3.948814 5.314677 2.495359 15 O 2.077468 2.602964 2.972059 2.901105 3.949537 16 S 3.102525 3.232698 2.890010 2.349073 4.963819 17 O 4.146884 4.444993 3.925167 2.942391 6.299032 18 H 1.083780 2.152211 3.451690 3.949600 2.462815 19 H 2.706181 2.797103 2.163445 1.085074 4.940032 6 7 8 9 10 6 H 0.000000 7 C 3.457356 0.000000 8 C 4.220514 2.822778 0.000000 9 H 3.710814 4.644819 2.705881 0.000000 10 C 4.925664 2.429439 1.354257 4.052147 0.000000 11 C 4.615535 1.354174 2.437283 4.875242 1.448001 12 H 4.923543 3.911971 1.089255 2.453190 2.134634 13 H 6.008940 3.391928 2.136950 4.770907 1.090162 14 H 5.570524 2.138341 3.397263 5.935110 2.180727 15 O 2.207254 3.613139 4.138612 3.730597 4.783011 16 S 2.985947 4.359543 3.879805 2.810943 4.804289 17 O 3.691754 5.693879 4.913301 3.058245 6.000318 18 H 1.811196 2.710287 4.631889 5.024589 4.860725 19 H 2.111793 4.233096 3.444244 1.792947 4.604040 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179468 2.491510 0.000000 14 H 1.087670 4.306829 2.463467 0.000000 15 O 4.562697 4.784445 5.784879 5.468062 0.000000 16 S 5.013859 4.209097 5.699538 5.993217 1.453938 17 O 6.347385 5.010320 6.850306 7.357810 2.598284 18 H 4.052877 5.576221 5.923622 4.774963 2.489915 19 H 4.934659 3.700501 5.556094 6.016132 2.876698 16 17 18 19 16 S 0.000000 17 O 1.427872 0.000000 18 H 3.796438 4.849291 0.000000 19 H 2.521737 2.809463 3.734248 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 0.042893 1.765695 0.851066 2 6 0 -0.885379 0.815467 0.513796 3 6 0 -0.584632 -0.606426 0.646352 4 6 0 0.631592 -1.044384 1.105663 5 1 0 -2.327802 2.264902 -0.248024 6 1 0 0.867264 1.592688 1.533235 7 6 0 -2.130397 1.197392 -0.143393 8 6 0 -1.565604 -1.555287 0.124636 9 1 0 0.889623 -2.095590 1.125499 10 6 0 -2.718722 -1.139560 -0.451126 11 6 0 -3.010543 0.271623 -0.592928 12 1 0 -1.337018 -2.614436 0.236112 13 1 0 -3.457813 -1.848905 -0.823990 14 1 0 -3.947520 0.553010 -1.068240 15 8 0 1.459320 1.186506 -0.553978 16 16 0 1.983944 -0.168568 -0.603792 17 8 0 3.254967 -0.651263 -0.167531 18 1 0 -0.066566 2.805184 0.564604 19 1 0 1.247188 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113294 0.6908557 0.5919433 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 337.3158039000 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000001 0.000036 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) = -0.372778191382E-02 A.U. after 12 cycles NFock= 11 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 0.000010692 0.000000372 -0.000008696 2 6 -0.000005410 -0.000005188 0.000000212 3 6 -0.000001456 0.000001582 -0.000001783 4 6 0.000003449 0.000002171 -0.000000797 5 1 -0.000000048 -0.000000042 0.000000000 6 1 -0.000000888 -0.000000157 0.000002004 7 6 0.000001687 0.000000510 0.000001609 8 6 0.000000903 0.000000145 0.000000552 9 1 0.000000229 0.000000757 -0.000000569 10 6 -0.000000694 0.000001039 -0.000000298 11 6 -0.000000391 -0.000001548 -0.000000373 12 1 0.000000002 0.000000028 -0.000000074 13 1 0.000000024 0.000000001 0.000000003 14 1 0.000000053 0.000000005 -0.000000001 15 8 -0.000004397 0.000006784 0.000004081 16 16 -0.000001400 -0.000006903 0.000002991 17 8 -0.000000464 -0.000000059 0.000000286 18 1 -0.000001719 0.000001017 0.000001768 19 1 -0.000000170 -0.000000517 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010692 RMS 0.000002770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015662 RMS 0.000003178 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08443 0.00549 0.00725 0.00880 0.01111 Eigenvalues --- 0.01668 0.01881 0.02241 0.02280 0.02421 Eigenvalues --- 0.02589 0.02777 0.03046 0.03256 0.04285 Eigenvalues --- 0.04948 0.06441 0.07033 0.07901 0.08470 Eigenvalues --- 0.10285 0.10719 0.10945 0.11134 0.11211 Eigenvalues --- 0.11401 0.14185 0.14843 0.15025 0.16478 Eigenvalues --- 0.20019 0.23930 0.25859 0.26251 0.26376 Eigenvalues --- 0.26673 0.27400 0.27502 0.27962 0.28059 Eigenvalues --- 0.29339 0.40526 0.41586 0.42565 0.45481 Eigenvalues --- 0.49703 0.62124 0.63777 0.67018 0.70793 Eigenvalues --- 0.87321 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 0.72506 -0.29273 -0.24894 -0.21131 0.16709 A29 R7 R1 R5 D2 1 0.16517 -0.15228 -0.13555 0.13350 0.13328 RFO step: Lambda0=3.082266206D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92585 -0.00001 0.00000 0.00012 0.00012 3.92597 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75783 0.00000 0.00000 0.00001 0.00001 2.75784 R6 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59241 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R10 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R13 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73632 0.00000 0.00000 0.00000 0.00000 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A2 1.67303 -0.00001 0.00000 0.00003 0.00003 1.67306 A3 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A4 1.43296 0.00000 0.00000 -0.00006 -0.00006 1.43290 A5 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A6 1.72895 0.00001 0.00000 0.00005 0.00005 1.72900 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A10 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A11 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A12 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A13 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A14 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A15 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A18 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A19 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A21 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A26 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A27 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 A29 2.24694 0.00000 0.00000 0.00002 0.00002 2.24697 D1 -0.39434 0.00000 0.00000 0.00003 0.00003 -0.39431 D2 2.88355 0.00000 0.00000 0.00002 0.00002 2.88356 D3 1.07891 -0.00001 0.00000 -0.00003 -0.00003 1.07888 D4 -1.92639 -0.00001 0.00000 -0.00004 -0.00004 -1.92643 D5 2.90373 0.00000 0.00000 0.00004 0.00004 2.90378 D6 -0.10157 0.00000 0.00000 0.00004 0.00004 -0.10154 D7 -0.98855 0.00000 0.00000 0.00013 0.00013 -0.98842 D8 1.16871 0.00000 0.00000 0.00013 0.00013 1.16884 D9 3.13253 0.00000 0.00000 0.00011 0.00011 3.13265 D10 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00416 D11 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02249 D12 3.00421 0.00000 0.00000 0.00004 0.00004 3.00425 D13 -0.01410 0.00000 0.00000 0.00002 0.00002 -0.01408 D14 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D15 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03853 D16 -3.12320 0.00000 0.00000 -0.00001 -0.00001 -3.12321 D17 0.02956 0.00000 0.00000 -0.00002 -0.00002 0.02954 D18 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D19 0.49634 0.00000 0.00000 -0.00010 -0.00010 0.49625 D20 -0.03360 0.00000 0.00000 0.00002 0.00002 -0.03359 D21 -2.77216 0.00000 0.00000 -0.00008 -0.00008 -2.77223 D22 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D23 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D24 -3.02979 0.00000 0.00000 -0.00003 -0.00003 -3.02982 D25 0.13134 0.00000 0.00000 -0.00003 -0.00003 0.13130 D26 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02043 D27 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D28 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D29 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D30 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D31 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D32 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D33 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D34 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00485 D35 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D36 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D37 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D38 -1.82033 0.00000 0.00000 -0.00012 -0.00012 -1.82045 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy= 4.259278D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0775 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0098 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.8577 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.1096 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.1028 -DE/DX = 0.0 ! ! A5 A(6,1,18) 113.3442 -DE/DX = 0.0 ! ! A6 A(15,1,18) 99.0617 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9029 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4923 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1583 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6114 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5122 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4944 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.832 -DE/DX = 0.0 ! ! A14 A(3,4,19) 122.9926 -DE/DX = 0.0 ! ! A15 A(9,4,19) 111.6103 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9991 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6885 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6094 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0023 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3786 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8244 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5296 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.646 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.183 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8776 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9393 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9396 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.5938 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.215 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8172 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.374 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.3716 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -5.8196 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -56.6398 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 66.9624 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) 179.4809 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.2403 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -173.1769 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 172.1287 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8079 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -6.5444 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.0952 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.946 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.6936 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -174.6539 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 28.4384 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.9253 -DE/DX = 0.0 ! ! D21 D(8,3,4,19) -158.8329 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.5747 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.4556 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.5941 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 7.525 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1708 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.945 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.4962 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.388 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1534 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.8967 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.9855 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.0646 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.278 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.6107 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.7703 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3411 -DE/DX = 0.0 ! ! D38 D(1,15,16,17) -104.2973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186410 -1.245626 0.015309 2 6 0 -5.130177 -2.172854 -0.342361 3 6 0 -4.853554 -3.602063 -0.239212 4 6 0 -3.645379 -4.069916 0.211787 5 1 0 -6.547161 -0.683780 -1.074913 6 1 0 -3.365816 -1.446657 0.694342 7 6 0 -6.367870 -1.756411 -0.992382 8 6 0 -5.849789 -4.523198 -0.781297 9 1 0 -3.405102 -5.125507 0.209926 10 6 0 -6.995115 -4.076208 -1.349138 11 6 0 -7.262983 -2.657663 -1.461747 12 1 0 -5.639188 -5.588139 -0.691726 13 1 0 -7.745633 -4.765087 -1.737238 14 1 0 -8.194569 -2.350697 -1.931795 15 8 0 -2.778397 -1.819251 -1.400434 16 16 0 -2.276605 -3.181644 -1.478058 17 8 0 -1.014366 -3.694662 -1.050996 18 1 0 -4.278041 -0.198706 -0.249531 19 1 0 -3.020930 -3.519157 0.907571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370538 0.000000 3 C 2.462246 1.459383 0.000000 4 C 2.882348 2.471953 1.371851 0.000000 5 H 2.660339 2.182159 3.476072 4.641320 0.000000 6 H 1.083916 2.171425 2.780407 2.681884 3.719301 7 C 2.456646 1.458710 2.503368 3.770184 1.090639 8 C 3.760836 2.496923 1.461106 2.459900 3.913268 9 H 3.962549 3.463967 2.149562 1.082594 5.590374 10 C 4.214586 2.848570 2.458258 3.695573 3.432846 11 C 3.693351 2.457016 2.862138 4.228739 2.135007 12 H 4.633344 3.470637 2.183228 2.663946 5.002398 13 H 5.303404 3.937761 3.458443 4.592826 4.304890 14 H 4.591050 3.456650 3.948814 5.314677 2.495359 15 O 2.077468 2.602964 2.972059 2.901105 3.949537 16 S 3.102525 3.232698 2.890010 2.349073 4.963819 17 O 4.146884 4.444993 3.925167 2.942391 6.299032 18 H 1.083780 2.152211 3.451690 3.949600 2.462815 19 H 2.706181 2.797103 2.163445 1.085074 4.940032 6 7 8 9 10 6 H 0.000000 7 C 3.457356 0.000000 8 C 4.220514 2.822778 0.000000 9 H 3.710814 4.644819 2.705881 0.000000 10 C 4.925664 2.429439 1.354257 4.052147 0.000000 11 C 4.615535 1.354174 2.437283 4.875242 1.448001 12 H 4.923543 3.911971 1.089255 2.453190 2.134634 13 H 6.008940 3.391928 2.136950 4.770907 1.090162 14 H 5.570524 2.138341 3.397263 5.935110 2.180727 15 O 2.207254 3.613139 4.138612 3.730597 4.783011 16 S 2.985947 4.359543 3.879805 2.810943 4.804289 17 O 3.691754 5.693879 4.913301 3.058245 6.000318 18 H 1.811196 2.710287 4.631889 5.024589 4.860725 19 H 2.111793 4.233096 3.444244 1.792947 4.604040 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179468 2.491510 0.000000 14 H 1.087670 4.306829 2.463467 0.000000 15 O 4.562697 4.784445 5.784879 5.468062 0.000000 16 S 5.013859 4.209097 5.699538 5.993217 1.453938 17 O 6.347385 5.010320 6.850306 7.357810 2.598284 18 H 4.052877 5.576221 5.923622 4.774963 2.489915 19 H 4.934659 3.700501 5.556094 6.016132 2.876698 16 17 18 19 16 S 0.000000 17 O 1.427872 0.000000 18 H 3.796438 4.849291 0.000000 19 H 2.521737 2.809463 3.734248 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 0.042893 1.765695 0.851066 2 6 0 -0.885379 0.815467 0.513796 3 6 0 -0.584632 -0.606426 0.646352 4 6 0 0.631592 -1.044384 1.105663 5 1 0 -2.327802 2.264902 -0.248024 6 1 0 0.867264 1.592688 1.533235 7 6 0 -2.130397 1.197392 -0.143393 8 6 0 -1.565604 -1.555287 0.124636 9 1 0 0.889623 -2.095590 1.125499 10 6 0 -2.718722 -1.139560 -0.451126 11 6 0 -3.010543 0.271623 -0.592928 12 1 0 -1.337018 -2.614436 0.236112 13 1 0 -3.457813 -1.848905 -0.823990 14 1 0 -3.947520 0.553010 -1.068240 15 8 0 1.459320 1.186506 -0.553978 16 16 0 1.983944 -0.168568 -0.603792 17 8 0 3.254967 -0.651263 -0.167531 18 1 0 -0.066566 2.805184 0.564604 19 1 0 1.247188 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113294 0.6908557 0.5919433 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.03903 0.20251 0.00422 -0.35198 0.29781 2 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 3 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 4 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 5 2 C 1S 0.04703 0.38665 -0.09379 -0.29622 0.27742 6 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 7 1PY -0.01161 -0.05883 0.02785 -0.02852 0.20613 8 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 9 3 C 1S 0.06749 0.38694 -0.10601 -0.27091 -0.31983 10 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30795 14 1PX 0.01508 -0.09345 0.01913 0.07318 0.10422 15 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 16 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 17 5 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 18 6 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09021 19 7 C 1S 0.01235 0.31333 -0.14636 0.12574 0.39194 20 1PX 0.00714 0.03504 0.00819 -0.14048 0.02507 21 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 22 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 23 8 C 1S 0.02044 0.31353 -0.15230 0.15302 -0.36895 24 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04617 25 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 26 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 27 9 H 1S 0.03373 0.05443 -0.01882 -0.10068 -0.13833 28 10 C 1S 0.00815 0.29041 -0.16790 0.37551 -0.14889 29 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 30 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 31 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 32 11 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 33 1PX 0.00475 0.10053 -0.04688 0.03777 0.05233 34 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 35 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 39 15 O 1S 0.40301 0.17227 0.59208 0.15134 0.03338 40 1PX 0.10521 -0.01916 0.04834 0.06495 -0.01665 41 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 42 1PZ 0.01634 0.01603 -0.00723 -0.04665 0.01550 43 16 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 44 1PX 0.15322 -0.15558 -0.28715 0.00746 0.03910 45 1PY 0.12468 0.09538 0.32012 0.08975 0.01915 46 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 49 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 51 1D-2 -0.07479 0.00616 -0.00817 -0.01074 -0.00621 52 17 O 1S 0.47653 -0.24404 -0.49700 -0.03439 0.04954 53 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00092 -0.12346 0.14048 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.37824 0.26299 -0.15398 -0.11640 0.20961 2 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11432 3 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 4 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 5 2 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 6 1PX 0.14443 0.18321 0.10338 -0.08940 0.12489 7 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 8 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 9 3 C 1S -0.15307 -0.16656 0.20027 -0.16261 0.13015 10 1PX -0.14890 0.23833 -0.02315 0.05170 -0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10572 0.00151 0.00068 -0.07646 13 4 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 14 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11443 15 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 16 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 17 5 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 18 6 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 19 7 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 20 1PX 0.14321 -0.15736 0.06829 0.15534 -0.19428 21 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 22 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 23 8 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 24 1PX -0.17806 -0.11895 -0.02563 -0.16422 0.19339 25 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 26 1PZ -0.08747 -0.06514 -0.00814 -0.09061 0.09389 27 9 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 28 10 C 1S 0.30817 0.26574 0.10561 0.14540 -0.19176 29 1PX 0.08557 -0.18384 -0.14761 -0.00135 0.05210 30 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 31 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 32 11 C 1S -0.25337 0.30968 0.09791 -0.16777 0.18873 33 1PX -0.03509 -0.12680 -0.06212 0.05787 -0.07495 34 1PY -0.20858 -0.13697 -0.22855 -0.06903 0.10495 35 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 37 13 H 1S 0.15553 0.17755 0.05645 0.11268 -0.16631 38 14 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 39 15 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 40 1PX -0.03125 -0.04679 0.00922 0.08625 0.05599 41 1PY 0.03600 0.02006 -0.03589 -0.24659 -0.16209 42 1PZ 0.03223 0.06666 -0.02040 -0.03961 0.01664 43 16 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 44 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 45 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 46 1PZ -0.01788 0.06677 -0.02189 0.00017 -0.04347 47 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 48 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 50 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 51 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15646 54 1PY 0.00847 -0.01254 0.00732 0.05160 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 57 19 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.05903 -0.05715 -0.02329 0.05253 -0.03551 2 1PX 0.23428 0.18034 -0.20858 -0.08214 0.13002 3 1PY 0.11900 -0.26778 -0.27718 0.01641 0.03433 4 1PZ 0.09851 0.13156 -0.08000 0.24775 0.06104 5 2 C 1S -0.09592 -0.01551 0.21243 0.01719 0.06750 6 1PX -0.11850 0.18831 0.11581 -0.07688 -0.14034 7 1PY -0.14140 -0.20250 0.13188 0.00399 -0.14857 8 1PZ -0.05576 0.10835 0.04903 0.23940 0.02314 9 3 C 1S -0.10299 -0.02736 -0.21073 -0.00371 0.03513 10 1PX -0.15024 0.07587 -0.14925 -0.06066 -0.17246 11 1PY 0.07303 0.27014 0.03601 0.01854 0.08693 12 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 13 4 C 1S 0.07089 -0.06154 0.02578 0.06328 -0.01150 14 1PX 0.25878 0.06940 0.28163 -0.06733 0.09025 15 1PY -0.00765 0.30593 -0.17538 0.00298 -0.04046 16 1PZ 0.12399 0.06831 0.11834 0.26249 0.15585 17 5 H 1S -0.17838 0.10808 -0.25045 -0.03102 0.00009 18 6 H 1S 0.18783 0.15700 -0.12322 0.08733 0.08497 19 7 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 20 1PX -0.00478 -0.25132 0.03362 -0.08447 0.05737 21 1PY -0.27970 0.06209 -0.22375 -0.04683 0.00831 22 1PZ -0.00071 -0.12403 0.01627 0.08629 0.08611 23 8 C 1S -0.00752 0.07970 0.17719 0.00424 0.00149 24 1PX -0.12527 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-0.01229 44 1PX -0.01563 -0.05018 -0.02916 0.20607 0.31405 45 1PY -0.03578 0.00323 -0.01831 0.30812 -0.12391 46 1PZ 0.10652 0.12519 0.02459 -0.27356 0.02470 47 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 48 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 49 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 50 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04816 51 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 52 17 O 1S -0.03601 0.03204 0.02087 0.06370 -0.31547 53 1PX -0.04660 0.01050 0.00253 0.27863 -0.38454 54 1PY -0.00606 -0.00707 -0.03694 0.20122 0.17807 55 1PZ 0.05933 0.09076 0.04090 -0.17361 -0.19019 56 18 H 1S 0.06891 -0.22918 -0.17240 -0.00517 -0.01022 57 19 H 1S 0.18725 0.13681 0.10474 0.11335 0.08602 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02898 -0.02076 -0.01276 -0.02966 -0.03302 2 1PX 0.12104 -0.11884 -0.16007 -0.17490 0.02598 3 1PY 0.07114 -0.04013 -0.19328 0.42929 -0.11916 4 1PZ 0.10512 -0.05700 -0.09979 -0.26522 0.13858 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0.21434 0.00941 -0.10210 45 1PY 0.22067 -0.00730 0.14117 0.03336 -0.15834 46 1PZ 0.34473 0.01221 0.26333 0.04899 -0.03996 47 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 48 1D+1 0.00740 0.00589 0.02287 0.00838 -0.00145 49 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 50 1D+2 -0.04120 0.00034 0.02528 0.00631 -0.00606 51 1D-2 0.03919 0.00125 0.06339 0.01591 -0.05733 52 17 O 1S 0.08895 -0.02425 -0.14030 -0.00533 0.01100 53 1PX 0.13373 -0.03734 -0.13286 -0.00412 -0.10336 54 1PY 0.13582 0.01142 0.36543 0.06515 -0.26205 55 1PZ 0.40531 0.00891 0.15475 0.07318 -0.04533 56 18 H 1S 0.00424 -0.01015 -0.11658 0.35521 -0.13449 57 19 H 1S 0.08131 0.12169 -0.09429 0.22141 0.17231 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.01492 0.04254 0.02821 -0.02434 0.01000 2 1PX -0.19531 -0.17644 -0.12807 0.02840 0.08277 3 1PY 0.11365 -0.04571 0.02183 0.15769 -0.05380 4 1PZ 0.01100 -0.19486 0.22474 -0.05623 0.10285 5 2 C 1S 0.01851 -0.06403 0.00564 0.01660 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0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821418 Mulliken charges: 1 1 C -0.089152 2 C -0.142552 3 C 0.204511 4 C -0.543457 5 H 0.143322 6 H 0.147594 7 C -0.069776 8 C -0.259796 9 H 0.176692 10 C -0.055101 11 C -0.221142 12 H 0.160587 13 H 0.141273 14 H 0.154486 15 O -0.638805 16 S 1.198147 17 O -0.633179 18 H 0.147765 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206207 2 C -0.142552 3 C 0.204511 4 C -0.188182 7 C 0.073546 8 C -0.099209 10 C 0.086171 11 C -0.066655 15 O -0.638805 16 S 1.198147 17 O -0.633179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373158039000D+02 E-N=-6.031484112170D+02 KE=-3.430470973475D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168737 -0.903631 2 O -1.101675 -1.079843 3 O -1.080563 -0.893067 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777238 9 O -0.747676 -0.660446 10 O -0.716777 -0.679377 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609628 14 O -0.561410 -0.453684 15 O -0.544897 -0.420805 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518625 -0.427110 19 O -0.513118 -0.530803 20 O -0.496814 -0.469513 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332508 24 O -0.436215 -0.436623 25 O -0.427615 -0.277549 26 O -0.401412 -0.384030 27 O -0.380390 -0.366195 28 O -0.343876 -0.288709 29 O -0.312836 -0.335548 30 V -0.038823 -0.289052 31 V -0.013121 -0.177993 32 V 0.022819 -0.163612 33 V 0.030636 -0.238925 34 V 0.040733 -0.195667 35 V 0.088663 -0.205865 36 V 0.100918 -0.068892 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179585 -0.216212 42 V 0.185503 -0.207823 43 V 0.189862 -0.214367 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209842 -0.244576 47 V 0.210876 -0.255892 48 V 0.212361 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294513 -0.095717 56 V 0.299857 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430470973475D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|HA3915|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine gfprint pop=full||Title Card Required||0,1|C,-4.1864099055 ,-1.2456263417,0.0153093003|C,-5.1301768587,-2.172853746,-0.3423609968 |C,-4.8535542015,-3.6020631468,-0.2392115099|C,-3.6453788376,-4.069915 9553,0.2117872698|H,-6.5471607859,-0.6837797196,-1.0749130209|H,-3.365 8158096,-1.4466565284,0.6943417636|C,-6.3678698181,-1.7564105283,-0.99 23821137|C,-5.8497891785,-4.5231975203,-0.7812972772|H,-3.4051024908,- 5.1255071685,0.2099259853|C,-6.9951145067,-4.0762084805,-1.3491381578| C,-7.2629829194,-2.657662795,-1.461747155|H,-5.6391878542,-5.588138894 2,-0.691725664|H,-7.7456331215,-4.7650865414,-1.7372378857|H,-8.194569 1431,-2.3506974242,-1.9317946292|O,-2.7783968751,-1.8192505975,-1.4004 33842|S,-2.2766052224,-3.1816438274,-1.4780580173|O,-1.0143661946,-3.6 946620534,-1.0509955561|H,-4.2780411602,-0.1987061113,-0.2495311163|H, -3.0209296467,-3.5191570402,0.907570623||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0037278|RMSD=7.966e-009|RMSF=2.770e-006|Dipole=-1.1056296, 0.2414278,-0.1458517|PG=C01 [X(C8H8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:54:52 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1864099055,-1.2456263417,0.0153093003 C,0,-5.1301768587,-2.172853746,-0.3423609968 C,0,-4.8535542015,-3.6020631468,-0.2392115099 C,0,-3.6453788376,-4.0699159553,0.2117872698 H,0,-6.5471607859,-0.6837797196,-1.0749130209 H,0,-3.3658158096,-1.4466565284,0.6943417636 C,0,-6.3678698181,-1.7564105283,-0.9923821137 C,0,-5.8497891785,-4.5231975203,-0.7812972772 H,0,-3.4051024908,-5.1255071685,0.2099259853 C,0,-6.9951145067,-4.0762084805,-1.3491381578 C,0,-7.2629829194,-2.657662795,-1.461747155 H,0,-5.6391878542,-5.5881388942,-0.691725664 H,0,-7.7456331215,-4.7650865414,-1.7372378857 H,0,-8.1945691431,-2.3506974242,-1.9317946292 O,0,-2.7783968751,-1.8192505975,-1.400433842 S,0,-2.2766052224,-3.1816438274,-1.4780580173 O,0,-1.0143661946,-3.6946620534,-1.0509955561 H,0,-4.2780411602,-0.1987061113,-0.2495311163 H,0,-3.0209296467,-3.5191570402,0.907570623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0839 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0775 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0838 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3542 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3543 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.0098 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.8577 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 122.1096 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 82.1028 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 113.3442 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 99.0617 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9029 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1583 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6114 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5122 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4944 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.832 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 122.9926 calculate D2E/DX2 analytically ! ! A15 A(9,4,19) 111.6103 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9991 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6885 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3092 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6094 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0023 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3786 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8244 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.5296 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.646 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.183 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8776 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.9393 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.9396 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.5938 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.215 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 61.8172 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -110.374 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 166.3716 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -5.8196 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -56.6398 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 66.9624 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) 179.4809 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -0.2403 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -173.1769 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 172.1287 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.8079 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -6.5444 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 174.0952 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.946 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.6936 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -174.6539 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 28.4384 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.9253 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,19) -158.8329 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.5747 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.4556 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.5941 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.525 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.1708 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.945 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.4962 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.388 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.1534 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.8967 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.9855 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.0646 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.278 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.6107 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.7703 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3411 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,17) -104.2973 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 -4.186410 -1.245626 0.015309 2 6 0 -5.130177 -2.172854 -0.342361 3 6 0 -4.853554 -3.602063 -0.239212 4 6 0 -3.645379 -4.069916 0.211787 5 1 0 -6.547161 -0.683780 -1.074913 6 1 0 -3.365816 -1.446657 0.694342 7 6 0 -6.367870 -1.756411 -0.992382 8 6 0 -5.849789 -4.523198 -0.781297 9 1 0 -3.405102 -5.125507 0.209926 10 6 0 -6.995115 -4.076208 -1.349138 11 6 0 -7.262983 -2.657663 -1.461747 12 1 0 -5.639188 -5.588139 -0.691726 13 1 0 -7.745633 -4.765087 -1.737238 14 1 0 -8.194569 -2.350697 -1.931795 15 8 0 -2.778397 -1.819251 -1.400434 16 16 0 -2.276605 -3.181644 -1.478058 17 8 0 -1.014366 -3.694662 -1.050996 18 1 0 -4.278041 -0.198706 -0.249531 19 1 0 -3.020930 -3.519157 0.907571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370538 0.000000 3 C 2.462246 1.459383 0.000000 4 C 2.882348 2.471953 1.371851 0.000000 5 H 2.660339 2.182159 3.476072 4.641320 0.000000 6 H 1.083916 2.171425 2.780407 2.681884 3.719301 7 C 2.456646 1.458710 2.503368 3.770184 1.090639 8 C 3.760836 2.496923 1.461106 2.459900 3.913268 9 H 3.962549 3.463967 2.149562 1.082594 5.590374 10 C 4.214586 2.848570 2.458258 3.695573 3.432846 11 C 3.693351 2.457016 2.862138 4.228739 2.135007 12 H 4.633344 3.470637 2.183228 2.663946 5.002398 13 H 5.303404 3.937761 3.458443 4.592826 4.304890 14 H 4.591050 3.456650 3.948814 5.314677 2.495359 15 O 2.077468 2.602964 2.972059 2.901105 3.949537 16 S 3.102525 3.232698 2.890010 2.349073 4.963819 17 O 4.146884 4.444993 3.925167 2.942391 6.299032 18 H 1.083780 2.152211 3.451690 3.949600 2.462815 19 H 2.706181 2.797103 2.163445 1.085074 4.940032 6 7 8 9 10 6 H 0.000000 7 C 3.457356 0.000000 8 C 4.220514 2.822778 0.000000 9 H 3.710814 4.644819 2.705881 0.000000 10 C 4.925664 2.429439 1.354257 4.052147 0.000000 11 C 4.615535 1.354174 2.437283 4.875242 1.448001 12 H 4.923543 3.911971 1.089255 2.453190 2.134634 13 H 6.008940 3.391928 2.136950 4.770907 1.090162 14 H 5.570524 2.138341 3.397263 5.935110 2.180727 15 O 2.207254 3.613139 4.138612 3.730597 4.783011 16 S 2.985947 4.359543 3.879805 2.810943 4.804289 17 O 3.691754 5.693879 4.913301 3.058245 6.000318 18 H 1.811196 2.710287 4.631889 5.024589 4.860725 19 H 2.111793 4.233096 3.444244 1.792947 4.604040 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179468 2.491510 0.000000 14 H 1.087670 4.306829 2.463467 0.000000 15 O 4.562697 4.784445 5.784879 5.468062 0.000000 16 S 5.013859 4.209097 5.699538 5.993217 1.453938 17 O 6.347385 5.010320 6.850306 7.357810 2.598284 18 H 4.052877 5.576221 5.923622 4.774963 2.489915 19 H 4.934659 3.700501 5.556094 6.016132 2.876698 16 17 18 19 16 S 0.000000 17 O 1.427872 0.000000 18 H 3.796438 4.849291 0.000000 19 H 2.521737 2.809463 3.734248 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 0.042893 1.765695 0.851066 2 6 0 -0.885379 0.815467 0.513796 3 6 0 -0.584632 -0.606426 0.646352 4 6 0 0.631592 -1.044384 1.105663 5 1 0 -2.327802 2.264902 -0.248024 6 1 0 0.867264 1.592688 1.533235 7 6 0 -2.130397 1.197392 -0.143393 8 6 0 -1.565604 -1.555287 0.124636 9 1 0 0.889623 -2.095590 1.125499 10 6 0 -2.718722 -1.139560 -0.451126 11 6 0 -3.010543 0.271623 -0.592928 12 1 0 -1.337018 -2.614436 0.236112 13 1 0 -3.457813 -1.848905 -0.823990 14 1 0 -3.947520 0.553010 -1.068240 15 8 0 1.459320 1.186506 -0.553978 16 16 0 1.983944 -0.168568 -0.603792 17 8 0 3.254967 -0.651263 -0.167531 18 1 0 -0.066566 2.805184 0.564604 19 1 0 1.247188 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113294 0.6908557 0.5919433 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.081056458657 3.336680445141 1.608281895704 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 -1.673123135442 1.541008366170 0.970932823561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104793855249 -1.145979885132 1.221428006709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.193535968201 -1.973599289501 2.089400849974 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 H5 Shell 5 S 6 bf 17 - 17 -4.398907527210 4.280045105303 -0.468697640798 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 H6 Shell 6 S 6 bf 18 - 18 1.638890791929 3.009743426138 2.897394642580 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 C7 Shell 7 SP 6 bf 19 - 22 -4.025867645364 2.262743715462 -0.270974046905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.958562806242 -2.939066208119 0.235528808841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.681143812040 -3.960092097003 2.126884931547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.137639940482 -2.153456830560 -0.852505474826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.689102127586 0.513293482071 -1.120471554090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.526598342539 -4.940568845753 0.446187478719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.534318814621 -3.493924914300 -1.557115052090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.459731418591 1.045038114924 -2.018680598527 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 O15 Shell 15 SP 6 bf 39 - 42 2.757715686431 2.242170581044 -1.046865925718 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 S16 Shell 16 SPD 6 bf 43 - 51 3.749110082104 -0.318547493386 -1.141001695327 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 O17 Shell 17 SP 6 bf 52 - 55 6.150995673197 -1.230708390045 -0.316588384906 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.125791570879 5.301029612382 1.066947464357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356843380230 -0.885950808705 3.381012530636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3158039000 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: "H:\TSLAB\exercise\3\DA EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778191490E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.03903 0.20251 0.00422 -0.35198 0.29781 2 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 3 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 4 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 5 2 C 1S 0.04703 0.38665 -0.09379 -0.29622 0.27742 6 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 7 1PY -0.01161 -0.05883 0.02785 -0.02852 0.20613 8 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 9 3 C 1S 0.06749 0.38694 -0.10601 -0.27091 -0.31983 10 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30795 14 1PX 0.01508 -0.09345 0.01913 0.07318 0.10422 15 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 16 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 17 5 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 18 6 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09021 19 7 C 1S 0.01235 0.31333 -0.14636 0.12574 0.39194 20 1PX 0.00714 0.03504 0.00819 -0.14048 0.02507 21 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 22 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 23 8 C 1S 0.02044 0.31353 -0.15230 0.15302 -0.36895 24 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04617 25 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 26 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 27 9 H 1S 0.03373 0.05443 -0.01882 -0.10068 -0.13833 28 10 C 1S 0.00815 0.29041 -0.16790 0.37551 -0.14889 29 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 30 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 31 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 32 11 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 33 1PX 0.00475 0.10053 -0.04688 0.03777 0.05233 34 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 35 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 39 15 O 1S 0.40301 0.17227 0.59208 0.15134 0.03338 40 1PX 0.10521 -0.01916 0.04834 0.06495 -0.01665 41 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 42 1PZ 0.01634 0.01603 -0.00723 -0.04665 0.01550 43 16 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 44 1PX 0.15322 -0.15558 -0.28715 0.00746 0.03910 45 1PY 0.12468 0.09538 0.32012 0.08975 0.01915 46 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 49 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 51 1D-2 -0.07479 0.00616 -0.00817 -0.01074 -0.00621 52 17 O 1S 0.47653 -0.24404 -0.49700 -0.03439 0.04954 53 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00092 -0.12346 0.14048 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.37824 0.26299 -0.15398 -0.11640 0.20961 2 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11432 3 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 4 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 5 2 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 6 1PX 0.14443 0.18321 0.10338 -0.08940 0.12489 7 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 8 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 9 3 C 1S -0.15307 -0.16656 0.20027 -0.16261 0.13015 10 1PX -0.14890 0.23833 -0.02315 0.05170 -0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10572 0.00151 0.00068 -0.07646 13 4 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 14 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11443 15 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 16 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 17 5 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 18 6 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 19 7 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 20 1PX 0.14321 -0.15736 0.06829 0.15534 -0.19428 21 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 22 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 23 8 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 24 1PX -0.17806 -0.11895 -0.02563 -0.16422 0.19339 25 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 26 1PZ -0.08747 -0.06514 -0.00814 -0.09061 0.09389 27 9 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 28 10 C 1S 0.30817 0.26574 0.10561 0.14540 -0.19176 29 1PX 0.08557 -0.18384 -0.14761 -0.00135 0.05210 30 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 31 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 32 11 C 1S -0.25337 0.30968 0.09791 -0.16777 0.18873 33 1PX -0.03509 -0.12680 -0.06212 0.05787 -0.07495 34 1PY -0.20858 -0.13697 -0.22855 -0.06903 0.10495 35 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 37 13 H 1S 0.15553 0.17755 0.05645 0.11268 -0.16631 38 14 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 39 15 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 40 1PX -0.03125 -0.04679 0.00922 0.08625 0.05599 41 1PY 0.03600 0.02006 -0.03589 -0.24659 -0.16209 42 1PZ 0.03223 0.06666 -0.02040 -0.03961 0.01664 43 16 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 44 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 45 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 46 1PZ -0.01788 0.06677 -0.02189 0.00017 -0.04347 47 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 48 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 50 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 51 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15646 54 1PY 0.00847 -0.01254 0.00732 0.05160 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 57 19 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.05903 -0.05715 -0.02329 0.05253 -0.03551 2 1PX 0.23428 0.18034 -0.20858 -0.08214 0.13002 3 1PY 0.11900 -0.26778 -0.27718 0.01641 0.03433 4 1PZ 0.09851 0.13156 -0.08000 0.24775 0.06104 5 2 C 1S -0.09592 -0.01551 0.21243 0.01719 0.06750 6 1PX -0.11850 0.18831 0.11581 -0.07688 -0.14034 7 1PY -0.14140 -0.20250 0.13188 0.00399 -0.14857 8 1PZ -0.05576 0.10835 0.04903 0.23940 0.02314 9 3 C 1S -0.10299 -0.02736 -0.21073 -0.00371 0.03513 10 1PX -0.15024 0.07587 -0.14925 -0.06066 -0.17246 11 1PY 0.07303 0.27014 0.03601 0.01854 0.08693 12 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 13 4 C 1S 0.07089 -0.06154 0.02578 0.06328 -0.01150 14 1PX 0.25878 0.06940 0.28163 -0.06733 0.09025 15 1PY -0.00765 0.30593 -0.17538 0.00298 -0.04046 16 1PZ 0.12399 0.06831 0.11834 0.26249 0.15585 17 5 H 1S -0.17838 0.10808 -0.25045 -0.03102 0.00009 18 6 H 1S 0.18783 0.15700 -0.12322 0.08733 0.08497 19 7 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 20 1PX -0.00478 -0.25132 0.03362 -0.08447 0.05737 21 1PY -0.27970 0.06209 -0.22375 -0.04683 0.00831 22 1PZ -0.00071 -0.12403 0.01627 0.08629 0.08611 23 8 C 1S -0.00752 0.07970 0.17719 0.00424 0.00149 24 1PX -0.12527 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-0.01229 44 1PX -0.01563 -0.05018 -0.02916 0.20607 0.31405 45 1PY -0.03578 0.00323 -0.01831 0.30812 -0.12391 46 1PZ 0.10652 0.12519 0.02459 -0.27356 0.02470 47 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 48 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 49 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 50 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04816 51 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 52 17 O 1S -0.03601 0.03204 0.02087 0.06370 -0.31547 53 1PX -0.04660 0.01050 0.00253 0.27863 -0.38454 54 1PY -0.00606 -0.00707 -0.03694 0.20122 0.17807 55 1PZ 0.05933 0.09076 0.04090 -0.17361 -0.19019 56 18 H 1S 0.06891 -0.22918 -0.17240 -0.00517 -0.01022 57 19 H 1S 0.18725 0.13681 0.10474 0.11335 0.08602 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02898 -0.02076 -0.01276 -0.02966 -0.03302 2 1PX 0.12104 -0.11884 -0.16007 -0.17490 0.02598 3 1PY 0.07114 -0.04013 -0.19328 0.42929 -0.11916 4 1PZ 0.10512 -0.05700 -0.09979 -0.26522 0.13858 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0.21434 0.00941 -0.10210 45 1PY 0.22067 -0.00730 0.14117 0.03336 -0.15834 46 1PZ 0.34473 0.01221 0.26333 0.04899 -0.03996 47 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 48 1D+1 0.00740 0.00589 0.02287 0.00838 -0.00145 49 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 50 1D+2 -0.04120 0.00034 0.02528 0.00631 -0.00606 51 1D-2 0.03919 0.00125 0.06339 0.01591 -0.05733 52 17 O 1S 0.08895 -0.02425 -0.14030 -0.00533 0.01100 53 1PX 0.13373 -0.03734 -0.13286 -0.00412 -0.10336 54 1PY 0.13582 0.01142 0.36543 0.06515 -0.26205 55 1PZ 0.40531 0.00891 0.15475 0.07318 -0.04533 56 18 H 1S 0.00424 -0.01015 -0.11658 0.35521 -0.13449 57 19 H 1S 0.08131 0.12169 -0.09429 0.22141 0.17231 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.01492 0.04254 0.02821 -0.02434 0.01000 2 1PX -0.19531 -0.17644 -0.12807 0.02840 0.08277 3 1PY 0.11365 -0.04571 0.02183 0.15769 -0.05380 4 1PZ 0.01100 -0.19486 0.22474 -0.05623 0.10285 5 2 C 1S 0.01851 -0.06403 0.00564 0.01660 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0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821418 Mulliken charges: 1 1 C -0.089152 2 C -0.142552 3 C 0.204511 4 C -0.543457 5 H 0.143322 6 H 0.147594 7 C -0.069776 8 C -0.259796 9 H 0.176692 10 C -0.055101 11 C -0.221142 12 H 0.160587 13 H 0.141273 14 H 0.154486 15 O -0.638805 16 S 1.198147 17 O -0.633179 18 H 0.147765 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206207 2 C -0.142552 3 C 0.204511 4 C -0.188182 7 C 0.073546 8 C -0.099209 10 C 0.086171 11 C -0.066655 15 O -0.638805 16 S 1.198147 17 O -0.633179 APT charges: 1 1 C 0.039371 2 C -0.430136 3 C 0.488918 4 C -0.885571 5 H 0.161256 6 H 0.129421 7 C 0.039182 8 C -0.407799 9 H 0.227721 10 C 0.118590 11 C -0.438988 12 H 0.183925 13 H 0.172898 14 H 0.201004 15 O -0.536322 16 S 1.399847 17 O -0.835895 18 H 0.185740 19 H 0.186819 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354532 2 C -0.430136 3 C 0.488918 4 C -0.471031 7 C 0.200438 8 C -0.223874 10 C 0.291488 11 C -0.237984 15 O -0.536322 16 S 1.399847 17 O -0.835895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373158039000D+02 E-N=-6.031484112068D+02 KE=-3.430470973333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168737 -0.903631 2 O -1.101675 -1.079843 3 O -1.080563 -0.893067 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777238 9 O -0.747676 -0.660446 10 O -0.716777 -0.679377 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609628 14 O -0.561410 -0.453684 15 O -0.544897 -0.420805 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518625 -0.427110 19 O -0.513118 -0.530803 20 O -0.496814 -0.469513 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332508 24 O -0.436215 -0.436623 25 O -0.427615 -0.277549 26 O -0.401412 -0.384030 27 O -0.380390 -0.366195 28 O -0.343876 -0.288709 29 O -0.312836 -0.335548 30 V -0.038823 -0.289052 31 V -0.013121 -0.177993 32 V 0.022819 -0.163612 33 V 0.030636 -0.238925 34 V 0.040733 -0.195667 35 V 0.088663 -0.205865 36 V 0.100918 -0.068892 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179585 -0.216212 42 V 0.185503 -0.207823 43 V 0.189862 -0.214367 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209842 -0.244576 47 V 0.210876 -0.255892 48 V 0.212361 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294513 -0.095717 56 V 0.299857 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430470973333D+01 Exact polarizability: 159.970 -11.122 117.256 17.455 0.061 47.190 Approx polarizability: 127.262 -14.940 106.598 18.812 -1.835 37.927 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 --- -351.6632 -1.4727 -0.4154 -0.2262 0.2039 0.5182 Low frequencies --- 1.3140 66.1109 96.0069 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2678167 37.4142932 41.2757042 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 -- -351.6632 66.1109 96.0069 Red. masses -- 7.2549 7.5119 5.8483 Frc consts -- 0.5286 0.0193 0.0318 IR Inten -- 33.3579 3.0368 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 2 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 3 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 4 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 5 1 0.05 -0.01 0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 6 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 7 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 8 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 9 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.06 0.07 0.18 10 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 11 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 12 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 14 1 0.00 0.03 0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 15 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 16 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 17 8 -0.02 0.05 0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 18 1 0.39 -0.14 -0.47 -0.01 0.03 0.07 0.01 0.05 0.02 19 1 -0.04 -0.06 0.07 0.03 0.11 0.08 0.01 0.09 0.17 4 5 6 A A A Frequencies -- 107.7768 158.3462 218.2947 Red. masses -- 4.9993 13.1324 5.5488 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9401 6.9541 38.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 2 6 -0.06 0.06 -0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 3 6 0.03 0.08 -0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 4 6 0.03 0.14 -0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 5 1 -0.29 -0.02 0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 6 1 -0.06 0.16 -0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 7 6 -0.17 -0.01 0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 8 6 0.13 0.02 -0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 9 1 0.07 0.15 0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 10 6 0.04 -0.05 -0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 11 6 -0.14 -0.07 0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 12 1 0.27 0.04 -0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 0.11 -0.09 -0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.24 -0.12 0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 15 8 0.16 0.04 0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 16 0.03 -0.01 0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 17 8 -0.03 -0.25 -0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 18 1 -0.11 0.09 -0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 19 1 -0.06 0.17 0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2827 291.8120 303.9985 Red. masses -- 3.7027 10.5480 10.8890 Frc consts -- 0.1249 0.5292 0.5929 IR Inten -- 8.2929 42.1457 109.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 2 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 5 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 6 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 7 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 8 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 9 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 11 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 12 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0481 419.6478 436.5582 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6093 4.4544 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 2 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 5 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 6 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 7 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 8 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 9 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 10 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 11 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 14 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2671 489.3963 558.2149 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6061 0.5121 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.07 0.20 0.04 -0.12 -0.08 -0.09 2 6 -0.10 -0.03 0.19 0.15 0.07 0.10 -0.16 -0.02 -0.06 3 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 -0.15 -0.05 -0.05 4 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 -0.15 0.00 -0.09 5 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 -0.01 0.33 -0.05 6 1 -0.07 0.08 0.05 0.15 0.41 0.00 -0.14 -0.10 -0.08 7 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 -0.03 0.35 -0.02 8 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 0.12 -0.33 0.05 9 1 0.14 0.05 -0.26 0.03 0.20 0.05 -0.13 0.00 -0.11 10 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 0.25 0.04 0.13 11 6 -0.07 0.01 0.08 0.17 -0.08 0.11 0.24 0.08 0.12 12 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 0.10 0.22 0.05 14 1 -0.08 0.03 0.12 0.18 0.08 0.14 0.18 -0.17 0.07 15 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 16 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 -0.07 -0.09 -0.12 19 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 -0.15 0.01 -0.10 16 17 18 A A A Frequencies -- 707.5520 712.6874 747.4949 Red. masses -- 1.4215 1.7271 1.1258 Frc consts -- 0.4193 0.5169 0.3706 IR Inten -- 21.3576 0.7073 7.5446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 2 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 5 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 6 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 7 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 8 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 9 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 10 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 11 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 14 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7901 822.3782 855.4562 Red. masses -- 1.2854 5.2314 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7085 5.3819 28.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 2 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 5 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 6 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 7 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 8 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 9 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 10 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 11 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3552 897.8433 945.4776 Red. masses -- 4.4528 1.6009 1.5382 Frc consts -- 2.0938 0.7603 0.8102 IR Inten -- 84.2937 16.3613 6.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 2 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 3 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 4 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 5 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 6 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 7 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 8 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 9 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 10 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 11 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 18 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6367 962.5814 985.6935 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0107 1.4700 3.7758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 2 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 5 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 6 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 7 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 8 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 9 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 10 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 11 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 12 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 13 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 14 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 15 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5406 1058.0241 1106.3702 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5123 19.8661 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 5 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 6 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 7 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 8 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 9 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 11 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 14 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5328 1194.4459 Red. masses -- 1.3700 11.5486 1.0587 Frc consts -- 1.0992 9.4507 0.8900 IR Inten -- 11.9864 266.7575 1.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 2 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 5 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 6 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 7 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 8 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 14 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4438 1301.9225 1322.5825 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0051 27.1081 23.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 2 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 5 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 6 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 7 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 8 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 9 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 10 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 11 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6748 1382.1735 1448.0937 Red. masses -- 1.9049 1.9546 6.5209 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2006 14.5365 16.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 2 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 5 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 6 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 7 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 8 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 9 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 10 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 11 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 12 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 13 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 14 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6979 1651.0726 1658.7940 Red. masses -- 8.3352 9.6259 9.8552 Frc consts -- 12.1467 15.4605 15.9772 IR Inten -- 140.3521 98.4795 18.0662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 -0.08 -0.08 -0.03 2 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 0.06 0.09 0.02 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 0.21 -0.05 0.09 4 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 -0.18 0.06 -0.08 5 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 0.01 0.18 0.00 6 1 -0.22 0.06 0.05 0.19 -0.07 0.08 -0.06 0.02 -0.03 7 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 0.25 0.26 0.13 8 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 0.32 -0.13 0.16 9 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 0.09 0.03 10 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 -0.35 0.24 -0.17 11 6 0.07 0.07 0.03 0.10 0.12 0.05 -0.20 -0.37 -0.10 12 1 0.21 0.11 0.09 0.11 0.02 0.05 0.09 -0.16 0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 -0.19 -0.03 -0.10 14 1 0.07 0.08 0.03 0.06 -0.09 0.03 -0.17 -0.10 -0.09 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 -0.05 0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 -0.10 -0.07 -0.04 43 44 45 A A A Frequencies -- 1734.2693 2707.7571 2709.9248 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6865 34.7814 63.6461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 2 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 5 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 7 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 10 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8973 2746.8367 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5723 50.1977 71.8288 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 6 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 9 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 10 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 11 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2229 2765.5644 2776.0031 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1420 209.4946 111.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 5 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 6 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 10 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 11 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 12 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.287742612.327453048.84148 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01133 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.07 227.82 314.08 (Kelvin) 344.27 419.85 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.34 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.76 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856702D-44 -44.067170 -101.468409 Total V=0 0.399969D+17 16.602026 38.227578 Vib (Bot) 0.104574D-57 -57.980578 -133.505214 Vib (Bot) 1 0.312125D+01 0.494329 1.138234 Vib (Bot) 2 0.213925D+01 0.330262 0.760457 Vib (Bot) 3 0.190122D+01 0.279033 0.642496 Vib (Bot) 4 0.127738D+01 0.106319 0.244809 Vib (Bot) 5 0.906777D+00 -0.042499 -0.097858 Vib (Bot) 6 0.819720D+00 -0.086334 -0.198792 Vib (Bot) 7 0.654682D+00 -0.183970 -0.423606 Vib (Bot) 8 0.624170D+00 -0.204697 -0.471333 Vib (Bot) 9 0.530768D+00 -0.275095 -0.633430 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397069D+00 -0.401134 -0.923645 Vib (Bot) 12 0.383094D+00 -0.416695 -0.959476 Vib (Bot) 13 0.338975D+00 -0.469832 -1.081828 Vib (Bot) 14 0.278912D+00 -0.554534 -1.276861 Vib (V=0) 0.488223D+03 2.688619 6.190773 Vib (V=0) 1 0.366105D+01 0.563605 1.297749 Vib (V=0) 2 0.269691D+01 0.430866 0.992106 Vib (V=0) 3 0.246587D+01 0.391970 0.902544 Vib (V=0) 4 0.187175D+01 0.272248 0.626873 Vib (V=0) 5 0.153549D+01 0.186248 0.428851 Vib (V=0) 6 0.146018D+01 0.164406 0.378558 Vib (V=0) 7 0.132378D+01 0.121815 0.280489 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122919D+01 0.089618 0.206354 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056328 0.129699 Vib (V=0) 12 0.112989D+01 0.053036 0.122120 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956959D+06 5.980894 13.771516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010692 0.000000372 -0.000008698 2 6 -0.000005410 -0.000005186 0.000000215 3 6 -0.000001456 0.000001581 -0.000001782 4 6 0.000003448 0.000002172 -0.000000797 5 1 -0.000000048 -0.000000042 0.000000000 6 1 -0.000000889 -0.000000157 0.000002005 7 6 0.000001686 0.000000510 0.000001608 8 6 0.000000902 0.000000145 0.000000552 9 1 0.000000229 0.000000757 -0.000000569 10 6 -0.000000694 0.000001039 -0.000000298 11 6 -0.000000391 -0.000001547 -0.000000373 12 1 0.000000002 0.000000028 -0.000000074 13 1 0.000000024 0.000000001 0.000000003 14 1 0.000000053 0.000000005 -0.000000001 15 8 -0.000004395 0.000006784 0.000004082 16 16 -0.000001402 -0.000006902 0.000002988 17 8 -0.000000463 -0.000000060 0.000000287 18 1 -0.000001719 0.000001017 0.000001768 19 1 -0.000000170 -0.000000517 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010692 RMS 0.000002770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015661 RMS 0.000003178 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 --- -0.04916 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24759 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96922 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D1 R18 1 0.74603 -0.32286 -0.27505 0.21023 -0.16783 D2 A29 R7 R5 R1 1 0.16633 0.15393 -0.12893 0.11368 -0.11286 Angle between quadratic step and forces= 96.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92585 -0.00001 0.00000 0.00018 0.00018 3.92602 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75783 0.00000 0.00000 0.00001 0.00001 2.75785 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R10 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R13 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74754 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A2 1.67303 -0.00001 0.00000 0.00001 0.00001 1.67305 A3 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A4 1.43296 0.00000 0.00000 -0.00008 -0.00008 1.43289 A5 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A6 1.72895 0.00001 0.00000 0.00007 0.00007 1.72903 A7 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A10 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A11 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A12 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A14 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A15 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A18 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A19 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A21 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A26 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A27 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 A29 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 D1 -0.39434 0.00000 0.00000 0.00006 0.00006 -0.39428 D2 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D3 1.07891 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D4 -1.92639 -0.00001 0.00000 -0.00004 -0.00004 -1.92643 D5 2.90373 0.00000 0.00000 0.00007 0.00007 2.90380 D6 -0.10157 0.00000 0.00000 0.00006 0.00006 -0.10151 D7 -0.98855 0.00000 0.00000 0.00010 0.00010 -0.98845 D8 1.16871 0.00000 0.00000 0.00009 0.00009 1.16881 D9 3.13253 0.00000 0.00000 0.00007 0.00007 3.13261 D10 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00415 D11 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D12 3.00421 0.00000 0.00000 0.00005 0.00005 3.00427 D13 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D14 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D15 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03852 D16 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D17 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D18 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D19 0.49634 0.00000 0.00000 -0.00012 -0.00012 0.49622 D20 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D21 -2.77216 0.00000 0.00000 -0.00010 -0.00010 -2.77225 D22 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D23 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D24 -3.02979 0.00000 0.00000 -0.00004 -0.00004 -3.02983 D25 0.13134 0.00000 0.00000 -0.00004 -0.00004 0.13130 D26 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D27 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D28 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D29 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D30 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D31 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D32 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D33 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D34 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D35 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D36 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D37 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D38 -1.82033 0.00000 0.00000 -0.00008 -0.00008 -1.82042 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy= 6.136918D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0775 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0098 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.8577 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.1096 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.1028 -DE/DX = 0.0 ! ! A5 A(6,1,18) 113.3442 -DE/DX = 0.0 ! ! A6 A(15,1,18) 99.0617 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9029 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4923 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1583 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6114 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5122 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4944 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.832 -DE/DX = 0.0 ! ! A14 A(3,4,19) 122.9926 -DE/DX = 0.0 ! ! A15 A(9,4,19) 111.6103 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9991 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6885 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6094 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0023 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3786 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8244 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5296 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.646 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.183 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8776 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9393 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9396 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.5938 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.215 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8172 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.374 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.3716 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -5.8196 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -56.6398 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 66.9624 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) 179.4809 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.2403 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -173.1769 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 172.1287 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8079 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -6.5444 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.0952 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.946 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.6936 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -174.6539 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 28.4384 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.9253 -DE/DX = 0.0 ! ! D21 D(8,3,4,19) -158.8329 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.5747 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.4556 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.5941 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 7.525 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1708 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.945 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.4962 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.388 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1534 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.8967 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.9855 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.0646 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.278 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.6107 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.7703 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3411 -DE/DX = 0.0 ! ! 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00000345,-0.00000217,0.00000080,0.00000005,0.00000004,0.,0.00000089,0. 00000016,-0.00000200,-0.00000169,-0.00000051,-0.00000161,-0.00000090,- 0.00000014,-0.00000055,-0.00000023,-0.00000076,0.00000057,0.00000069,- 0.00000104,0.00000030,0.00000039,0.00000155,0.00000037,0.,-0.00000003, 0.00000007,-0.00000002,0.,0.,-0.00000005,0.,0.,0.00000440,-0.00000678, -0.00000408,0.00000140,0.00000690,-0.00000299,0.00000046,0.00000006,-0 .00000029,0.00000172,-0.00000102,-0.00000177,0.00000017,0.00000052,0.0 0000091|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:54:56 2018.