Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition s tate opt non frozen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52307 -2.04318 0.53863 H -0.47382 -3.12716 0.53721 C -1.0303 -1.34666 -0.53401 C -1.43147 0.07579 -0.38921 C -0.7425 0.83144 0.69036 C 0.2155 0.05435 1.5046 C 0.12564 -1.31299 1.57914 H 0.64422 -1.86826 2.36112 C -0.97699 2.12775 0.94618 H -0.4764 2.67856 1.72898 H -1.67783 2.73072 0.38802 C -2.37202 0.60362 -1.18561 H -2.71526 1.62576 -1.10803 H -2.86409 0.05069 -1.97275 H -1.34927 -1.85902 -1.44319 H 0.79591 0.61864 2.23569 S 1.62916 0.03585 -0.4441 O 0.76094 -0.80853 -1.24245 O 2.04671 1.388 -0.5728 Add virtual bond connecting atoms O18 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3759 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4271 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.485 calculate D2E/DX2 analytically ! ! R5 R(3,15) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(3,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.478 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.342 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3723 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.081 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4506 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4283 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.436 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.4882 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.563 calculate D2E/DX2 analytically ! ! A5 A(1,3,15) 121.3056 calculate D2E/DX2 analytically ! ! A6 A(1,3,18) 94.714 calculate D2E/DX2 analytically ! ! A7 A(4,3,15) 116.8729 calculate D2E/DX2 analytically ! ! A8 A(4,3,18) 91.075 calculate D2E/DX2 analytically ! ! A9 A(15,3,18) 95.3359 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6193 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.5775 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 123.7958 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.6636 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 123.2522 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.0716 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.7521 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 116.2399 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 120.9237 calculate D2E/DX2 analytically ! ! A19 A(1,7,6) 119.9977 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 118.5909 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 121.0138 calculate D2E/DX2 analytically ! ! A22 A(5,9,10) 123.3504 calculate D2E/DX2 analytically ! ! A23 A(5,9,11) 123.6561 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 112.9918 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 123.5303 calculate D2E/DX2 analytically ! ! A26 A(4,12,14) 123.4192 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0504 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.8384 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.8506 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.4017 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,15) -3.3827 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,18) -102.5523 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -25.8761 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,15) 167.3395 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,18) 68.1699 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) 171.8336 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -1.0037 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 0.9221 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -171.9152 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 25.7314 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -153.3158 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -166.9177 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,12) 14.0351 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -70.3845 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,12) 110.5684 calculate D2E/DX2 analytically ! ! D17 D(1,3,18,17) -62.7368 calculate D2E/DX2 analytically ! ! D18 D(4,3,18,17) 58.0502 calculate D2E/DX2 analytically ! ! D19 D(15,3,18,17) 175.1674 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -2.0002 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) 179.2802 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 177.0127 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,9) -1.7069 calculate D2E/DX2 analytically ! ! D24 D(3,4,12,13) 178.6398 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,14) -1.46 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,13) -0.3263 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,14) 179.5738 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -21.905 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,16) 174.3623 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,7) 156.8449 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,16) -6.8878 calculate D2E/DX2 analytically ! ! D32 D(4,5,9,10) -179.9067 calculate D2E/DX2 analytically ! ! D33 D(4,5,9,11) -0.4202 calculate D2E/DX2 analytically ! ! D34 D(6,5,9,10) 1.4407 calculate D2E/DX2 analytically ! ! D35 D(6,5,9,11) -179.0727 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,1) 23.4262 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -163.9131 calculate D2E/DX2 analytically ! ! D38 D(16,6,7,1) -173.6046 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,8) -0.9439 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -109.5527 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523071 -2.043176 0.538634 2 1 0 -0.473821 -3.127157 0.537211 3 6 0 -1.030304 -1.346656 -0.534012 4 6 0 -1.431473 0.075785 -0.389205 5 6 0 -0.742500 0.831436 0.690361 6 6 0 0.215503 0.054350 1.504602 7 6 0 0.125642 -1.312989 1.579136 8 1 0 0.644222 -1.868259 2.361124 9 6 0 -0.976987 2.127751 0.946178 10 1 0 -0.476398 2.678563 1.728984 11 1 0 -1.677830 2.730717 0.388015 12 6 0 -2.372015 0.603619 -1.185609 13 1 0 -2.715264 1.625756 -1.108032 14 1 0 -2.864092 0.050686 -1.972747 15 1 0 -1.349268 -1.859018 -1.443191 16 1 0 0.795910 0.618643 2.235693 17 16 0 1.629163 0.035848 -0.444102 18 8 0 0.760935 -0.808528 -1.242446 19 8 0 2.046710 1.388001 -0.572796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085100 0.000000 3 C 1.375862 2.151134 0.000000 4 C 2.485171 3.469032 1.485006 0.000000 5 C 2.886965 3.970655 2.515155 1.486995 0.000000 6 C 2.424500 3.396027 2.769621 2.509879 1.478046 7 C 1.427111 2.176274 2.408888 2.868391 2.478336 8 H 2.171322 2.482237 3.384955 3.956277 3.464506 9 C 4.215301 5.294760 3.776944 2.490054 1.341961 10 H 4.869695 5.926779 4.650844 3.489032 2.135750 11 H 4.913879 5.982189 4.230177 2.777306 2.138580 12 C 3.660209 4.526581 2.455268 1.340704 2.495292 13 H 4.580205 5.506457 3.464653 2.137111 2.785132 14 H 4.021402 4.702337 2.717591 2.135564 3.493260 15 H 2.155028 2.509298 1.091265 2.204792 3.486941 16 H 3.421257 4.304425 3.855998 3.485114 2.190899 17 S 3.149638 3.923024 2.998694 3.061389 2.746771 18 O 2.518983 3.172986 1.999999 2.513301 2.947124 19 O 4.428547 5.288841 4.116779 3.722012 3.112077 6 7 8 9 10 6 C 0.000000 7 C 1.372314 0.000000 8 H 2.147989 1.090301 0.000000 9 C 2.456188 3.668122 4.538556 0.000000 10 H 2.723154 4.039479 4.725355 1.080171 0.000000 11 H 3.463296 4.585067 5.516853 1.079951 1.801210 12 C 3.772821 4.189927 5.271355 2.968770 4.048902 13 H 4.229015 4.891609 5.960648 2.737405 3.764251 14 H 4.644984 4.838801 5.896868 4.049134 5.129292 15 H 3.846943 3.407047 4.294985 4.662832 5.604841 16 H 1.090776 2.147447 2.494679 2.661469 2.473619 17 S 2.407535 2.858921 3.530584 3.619524 4.017416 18 O 2.930585 2.935882 3.757974 4.053663 4.745545 19 O 3.073683 3.951792 4.601966 3.463705 3.651002 11 12 13 14 15 11 H 0.000000 12 C 2.735458 0.000000 13 H 2.129640 1.081019 0.000000 14 H 3.763374 1.080491 1.802977 0.000000 15 H 4.952468 2.678981 3.757915 2.494412 0.000000 16 H 3.740877 4.662755 4.952082 5.606171 4.926944 17 S 4.346371 4.108725 4.673613 4.746190 3.668753 18 O 4.596981 3.436970 4.245912 3.796368 2.365752 19 O 4.074094 4.529451 4.797854 5.278660 4.778429 16 17 18 19 16 H 0.000000 17 S 2.866228 0.000000 18 O 3.759720 1.450567 0.000000 19 O 3.169231 1.420995 2.631803 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 -0.523070 -2.043176 0.538634 2 1 0 -0.473820 -3.127157 0.537211 3 6 0 -1.030304 -1.346656 -0.534012 4 6 0 -1.431473 0.075785 -0.389205 5 6 0 -0.742500 0.831436 0.690361 6 6 0 0.215503 0.054350 1.504602 7 6 0 0.125642 -1.312989 1.579136 8 1 0 0.644223 -1.868259 2.361124 9 6 0 -0.976988 2.127751 0.946178 10 1 0 -0.476399 2.678563 1.728984 11 1 0 -1.677831 2.730717 0.388015 12 6 0 -2.372015 0.603618 -1.185609 13 1 0 -2.715264 1.625755 -1.108032 14 1 0 -2.864092 0.050685 -1.972747 15 1 0 -1.349267 -1.859018 -1.443191 16 1 0 0.795910 0.618643 2.235693 17 16 0 1.629163 0.035848 -0.444102 18 8 0 0.760935 -0.808528 -1.242446 19 8 0 2.046710 1.388001 -0.572796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935085 1.0822862 0.9254015 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.988459880372 -3.861043399990 1.017870767335 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 H2 Shell 2 S 6 bf 5 - 5 -0.895390341366 -5.909470599300 1.015181687048 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 C3 Shell 3 SP 6 bf 6 - 9 -1.946991674537 -2.544811600497 -1.009136410200 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 10 - 13 -2.705091909039 0.143212134669 -0.735490838076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -1.403121993435 1.571185911644 1.304593244299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 0.407241688816 0.102706655663 2.843285740466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 0.237429673501 -2.481189628835 2.984134588055 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 H8 Shell 8 S 6 bf 26 - 26 1.217404121429 -3.530497606542 4.461877747258 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 C9 Shell 9 SP 6 bf 27 - 30 -1.846238835342 4.020866129603 1.788017314436 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 H10 Shell 10 S 6 bf 31 - 31 -0.900262987976 5.061750203664 3.267306269615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -3.170640460615 5.160306396340 0.733242106926 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 C12 Shell 12 SP 6 bf 33 - 36 -4.482458962115 1.140673381064 -2.240476289210 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 H13 Shell 13 S 6 bf 37 - 37 -5.131106064398 3.072232214488 -2.093877004999 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 -5.412349459606 0.095781202013 -3.727951537998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.549746031710 -3.513035616454 -2.727235725971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.504051690103 1.169066166524 4.224847508684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.078671942826 0.067743629983 -0.839231133593 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.437959212404 -1.527896185275 -2.347882653425 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.867720763105 2.622942692727 -1.082427548538 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6173357260 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) = 0.817840629139E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.82D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.33D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.37D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=4.34D-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 -- -1.17252 -1.10838 -1.07922 -1.01394 -0.99026 Alpha occ. eigenvalues -- -0.90032 -0.84470 -0.77020 -0.74378 -0.71712 Alpha occ. eigenvalues -- -0.63205 -0.60618 -0.59835 -0.58300 -0.54468 Alpha occ. eigenvalues -- -0.53893 -0.52579 -0.52176 -0.50937 -0.48971 Alpha occ. eigenvalues -- -0.47367 -0.45270 -0.44183 -0.43364 -0.42682 Alpha occ. eigenvalues -- -0.40159 -0.37252 -0.34758 -0.31077 Alpha virt. eigenvalues -- -0.03017 -0.01374 0.02215 0.03003 0.04397 Alpha virt. eigenvalues -- 0.08702 0.10556 0.13678 0.13902 0.15292 Alpha virt. eigenvalues -- 0.16633 0.17868 0.19114 0.19726 0.20825 Alpha virt. eigenvalues -- 0.21266 0.21373 0.21610 0.22017 0.22418 Alpha virt. eigenvalues -- 0.22736 0.22825 0.23830 0.28602 0.29547 Alpha virt. eigenvalues -- 0.30023 0.30826 0.33670 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17252 -1.10838 -1.07922 -1.01394 -0.99026 1 1 C 1S 0.06246 -0.25661 -0.19485 0.33795 0.18976 2 1PX 0.00932 -0.01034 0.00813 0.04751 -0.06422 3 1PY 0.03562 -0.10283 -0.07486 0.06002 0.02013 4 1PZ -0.00329 0.01685 -0.00074 0.04867 -0.11728 5 2 H 1S 0.01453 -0.07356 -0.05620 0.12688 0.07626 6 3 C 1S 0.06678 -0.27339 -0.20969 0.08664 0.38339 7 1PX 0.02279 -0.03911 0.01681 0.07984 -0.03475 8 1PY 0.02480 -0.04463 -0.03621 -0.12260 0.02152 9 1PZ 0.02197 -0.07171 -0.06526 0.10262 0.00234 10 4 C 1S 0.07857 -0.26594 -0.27398 -0.33448 0.27608 11 1PX 0.03310 -0.04412 -0.01155 0.08682 -0.09058 12 1PY -0.00453 0.03403 0.00040 -0.14400 -0.12513 13 1PZ 0.01559 -0.03305 -0.03545 0.04859 -0.14666 14 5 C 1S 0.10295 -0.24156 -0.28590 -0.27940 -0.33821 15 1PX 0.02820 -0.00263 0.00566 0.10031 -0.08134 16 1PY -0.02636 0.06589 0.03081 -0.12970 -0.11761 17 1PZ -0.01110 0.01587 0.00648 0.07498 -0.14026 18 6 C 1S 0.11220 -0.23641 -0.23522 0.16396 -0.34632 19 1PX 0.00020 0.05546 0.05705 0.03402 0.03715 20 1PY -0.00850 0.06131 0.02294 -0.17881 -0.05521 21 1PZ -0.04705 0.05193 0.03708 0.03101 0.00371 22 7 C 1S 0.08006 -0.25755 -0.21178 0.39121 -0.12409 23 1PX -0.00118 0.03276 0.03366 -0.01870 -0.03770 24 1PY 0.02930 -0.04757 -0.04853 -0.00102 -0.12319 25 1PZ -0.03067 0.07727 0.04648 -0.06133 -0.05222 26 8 H 1S 0.02106 -0.07556 -0.06414 0.15286 -0.05332 27 9 C 1S 0.03578 -0.09540 -0.15353 -0.30286 -0.34566 28 1PX 0.01009 -0.00736 -0.01114 0.00875 -0.04972 29 1PY -0.02455 0.06078 0.07880 0.09009 0.10723 30 1PZ -0.00647 0.01334 0.01718 0.04869 -0.01355 31 10 H 1S 0.01253 -0.02968 -0.05201 -0.09941 -0.15085 32 11 H 1S 0.01047 -0.03333 -0.05582 -0.13768 -0.10892 33 12 C 1S 0.02205 -0.11318 -0.14802 -0.35948 0.28277 34 1PX 0.01507 -0.04943 -0.05241 -0.08259 0.05634 35 1PY -0.00526 0.02903 0.02655 0.01680 -0.08493 36 1PZ 0.01020 -0.04128 -0.05080 -0.07942 0.02634 37 13 H 1S 0.00755 -0.03760 -0.05494 -0.15475 0.07946 38 14 H 1S 0.00613 -0.03813 -0.04908 -0.12520 0.13167 39 15 H 1S 0.01579 -0.08525 -0.06587 0.01196 0.17529 40 16 H 1S 0.03749 -0.06515 -0.08047 0.04666 -0.16346 41 17 S 1S 0.62052 0.06374 0.10080 0.00388 -0.01072 42 1PX -0.08541 0.18947 -0.14680 0.01900 0.02803 43 1PY 0.13105 0.29362 -0.26254 0.01724 0.02521 44 1PZ -0.14001 0.02131 -0.15560 0.04410 -0.03555 45 1D 0 -0.03942 -0.02396 0.01342 -0.00219 -0.00830 46 1D+1 0.02717 -0.01745 0.03805 -0.00763 0.00165 47 1D-1 0.02330 -0.02348 0.03945 -0.00708 -0.00484 48 1D+2 -0.04861 -0.04236 0.02053 -0.00384 -0.00582 49 1D-2 0.07294 0.00705 0.02035 0.00000 0.00579 50 18 O 1S 0.39827 -0.34986 0.52981 -0.07402 0.02011 51 1PX 0.11922 -0.01103 0.13685 -0.02068 -0.05008 52 1PY 0.15808 -0.03176 0.09966 -0.02988 -0.01622 53 1PZ 0.12218 -0.09317 0.07994 0.01072 0.00280 54 19 O 1S 0.46629 0.46405 -0.31281 0.04341 0.07918 55 1PX -0.09786 -0.03371 0.01733 0.00088 0.00272 56 1PY -0.24671 -0.15383 0.07080 -0.01094 -0.01692 57 1PZ 0.00508 0.01682 -0.03295 0.00813 -0.00943 6 7 8 9 10 O O O O O Eigenvalues -- -0.90032 -0.84470 -0.77020 -0.74378 -0.71712 1 1 C 1S -0.26613 0.31023 -0.09974 0.10851 -0.23692 2 1PX 0.09472 0.09997 -0.08515 -0.04604 0.02548 3 1PY 0.01949 -0.08949 -0.00409 -0.04967 0.13088 4 1PZ 0.19006 0.16298 -0.19063 -0.07278 0.06743 5 2 H 1S -0.12861 0.19356 -0.04509 0.07726 -0.18778 6 3 C 1S -0.32220 -0.18841 0.26081 0.01530 0.13907 7 1PX -0.05794 0.04651 -0.04197 -0.02221 -0.11540 8 1PY 0.13822 -0.14378 -0.12484 -0.10986 0.21462 9 1PZ -0.06898 0.06057 -0.15962 0.07056 -0.11061 10 4 C 1S 0.12545 -0.15422 -0.23022 -0.09342 0.18761 11 1PX -0.14422 -0.16305 -0.11818 -0.04265 0.03486 12 1PY 0.10948 0.15464 -0.17717 0.01331 -0.18169 13 1PZ -0.11552 -0.09449 -0.21891 -0.02519 -0.05740 14 5 C 1S -0.14250 -0.13923 -0.22125 -0.01418 -0.20159 15 1PX 0.03086 -0.10978 0.15507 0.08444 -0.12357 16 1PY -0.16768 0.25150 0.13484 0.00502 0.08024 17 1PZ -0.02113 -0.00263 0.23002 0.04374 -0.11308 18 6 C 1S 0.27066 -0.24168 0.27588 0.04041 -0.13558 19 1PX 0.05788 0.04510 0.12450 0.04793 0.10516 20 1PY -0.16434 -0.11796 0.05632 0.10085 -0.23529 21 1PZ 0.06882 0.06538 0.16240 -0.06384 0.08368 22 7 C 1S 0.28909 0.27597 -0.06481 -0.13912 0.20724 23 1PX 0.08254 -0.01696 0.08385 -0.01232 0.10894 24 1PY 0.14144 -0.24078 0.19040 0.00591 0.01016 25 1PZ 0.10075 -0.01963 0.09409 -0.07809 0.13324 26 8 H 1S 0.15105 0.18303 -0.02343 -0.10307 0.18305 27 9 C 1S -0.32173 0.31973 0.18248 -0.02689 0.24374 28 1PX -0.01562 -0.05014 0.05030 0.03003 -0.07416 29 1PY 0.03464 0.07894 0.13399 -0.00024 0.20984 30 1PZ -0.00076 -0.01883 0.11046 0.01575 -0.00243 31 10 H 1S -0.14210 0.14949 0.18613 0.00139 0.16065 32 11 H 1S -0.12575 0.20298 0.08414 -0.02495 0.20567 33 12 C 1S 0.37114 0.26650 0.17322 0.10519 -0.22900 34 1PX 0.01889 -0.05709 -0.11092 -0.06246 0.14488 35 1PY -0.01369 0.07572 -0.04006 0.02695 -0.13637 36 1PZ 0.01403 -0.02442 -0.14331 -0.05074 0.09151 37 13 H 1S 0.15548 0.18001 0.08072 0.07316 -0.19906 38 14 H 1S 0.16381 0.12610 0.18433 0.08053 -0.14949 39 15 H 1S -0.13864 -0.07975 0.24240 0.00341 0.07690 40 16 H 1S 0.11581 -0.10276 0.24709 0.04068 -0.06777 41 17 S 1S 0.03648 -0.00674 -0.05735 0.48755 0.16963 42 1PX -0.00640 0.04217 0.00353 0.00099 0.01906 43 1PY -0.01815 -0.02096 0.01017 -0.05136 -0.01432 44 1PZ 0.02507 -0.05560 0.03558 0.06461 -0.00200 45 1D 0 0.00696 -0.00061 0.00003 0.00734 0.00063 46 1D+1 -0.00050 0.00675 -0.00340 -0.00363 0.00181 47 1D-1 0.00227 0.00518 -0.00197 0.00309 -0.00530 48 1D+2 0.00241 -0.00880 -0.00231 0.00826 0.00405 49 1D-2 -0.00155 0.00746 0.00038 -0.00972 -0.00013 50 18 O 1S -0.03970 0.03811 0.11190 -0.47523 -0.16214 51 1PX 0.05212 0.07235 -0.07672 0.18928 0.02693 52 1PY 0.03086 -0.00550 -0.06322 0.14744 0.07369 53 1PZ -0.00687 -0.02009 -0.02588 0.16724 0.05281 54 19 O 1S -0.04385 0.03148 0.06288 -0.47657 -0.15766 55 1PX 0.00061 0.01511 0.00832 -0.07559 -0.01909 56 1PY -0.00327 -0.00441 0.02666 -0.23365 -0.09854 57 1PZ 0.00587 -0.01582 0.01424 0.04125 0.00067 11 12 13 14 15 O O O O O Eigenvalues -- -0.63205 -0.60618 -0.59835 -0.58300 -0.54468 1 1 C 1S -0.04558 -0.03157 0.18694 -0.02595 -0.01932 2 1PX -0.00391 -0.09534 -0.07402 -0.21324 -0.04634 3 1PY 0.37003 -0.04632 -0.13615 0.11144 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1.09094 29 1PY 1.03444 30 1PZ 1.10366 31 10 H 1S 0.83959 32 11 H 1S 0.84069 33 12 C 1S 1.12350 34 1PX 1.03096 35 1PY 1.12529 36 1PZ 1.05092 37 13 H 1S 0.84007 38 14 H 1S 0.84272 39 15 H 1S 0.85472 40 16 H 1S 0.83476 41 17 S 1S 1.88859 42 1PX 0.79338 43 1PY 0.79932 44 1PZ 0.86804 45 1D 0 0.06729 46 1D+1 0.04027 47 1D-1 0.09298 48 1D+2 0.10868 49 1D-2 0.17918 50 18 O 1S 1.88537 51 1PX 1.51748 52 1PY 1.55818 53 1PZ 1.64358 54 19 O 1S 1.87360 55 1PX 1.57027 56 1PY 1.47770 57 1PZ 1.68087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836868 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.928961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.943868 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308656 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.028630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861929 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.351688 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839595 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840693 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.330667 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840069 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842724 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854724 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834755 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837715 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.604610 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.602441 Mulliken charges: 1 1 C -0.309482 2 H 0.163132 3 C 0.071039 4 C -0.001924 5 C 0.056132 6 C -0.308656 7 C -0.028630 8 H 0.138071 9 C -0.351688 10 H 0.160405 11 H 0.159307 12 C -0.330667 13 H 0.159931 14 H 0.157276 15 H 0.145276 16 H 0.165245 17 S 1.162285 18 O -0.604610 19 O -0.602441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146350 3 C 0.216315 4 C -0.001924 5 C 0.056132 6 C -0.143411 7 C 0.109441 9 C -0.031976 12 C -0.013459 17 S 1.162285 18 O -0.604610 19 O -0.602441 APT charges: 1 1 C -0.309482 2 H 0.163132 3 C 0.071039 4 C -0.001924 5 C 0.056132 6 C -0.308656 7 C -0.028630 8 H 0.138071 9 C -0.351688 10 H 0.160405 11 H 0.159307 12 C -0.330667 13 H 0.159931 14 H 0.157276 15 H 0.145276 16 H 0.165245 17 S 1.162285 18 O -0.604610 19 O -0.602441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146350 3 C 0.216315 4 C -0.001924 5 C 0.056132 6 C -0.143411 7 C 0.109441 9 C -0.031976 12 C -0.013459 17 S 1.162285 18 O -0.604610 19 O -0.602441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5210 Y= -0.8967 Z= 1.4494 Tot= 1.7822 N-N= 3.486173357260D+02 E-N=-6.255707041143D+02 KE=-3.454482773841D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172524 -0.921797 2 O -1.108376 -1.004009 3 O -1.079224 -0.966580 4 O -1.013939 -1.023892 5 O -0.990257 -1.005181 6 O -0.900321 -0.911646 7 O -0.844698 -0.861105 8 O -0.770199 -0.775304 9 O -0.743778 -0.630912 10 O -0.717123 -0.719228 11 O -0.632054 -0.629298 12 O -0.606182 -0.580956 13 O -0.598354 -0.609729 14 O -0.582998 -0.486348 15 O -0.544679 -0.395542 16 O -0.538929 -0.441197 17 O -0.525794 -0.515150 18 O -0.521760 -0.456418 19 O -0.509375 -0.530396 20 O -0.489714 -0.484975 21 O -0.473667 -0.392410 22 O -0.452703 -0.437260 23 O -0.441832 -0.378918 24 O -0.433641 -0.348751 25 O -0.426821 -0.390892 26 O -0.401591 -0.394766 27 O -0.372515 -0.362292 28 O -0.347578 -0.272577 29 O -0.310766 -0.344886 30 V -0.030174 -0.286574 31 V -0.013744 -0.170110 32 V 0.022150 -0.109218 33 V 0.030032 -0.272663 34 V 0.043969 -0.252320 35 V 0.087017 -0.226442 36 V 0.105559 -0.047044 37 V 0.136782 -0.221273 38 V 0.139019 -0.223632 39 V 0.152920 -0.240599 40 V 0.166335 -0.187347 41 V 0.178682 -0.210742 42 V 0.191144 -0.242385 43 V 0.197265 -0.215960 44 V 0.208253 -0.197781 45 V 0.212657 -0.244978 46 V 0.213733 -0.220250 47 V 0.216097 -0.230441 48 V 0.220173 -0.232985 49 V 0.224176 -0.241401 50 V 0.227356 -0.237553 51 V 0.228245 -0.240610 52 V 0.238301 -0.250241 53 V 0.286019 -0.064203 54 V 0.295474 -0.127060 55 V 0.300230 -0.103556 56 V 0.308258 -0.108140 57 V 0.336702 -0.047271 Total kinetic energy from orbitals=-3.454482773841D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.274 17.649 121.728 23.105 5.079 71.256 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 0.000005215 -0.000028945 0.000015280 2 1 0.000002195 0.000001330 0.000006048 3 6 -0.008865111 -0.002639842 0.003462709 4 6 0.000012412 -0.000007839 0.000014088 5 6 -0.000006811 -0.000004082 -0.000000946 6 6 -0.003009512 0.000022521 0.004216482 7 6 -0.000002172 0.000047584 -0.000004602 8 1 -0.000000108 -0.000001247 -0.000000883 9 6 0.000003269 -0.000002185 0.000001034 10 1 -0.000003988 -0.000001524 0.000002477 11 1 -0.000000543 -0.000000080 0.000001762 12 6 -0.000009638 -0.000000545 -0.000005939 13 1 0.000002678 0.000004190 -0.000006026 14 1 -0.000003193 -0.000001082 -0.000003964 15 1 -0.000024229 0.000000193 0.000010187 16 1 -0.000011440 -0.000003101 -0.000006205 17 16 0.003032090 -0.000051727 -0.004192382 18 8 0.008883737 0.002659179 -0.003515560 19 8 -0.000004851 0.000007203 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.008883737 RMS 0.002092234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014099219 RMS 0.002575278 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02607 0.00180 0.00759 0.01051 0.01181 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02085 Eigenvalues --- 0.02364 0.02870 0.03576 0.04081 0.04440 Eigenvalues --- 0.04552 0.06586 0.07799 0.08014 0.08538 Eigenvalues --- 0.08596 0.10176 0.10466 0.10682 0.10804 Eigenvalues --- 0.10932 0.13734 0.14492 0.14874 0.15676 Eigenvalues --- 0.17924 0.19027 0.26020 0.26376 0.26849 Eigenvalues --- 0.26902 0.27266 0.27933 0.27996 0.28054 Eigenvalues --- 0.30198 0.36915 0.37438 0.39223 0.45775 Eigenvalues --- 0.50303 0.57542 0.60709 0.72149 0.75605 Eigenvalues --- 0.77192 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 D37 1 0.76596 0.21775 -0.21265 0.19954 -0.18339 D11 D30 D1 D12 R18 1 -0.17843 0.17806 0.16342 -0.14510 -0.14213 RFO step: Lambda0=4.844084898D-03 Lambda=-1.54233411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05050642 RMS(Int)= 0.00447898 Iteration 2 RMS(Cart)= 0.00613472 RMS(Int)= 0.00073694 Iteration 3 RMS(Cart)= 0.00001146 RMS(Int)= 0.00073691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05054 0.00000 0.00000 -0.00175 -0.00175 2.04880 R2 2.60000 0.00086 0.00000 0.03623 0.03624 2.63624 R3 2.69685 0.00073 0.00000 -0.03675 -0.03669 2.66015 R4 2.80626 0.00051 0.00000 0.00796 0.00797 2.81422 R5 2.06219 0.00000 0.00000 0.00050 0.00050 2.06269 R6 3.77945 0.01410 0.00000 -0.23461 -0.23461 3.54484 R7 2.81001 0.00097 0.00000 -0.00005 -0.00010 2.80991 R8 2.53356 0.00002 0.00000 -0.00185 -0.00185 2.53172 R9 2.79310 0.00040 0.00000 0.00238 0.00233 2.79543 R10 2.53594 0.00000 0.00000 -0.00131 -0.00131 2.53463 R11 2.59330 -0.00012 0.00000 0.02989 0.02993 2.62322 R12 2.06127 -0.00001 0.00000 -0.00117 -0.00117 2.06010 R13 2.06037 0.00000 0.00000 0.00054 0.00054 2.06091 R14 2.04123 0.00000 0.00000 -0.00038 -0.00038 2.04085 R15 2.04081 0.00000 0.00000 -0.00089 -0.00089 2.03993 R16 2.04283 0.00000 0.00000 0.00123 0.00123 2.04406 R17 2.04183 0.00000 0.00000 0.00025 0.00025 2.04208 R18 2.74117 -0.00052 0.00000 0.04249 0.04249 2.78366 R19 2.68529 0.00000 0.00000 0.01072 0.01072 2.69601 A1 2.11932 -0.00082 0.00000 -0.01025 -0.00945 2.10987 A2 2.08455 -0.00029 0.00000 0.01991 0.02063 2.10519 A3 2.06801 0.00130 0.00000 -0.01183 -0.01347 2.05454 A4 2.10422 -0.00197 0.00000 -0.02561 -0.02878 2.07544 A5 2.11718 0.00060 0.00000 -0.00407 -0.00492 2.11226 A6 1.65307 0.00365 0.00000 0.03089 0.03177 1.68484 A7 2.03982 0.00097 0.00000 0.00854 0.00728 2.04709 A8 1.58956 0.00302 0.00000 0.06065 0.06136 1.65092 A9 1.66393 -0.00502 0.00000 0.00290 0.00253 1.66646 A10 2.01794 0.00079 0.00000 -0.00940 -0.01091 2.00703 A11 2.10447 -0.00037 0.00000 0.00218 0.00293 2.10740 A12 2.16064 -0.00043 0.00000 0.00728 0.00803 2.16867 A13 2.01871 0.00049 0.00000 -0.00948 -0.01106 2.00765 A14 2.15116 -0.00024 0.00000 0.00207 0.00285 2.15401 A15 2.11310 -0.00027 0.00000 0.00752 0.00830 2.12140 A16 2.10752 -0.00069 0.00000 -0.02265 -0.02608 2.08144 A17 2.02877 0.00037 0.00000 0.00129 -0.00017 2.02860 A18 2.11052 0.00045 0.00000 -0.00783 -0.00911 2.10140 A19 2.09436 0.00025 0.00000 -0.00570 -0.00729 2.08707 A20 2.06980 -0.00011 0.00000 0.01511 0.01588 2.08569 A21 2.11209 -0.00002 0.00000 -0.01052 -0.00976 2.10233 A22 2.15287 0.00000 0.00000 -0.00121 -0.00121 2.15166 A23 2.15821 0.00000 0.00000 0.00069 0.00069 2.15890 A24 1.97208 0.00000 0.00000 0.00051 0.00051 1.97259 A25 2.15601 0.00000 0.00000 -0.00254 -0.00254 2.15347 A26 2.15407 0.00000 0.00000 0.00200 0.00200 2.15607 A27 1.97310 0.00000 0.00000 0.00054 0.00054 1.97364 A28 2.31847 0.00001 0.00000 -0.04057 -0.04057 2.27790 A29 2.09179 0.01401 0.00000 0.01811 0.01811 2.10990 D1 2.85190 -0.00152 0.00000 -0.10589 -0.10541 2.74648 D2 -0.05904 0.00040 0.00000 0.00236 0.00194 -0.05709 D3 -1.78988 0.00394 0.00000 -0.01977 -0.02009 -1.80997 D4 -0.45162 -0.00013 0.00000 -0.11943 -0.11885 -0.57047 D5 2.92063 0.00179 0.00000 -0.01117 -0.01149 2.90914 D6 1.18979 0.00533 0.00000 -0.03330 -0.03353 1.15626 D7 2.99906 0.00200 0.00000 -0.00147 -0.00173 2.99733 D8 -0.01752 0.00096 0.00000 0.00918 0.00906 -0.00846 D9 0.01609 0.00069 0.00000 0.01459 0.01451 0.03060 D10 -3.00049 -0.00035 0.00000 0.02524 0.02530 -2.97518 D11 0.44910 0.00018 0.00000 0.09887 0.09813 0.54723 D12 -2.67587 0.00115 0.00000 0.09513 0.09456 -2.58131 D13 -2.91326 -0.00168 0.00000 -0.00611 -0.00659 -2.91985 D14 0.24496 -0.00072 0.00000 -0.00985 -0.01016 0.23480 D15 -1.22844 -0.00570 0.00000 0.02887 0.02920 -1.19924 D16 1.92978 -0.00474 0.00000 0.02513 0.02562 1.95541 D17 -1.09496 0.00024 0.00000 -0.04365 -0.04390 -1.13886 D18 1.01317 -0.00116 0.00000 -0.06072 -0.06060 0.95256 D19 3.05725 -0.00018 0.00000 -0.04497 -0.04484 3.01241 D20 -0.03491 -0.00100 0.00000 0.01878 0.01875 -0.01616 D21 3.12903 -0.00006 0.00000 0.01342 0.01356 -3.14059 D22 3.08945 -0.00200 0.00000 0.02260 0.02240 3.11186 D23 -0.02979 -0.00105 0.00000 0.01723 0.01722 -0.01257 D24 3.11785 -0.00051 0.00000 0.00262 0.00254 3.12039 D25 -0.02548 -0.00052 0.00000 0.00337 0.00329 -0.02219 D26 -0.00570 0.00052 0.00000 -0.00127 -0.00119 -0.00688 D27 3.13415 0.00052 0.00000 -0.00052 -0.00044 3.13371 D28 -0.38231 0.00117 0.00000 -0.12131 -0.12086 -0.50317 D29 3.04320 0.00059 0.00000 -0.00907 -0.00892 3.03428 D30 2.73746 0.00025 0.00000 -0.11614 -0.11585 2.62161 D31 -0.12021 -0.00034 0.00000 -0.00390 -0.00391 -0.12412 D32 -3.13996 -0.00050 0.00000 0.00071 0.00063 -3.13933 D33 -0.00733 -0.00049 0.00000 -0.00041 -0.00049 -0.00782 D34 0.02514 0.00049 0.00000 -0.00472 -0.00464 0.02051 D35 -3.12541 0.00050 0.00000 -0.00584 -0.00576 -3.13117 D36 0.40886 -0.00105 0.00000 0.10911 0.10863 0.51749 D37 -2.86082 0.00001 0.00000 0.10007 0.09960 -2.76122 D38 -3.02997 -0.00046 0.00000 -0.00708 -0.00678 -3.03675 D39 -0.01647 0.00060 0.00000 -0.01612 -0.01580 -0.03228 D40 -1.91206 0.00002 0.00000 0.09729 0.09729 -1.81477 Item Value Threshold Converged? Maximum Force 0.014099 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.161560 0.001800 NO RMS Displacement 0.052449 0.001200 NO Predicted change in Energy= 2.006428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537301 -2.030219 0.555119 2 1 0 -0.556333 -3.114118 0.570541 3 6 0 -0.962732 -1.322433 -0.569238 4 6 0 -1.405117 0.090164 -0.405998 5 6 0 -0.722648 0.840612 0.681228 6 6 0 0.275365 0.062835 1.447583 7 6 0 0.113601 -1.310001 1.574537 8 1 0 0.595484 -1.850293 2.390168 9 6 0 -0.990906 2.121337 0.975812 10 1 0 -0.492421 2.664943 1.764700 11 1 0 -1.718084 2.718022 0.446227 12 6 0 -2.361631 0.603395 -1.191201 13 1 0 -2.728526 1.616621 -1.097525 14 1 0 -2.845118 0.049264 -1.982984 15 1 0 -1.274082 -1.842653 -1.476911 16 1 0 0.861306 0.619298 2.179336 17 16 0 1.626461 0.019438 -0.423503 18 8 0 0.746528 -0.872795 -1.197788 19 8 0 1.961216 1.391953 -0.622304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084176 0.000000 3 C 1.395038 2.162034 0.000000 4 C 2.484527 3.455645 1.489222 0.000000 5 C 2.879571 3.959773 2.509994 1.486942 0.000000 6 C 2.416152 3.399111 2.742156 2.502105 1.479280 7 C 1.407693 2.170635 2.398837 2.861727 2.474359 8 H 2.164019 2.496994 3.385964 3.947951 3.449481 9 C 4.197399 5.269069 3.774590 2.491312 1.341267 10 H 4.848675 5.901495 4.644096 3.489188 2.134268 11 H 4.894068 5.948023 4.234030 2.780266 2.137940 12 C 3.648800 4.492520 2.460198 1.339727 2.499705 13 H 4.564224 5.466330 3.469172 2.135344 2.791003 14 H 4.011513 4.665406 2.724630 2.135921 3.497018 15 H 2.169602 2.514725 1.091530 2.213550 3.487342 16 H 3.407950 4.305382 3.827805 3.478593 2.191397 17 S 3.136982 3.946123 2.919893 3.032453 2.722696 18 O 2.461814 3.138146 1.875851 2.486724 2.936825 19 O 4.397746 5.297698 3.990010 3.615749 3.034189 6 7 8 9 10 6 C 0.000000 7 C 1.388151 0.000000 8 H 2.156618 1.090587 0.000000 9 C 2.462406 3.654106 4.504540 0.000000 10 H 2.731488 4.025370 4.686374 1.079971 0.000000 11 H 3.467935 4.566522 5.477317 1.079482 1.800955 12 C 3.769500 4.175783 5.252744 2.979762 4.059713 13 H 4.232634 4.876753 5.935700 2.751870 3.780407 14 H 4.637498 4.822611 5.879669 4.060303 5.140242 15 H 3.818944 3.394218 4.295303 4.670039 5.606912 16 H 1.090156 2.155699 2.492788 2.671195 2.487803 17 S 2.308313 2.836955 3.532075 3.636849 4.034426 18 O 2.845239 2.877069 3.721793 4.087547 4.777753 19 O 2.982127 3.942124 4.631670 3.435258 3.652209 11 12 13 14 15 11 H 0.000000 12 C 2.750813 0.000000 13 H 2.148778 1.081672 0.000000 14 H 3.780680 1.080621 1.803951 0.000000 15 H 4.969443 2.692127 3.771727 2.510701 0.000000 16 H 3.749875 4.663485 4.961791 5.602448 4.897880 17 S 4.384606 4.103077 4.687346 4.735809 3.604192 18 O 4.655219 3.440906 4.275891 3.790336 2.258627 19 O 4.054315 4.430854 4.719109 5.172534 4.654050 16 17 18 19 16 H 0.000000 17 S 2.778500 0.000000 18 O 3.693844 1.473051 0.000000 19 O 3.107408 1.426668 2.633578 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 -0.378506 -2.055190 0.580805 2 1 0 -0.315042 -3.137178 0.607484 3 6 0 -0.862606 -1.393842 -0.548087 4 6 0 -1.410148 -0.017240 -0.396612 5 6 0 -0.780760 0.794470 0.678560 6 6 0 0.277626 0.102968 1.446619 7 6 0 0.221335 -1.276746 1.588682 8 1 0 0.747313 -1.770118 2.406796 9 6 0 -1.143945 2.054217 0.961637 10 1 0 -0.683915 2.642526 1.741768 11 1 0 -1.917233 2.588260 0.430501 12 6 0 -2.407157 0.413444 -1.181057 13 1 0 -2.849463 1.396836 -1.095508 14 1 0 -2.851449 -0.184251 -1.964068 15 1 0 -1.138469 -1.945900 -1.448402 16 1 0 0.823570 0.710124 2.168940 17 16 0 1.617899 0.142214 -0.432326 18 8 0 0.804098 -0.822499 -1.191889 19 8 0 1.846312 1.533972 -0.647309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976560 1.1085167 0.9408367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0263726863 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 0.007675 -0.003501 -0.038095 Ang= 4.47 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) = 0.939190286471E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 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 0.003319410 -0.001588023 0.005103706 2 1 -0.000328467 -0.000046566 0.000302437 3 6 0.001857822 0.003130146 -0.004330644 4 6 -0.000906664 0.000780369 -0.000415213 5 6 -0.000810032 0.000548418 0.000101793 6 6 0.002492749 0.004122062 -0.002001254 7 6 -0.000992216 -0.005464851 -0.001480447 8 1 -0.000381129 0.000009252 0.000149555 9 6 -0.000007119 -0.000150825 -0.000124282 10 1 -0.000013792 -0.000016894 0.000005441 11 1 0.000059001 0.000023443 -0.000051253 12 6 0.000149277 -0.000023440 0.000167992 13 1 0.000037497 0.000016772 -0.000027298 14 1 -0.000002963 -0.000002295 0.000012824 15 1 -0.000576425 -0.000337598 -0.000180615 16 1 -0.000102606 0.000096580 0.000391332 17 16 0.001323709 0.001904239 0.004862312 18 8 -0.005249862 -0.003723828 -0.002483819 19 8 0.000131812 0.000723039 -0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.005464851 RMS 0.001931692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007483172 RMS 0.001451481 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05194 0.00190 0.00850 0.01071 0.01266 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02363 0.02867 0.03579 0.04209 0.04440 Eigenvalues --- 0.04581 0.06580 0.07801 0.08032 0.08538 Eigenvalues --- 0.08595 0.10157 0.10435 0.10681 0.10800 Eigenvalues --- 0.10907 0.13702 0.14488 0.14873 0.15658 Eigenvalues --- 0.17920 0.18998 0.26019 0.26376 0.26849 Eigenvalues --- 0.26902 0.27263 0.27933 0.27990 0.28053 Eigenvalues --- 0.30073 0.36878 0.37403 0.39218 0.45767 Eigenvalues --- 0.50304 0.57479 0.60652 0.72144 0.75605 Eigenvalues --- 0.77191 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 D37 1 -0.75946 -0.21178 0.20330 -0.18188 0.18163 R18 D30 D11 D1 R3 1 0.17651 -0.17141 0.15769 -0.15699 -0.13983 RFO step: Lambda0=9.226181700D-04 Lambda=-5.50001151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01824257 RMS(Int)= 0.00029635 Iteration 2 RMS(Cart)= 0.00041020 RMS(Int)= 0.00007718 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 0.00006 0.00000 0.00051 0.00051 2.04930 R2 2.63624 0.00456 0.00000 -0.00578 -0.00580 2.63044 R3 2.66015 -0.00237 0.00000 0.00615 0.00615 2.66631 R4 2.81422 0.00075 0.00000 -0.00308 -0.00309 2.81113 R5 2.06269 0.00048 0.00000 0.00056 0.00056 2.06325 R6 3.54484 -0.00452 0.00000 0.09722 0.09722 3.64206 R7 2.80991 -0.00013 0.00000 0.00017 0.00016 2.81008 R8 2.53172 -0.00022 0.00000 0.00049 0.00049 2.53221 R9 2.79543 0.00081 0.00000 0.00015 0.00016 2.79560 R10 2.53463 -0.00018 0.00000 0.00023 0.00023 2.53485 R11 2.62322 0.00467 0.00000 -0.00326 -0.00324 2.61999 R12 2.06010 0.00026 0.00000 0.00057 0.00057 2.06066 R13 2.06091 -0.00006 0.00000 -0.00036 -0.00036 2.06055 R14 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R15 2.03993 0.00000 0.00000 0.00028 0.00028 2.04020 R16 2.04406 0.00000 0.00000 -0.00029 -0.00029 2.04378 R17 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R18 2.78366 0.00502 0.00000 -0.00514 -0.00514 2.77852 R19 2.69601 0.00073 0.00000 -0.00108 -0.00108 2.69493 A1 2.10987 0.00068 0.00000 0.00202 0.00207 2.11194 A2 2.10519 0.00020 0.00000 -0.00439 -0.00434 2.10085 A3 2.05454 -0.00092 0.00000 0.00496 0.00472 2.05926 A4 2.07544 0.00091 0.00000 0.01252 0.01214 2.08759 A5 2.11226 -0.00008 0.00000 -0.00071 -0.00077 2.11149 A6 1.68484 -0.00207 0.00000 -0.01194 -0.01180 1.67304 A7 2.04709 -0.00066 0.00000 -0.00195 -0.00204 2.04506 A8 1.65092 -0.00066 0.00000 -0.02126 -0.02116 1.62977 A9 1.66646 0.00220 0.00000 0.00313 0.00308 1.66954 A10 2.00703 -0.00023 0.00000 0.00358 0.00337 2.01041 A11 2.10740 0.00021 0.00000 -0.00078 -0.00067 2.10673 A12 2.16867 0.00003 0.00000 -0.00281 -0.00271 2.16596 A13 2.00765 0.00001 0.00000 0.00472 0.00455 2.01220 A14 2.15401 -0.00012 0.00000 -0.00150 -0.00141 2.15259 A15 2.12140 0.00012 0.00000 -0.00323 -0.00314 2.11826 A16 2.08144 0.00016 0.00000 0.00755 0.00728 2.08872 A17 2.02860 -0.00011 0.00000 0.00058 0.00054 2.02914 A18 2.10140 -0.00019 0.00000 0.00147 0.00143 2.10284 A19 2.08707 0.00001 0.00000 0.00299 0.00281 2.08987 A20 2.08569 -0.00006 0.00000 -0.00283 -0.00277 2.08292 A21 2.10233 0.00004 0.00000 0.00103 0.00110 2.10343 A22 2.15166 -0.00001 0.00000 0.00032 0.00032 2.15198 A23 2.15890 0.00001 0.00000 -0.00014 -0.00014 2.15876 A24 1.97259 0.00000 0.00000 -0.00019 -0.00019 1.97240 A25 2.15347 -0.00001 0.00000 0.00065 0.00065 2.15412 A26 2.15607 0.00000 0.00000 -0.00057 -0.00057 2.15551 A27 1.97364 0.00001 0.00000 -0.00009 -0.00009 1.97355 A28 2.27790 0.00015 0.00000 0.00437 0.00437 2.28226 A29 2.10990 -0.00748 0.00000 -0.01722 -0.01722 2.09267 D1 2.74648 0.00027 0.00000 0.02678 0.02685 2.77333 D2 -0.05709 -0.00021 0.00000 -0.00623 -0.00625 -0.06334 D3 -1.80997 -0.00150 0.00000 -0.00224 -0.00230 -1.81227 D4 -0.57047 0.00008 0.00000 0.04289 0.04298 -0.52749 D5 2.90914 -0.00039 0.00000 0.00987 0.00988 2.91902 D6 1.15626 -0.00169 0.00000 0.01386 0.01384 1.17010 D7 2.99733 -0.00038 0.00000 0.00862 0.00861 3.00594 D8 -0.00846 -0.00037 0.00000 -0.00135 -0.00135 -0.00981 D9 0.03060 -0.00025 0.00000 -0.00811 -0.00809 0.02252 D10 -2.97518 -0.00024 0.00000 -0.01808 -0.01805 -2.99323 D11 0.54723 -0.00011 0.00000 -0.03954 -0.03964 0.50759 D12 -2.58131 -0.00046 0.00000 -0.03878 -0.03887 -2.62018 D13 -2.91985 0.00044 0.00000 -0.00765 -0.00767 -2.92752 D14 0.23480 0.00009 0.00000 -0.00689 -0.00690 0.22789 D15 -1.19924 0.00249 0.00000 -0.01575 -0.01569 -1.21493 D16 1.95541 0.00214 0.00000 -0.01499 -0.01493 1.94048 D17 -1.13886 0.00052 0.00000 0.02558 0.02554 -1.11332 D18 0.95256 0.00101 0.00000 0.03265 0.03268 0.98525 D19 3.01241 0.00055 0.00000 0.02790 0.02791 3.04032 D20 -0.01616 0.00057 0.00000 0.00333 0.00332 -0.01284 D21 -3.14059 0.00009 0.00000 0.00376 0.00376 -3.13683 D22 3.11186 0.00093 0.00000 0.00257 0.00255 3.11441 D23 -0.01257 0.00046 0.00000 0.00300 0.00299 -0.00958 D24 3.12039 0.00023 0.00000 0.00089 0.00088 3.12128 D25 -0.02219 0.00020 0.00000 -0.00055 -0.00055 -0.02275 D26 -0.00688 -0.00015 0.00000 0.00166 0.00167 -0.00522 D27 3.13371 -0.00018 0.00000 0.00023 0.00023 3.13395 D28 -0.50317 -0.00054 0.00000 0.03128 0.03131 -0.47186 D29 3.03428 -0.00011 0.00000 0.00579 0.00579 3.04007 D30 2.62161 -0.00007 0.00000 0.03088 0.03090 2.65251 D31 -0.12412 0.00035 0.00000 0.00538 0.00538 -0.11874 D32 -3.13933 0.00024 0.00000 0.00013 0.00012 -3.13921 D33 -0.00782 0.00018 0.00000 -0.00030 -0.00031 -0.00813 D34 0.02051 -0.00027 0.00000 0.00051 0.00051 0.02102 D35 -3.13117 -0.00032 0.00000 0.00008 0.00009 -3.13108 D36 0.51749 0.00028 0.00000 -0.03064 -0.03067 0.48682 D37 -2.76122 0.00027 0.00000 -0.02089 -0.02090 -2.78212 D38 -3.03675 -0.00014 0.00000 -0.00419 -0.00419 -3.04094 D39 -0.03228 -0.00016 0.00000 0.00557 0.00559 -0.02669 D40 -1.81477 0.00019 0.00000 -0.03312 -0.03312 -1.84788 Item Value Threshold Converged? Maximum Force 0.007483 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.068446 0.001800 NO RMS Displacement 0.018239 0.001200 NO Predicted change in Energy= 1.923291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528171 -2.035240 0.551530 2 1 0 -0.532892 -3.119586 0.565378 3 6 0 -0.988573 -1.330295 -0.556920 4 6 0 -1.414708 0.086491 -0.401891 5 6 0 -0.729773 0.838277 0.682975 6 6 0 0.262261 0.063270 1.459993 7 6 0 0.123640 -1.311627 1.572463 8 1 0 0.615091 -1.853382 2.381130 9 6 0 -0.991569 2.122459 0.968734 10 1 0 -0.492221 2.668574 1.755444 11 1 0 -1.713835 2.719930 0.433050 12 6 0 -2.363592 0.606058 -1.192607 13 1 0 -2.719407 1.623730 -1.106433 14 1 0 -2.850324 0.052674 -1.982908 15 1 0 -1.310302 -1.851710 -1.460637 16 1 0 0.844170 0.622415 2.193363 17 16 0 1.632180 0.017364 -0.426070 18 8 0 0.755181 -0.852075 -1.224079 19 8 0 1.987906 1.388046 -0.594713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084444 0.000000 3 C 1.391969 2.160731 0.000000 4 C 2.489317 3.462966 1.487585 0.000000 5 C 2.883578 3.964501 2.511379 1.487028 0.000000 6 C 2.419469 3.400466 2.752189 2.505868 1.479366 7 C 1.410949 2.171167 2.402424 2.866936 2.478223 8 H 2.165076 2.493610 3.387845 3.953277 3.455057 9 C 4.204195 5.277510 3.774803 2.490547 1.341387 10 H 4.855571 5.909374 4.645895 3.488872 2.134621 11 H 4.902191 5.959201 4.232065 2.778778 2.138097 12 C 3.658858 4.508037 2.458504 1.339986 2.498219 13 H 4.575852 5.484054 3.467567 2.135819 2.788828 14 H 4.021835 4.682680 2.722529 2.135826 3.495832 15 H 2.166616 2.513286 1.091827 2.210988 3.488283 16 H 3.412047 4.306879 3.838760 3.482110 2.192068 17 S 3.136241 3.938396 2.949857 3.047769 2.735453 18 O 2.489911 3.162735 1.927296 2.503062 2.949446 19 O 4.400388 5.293296 4.031158 3.648152 3.052951 6 7 8 9 10 6 C 0.000000 7 C 1.386437 0.000000 8 H 2.155583 1.090396 0.000000 9 C 2.460423 3.660755 4.514812 0.000000 10 H 2.728396 4.031720 4.697415 1.080047 0.000000 11 H 3.466614 4.574717 5.489453 1.079629 1.801029 12 C 3.771738 4.184430 5.262413 2.975452 4.055490 13 H 4.232247 4.886279 5.947460 2.745992 3.773909 14 H 4.641321 4.831817 5.889566 4.056005 5.136035 15 H 3.830167 3.398172 4.297244 4.668774 5.607619 16 H 1.090456 2.155272 2.493453 2.668292 2.482837 17 S 2.331527 2.834792 3.523427 3.641561 4.037449 18 O 2.878379 2.903563 3.744298 4.087470 4.777921 19 O 2.992441 3.931969 4.609460 3.443980 3.648838 11 12 13 14 15 11 H 0.000000 12 C 2.744704 0.000000 13 H 2.140755 1.081521 0.000000 14 H 3.773952 1.080610 1.803764 0.000000 15 H 4.964754 2.687357 3.766925 2.504220 0.000000 16 H 3.747221 4.664204 4.958867 5.604920 4.910678 17 S 4.386088 4.111002 4.688242 4.745297 3.636202 18 O 4.647723 3.442947 4.268045 3.793951 2.306827 19 O 4.066091 4.461448 4.740907 5.207569 4.703618 16 17 18 19 16 H 0.000000 17 S 2.801513 0.000000 18 O 3.723029 1.470330 0.000000 19 O 3.109291 1.426097 2.633221 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 -0.394231 -2.053429 0.583366 2 1 0 -0.329401 -3.135569 0.611445 3 6 0 -0.907004 -1.394491 -0.530385 4 6 0 -1.421836 -0.005872 -0.390409 5 6 0 -0.778455 0.802841 0.678842 6 6 0 0.266883 0.103474 1.457738 7 6 0 0.217427 -1.275816 1.589334 8 1 0 0.748520 -1.774003 2.400946 9 6 0 -1.119832 2.071423 0.949915 10 1 0 -0.650684 2.658986 1.725267 11 1 0 -1.882813 2.614159 0.412425 12 6 0 -2.407858 0.441173 -1.180012 13 1 0 -2.827466 1.435092 -1.104238 14 1 0 -2.863978 -0.152886 -1.958965 15 1 0 -1.201348 -1.947642 -1.424517 16 1 0 0.817192 0.708594 2.178906 17 16 0 1.622964 0.119618 -0.438787 18 8 0 0.797571 -0.814876 -1.218093 19 8 0 1.888929 1.507820 -0.628283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960425 1.0987856 0.9348703 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4354795654 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000337 -0.000364 0.006197 Ang= 0.71 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) = 0.952794653250E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 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 -0.000384410 0.000263026 -0.000828747 2 1 0.000117742 -0.000003940 -0.000085283 3 6 -0.000984987 -0.000526704 0.000811304 4 6 0.000367117 -0.000187150 0.000084157 5 6 0.000135545 -0.000066573 -0.000112210 6 6 -0.000504286 -0.000575598 0.000473235 7 6 0.000121239 0.000633622 0.000305961 8 1 0.000087499 -0.000035861 -0.000042875 9 6 0.000030383 0.000037585 -0.000016629 10 1 0.000005443 0.000004681 -0.000002962 11 1 -0.000006637 -0.000001695 0.000008574 12 6 -0.000002904 0.000013219 -0.000070238 13 1 -0.000009048 0.000000682 0.000006988 14 1 -0.000000126 0.000000344 -0.000008208 15 1 0.000230697 0.000089352 0.000021714 16 1 0.000037093 0.000005443 -0.000054139 17 16 -0.000207201 -0.000014921 -0.000683883 18 8 0.000847548 0.000423152 0.000293649 19 8 0.000119294 -0.000058667 -0.000100405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984987 RMS 0.000323618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678571 RMS 0.000278655 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06494 0.00183 0.00941 0.01076 0.01316 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02122 Eigenvalues --- 0.02398 0.02882 0.03613 0.04200 0.04440 Eigenvalues --- 0.04579 0.06609 0.07819 0.08051 0.08538 Eigenvalues --- 0.08595 0.10176 0.10449 0.10683 0.10803 Eigenvalues --- 0.10917 0.13720 0.14524 0.14873 0.15674 Eigenvalues --- 0.17923 0.19091 0.26021 0.26383 0.26849 Eigenvalues --- 0.26902 0.27268 0.27933 0.27996 0.28058 Eigenvalues --- 0.30499 0.36907 0.37420 0.39226 0.45772 Eigenvalues --- 0.50305 0.57513 0.60693 0.72126 0.75605 Eigenvalues --- 0.77190 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 R18 1 0.75491 0.20676 -0.19835 0.18791 -0.18129 D37 D30 D11 D1 R3 1 -0.17574 0.16878 -0.16422 0.15637 0.14313 RFO step: Lambda0=3.308337068D-05 Lambda=-1.90643796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435802 RMS(Int)= 0.00001763 Iteration 2 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R2 2.63044 -0.00064 0.00000 0.00173 0.00173 2.63217 R3 2.66631 0.00032 0.00000 -0.00179 -0.00179 2.66452 R4 2.81113 -0.00025 0.00000 0.00025 0.00025 2.81138 R5 2.06325 -0.00013 0.00000 -0.00017 -0.00017 2.06308 R6 3.64206 0.00094 0.00000 -0.01841 -0.01841 3.62365 R7 2.81008 0.00004 0.00000 -0.00006 -0.00006 2.81001 R8 2.53221 0.00006 0.00000 -0.00002 -0.00002 2.53218 R9 2.79560 -0.00004 0.00000 0.00011 0.00011 2.79571 R10 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R11 2.61999 -0.00059 0.00000 0.00149 0.00149 2.62148 R12 2.06066 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R13 2.06055 0.00003 0.00000 0.00004 0.00004 2.06059 R14 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04096 R15 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R16 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R17 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R18 2.77852 -0.00052 0.00000 0.00218 0.00218 2.78070 R19 2.69493 -0.00001 0.00000 0.00038 0.00038 2.69532 A1 2.11194 -0.00015 0.00000 -0.00075 -0.00075 2.11119 A2 2.10085 -0.00008 0.00000 0.00096 0.00096 2.10181 A3 2.05926 0.00024 0.00000 -0.00057 -0.00058 2.05868 A4 2.08759 -0.00008 0.00000 -0.00107 -0.00108 2.08651 A5 2.11149 -0.00009 0.00000 -0.00021 -0.00021 2.11128 A6 1.67304 0.00047 0.00000 0.00008 0.00008 1.67312 A7 2.04506 0.00018 0.00000 0.00066 0.00066 2.04572 A8 1.62977 -0.00007 0.00000 0.00289 0.00289 1.63266 A9 1.66954 -0.00045 0.00000 -0.00084 -0.00084 1.66870 A10 2.01041 0.00002 0.00000 -0.00041 -0.00041 2.01000 A11 2.10673 -0.00003 0.00000 0.00005 0.00005 2.10678 A12 2.16596 0.00001 0.00000 0.00038 0.00038 2.16634 A13 2.01220 0.00002 0.00000 -0.00075 -0.00076 2.01144 A14 2.15259 0.00000 0.00000 0.00016 0.00016 2.15276 A15 2.11826 -0.00003 0.00000 0.00061 0.00061 2.11887 A16 2.08872 0.00002 0.00000 -0.00090 -0.00090 2.08782 A17 2.02914 0.00000 0.00000 -0.00014 -0.00015 2.02899 A18 2.10284 0.00003 0.00000 -0.00069 -0.00069 2.10214 A19 2.08987 -0.00012 0.00000 -0.00057 -0.00057 2.08930 A20 2.08292 0.00004 0.00000 0.00066 0.00066 2.08358 A21 2.10343 0.00007 0.00000 -0.00031 -0.00031 2.10312 A22 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A23 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15412 0.00000 0.00000 -0.00012 -0.00012 2.15400 A26 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28226 -0.00003 0.00000 -0.00113 -0.00113 2.28113 A29 2.09267 0.00168 0.00000 0.00307 0.00307 2.09574 D1 2.77333 0.00006 0.00000 -0.00197 -0.00197 2.77136 D2 -0.06334 -0.00002 0.00000 0.00027 0.00027 -0.06308 D3 -1.81227 0.00024 0.00000 0.00125 0.00125 -1.81102 D4 -0.52749 0.00011 0.00000 -0.00446 -0.00446 -0.53194 D5 2.91902 0.00003 0.00000 -0.00222 -0.00222 2.91680 D6 1.17010 0.00029 0.00000 -0.00123 -0.00123 1.16887 D7 3.00594 0.00001 0.00000 -0.00270 -0.00270 3.00324 D8 -0.00981 0.00004 0.00000 -0.00074 -0.00074 -0.01055 D9 0.02252 -0.00003 0.00000 -0.00007 -0.00007 0.02245 D10 -2.99323 0.00000 0.00000 0.00189 0.00189 -2.99134 D11 0.50759 -0.00007 0.00000 0.00394 0.00394 0.51153 D12 -2.62018 -0.00001 0.00000 0.00237 0.00237 -2.61781 D13 -2.92752 -0.00003 0.00000 0.00165 0.00164 -2.92587 D14 0.22789 0.00003 0.00000 0.00008 0.00008 0.22797 D15 -1.21493 -0.00056 0.00000 0.00231 0.00231 -1.21262 D16 1.94048 -0.00050 0.00000 0.00074 0.00074 1.94122 D17 -1.11332 -0.00032 0.00000 -0.00966 -0.00966 -1.12299 D18 0.98525 -0.00035 0.00000 -0.01030 -0.01030 0.97495 D19 3.04032 -0.00023 0.00000 -0.00931 -0.00931 3.03100 D20 -0.01284 -0.00014 0.00000 0.00079 0.00079 -0.01205 D21 -3.13683 -0.00004 0.00000 -0.00040 -0.00040 -3.13723 D22 3.11441 -0.00020 0.00000 0.00241 0.00241 3.11682 D23 -0.00958 -0.00011 0.00000 0.00123 0.00123 -0.00836 D24 3.12128 -0.00004 0.00000 0.00092 0.00092 3.12219 D25 -0.02275 -0.00004 0.00000 0.00121 0.00121 -0.02153 D26 -0.00522 0.00002 0.00000 -0.00079 -0.00079 -0.00601 D27 3.13395 0.00003 0.00000 -0.00049 -0.00049 3.13345 D28 -0.47186 0.00019 0.00000 -0.00530 -0.00529 -0.47716 D29 3.04007 0.00002 0.00000 -0.00024 -0.00024 3.03983 D30 2.65251 0.00010 0.00000 -0.00414 -0.00414 2.64837 D31 -0.11874 -0.00007 0.00000 0.00091 0.00092 -0.11783 D32 -3.13921 -0.00004 0.00000 0.00028 0.00028 -3.13893 D33 -0.00813 -0.00004 0.00000 0.00049 0.00049 -0.00764 D34 0.02102 0.00005 0.00000 -0.00096 -0.00096 0.02006 D35 -3.13108 0.00006 0.00000 -0.00076 -0.00076 -3.13184 D36 0.48682 -0.00013 0.00000 0.00512 0.00512 0.49194 D37 -2.78212 -0.00016 0.00000 0.00321 0.00321 -2.77891 D38 -3.04094 0.00005 0.00000 -0.00003 -0.00003 -3.04097 D39 -0.02669 0.00001 0.00000 -0.00194 -0.00194 -0.02864 D40 -1.84788 -0.00034 0.00000 0.00259 0.00259 -1.84529 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.022985 0.001800 NO RMS Displacement 0.004360 0.001200 NO Predicted change in Energy= 7.018001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529097 -2.035429 0.552881 2 1 0 -0.535037 -3.119764 0.565834 3 6 0 -0.985604 -1.329527 -0.557717 4 6 0 -1.413201 0.086866 -0.401851 5 6 0 -0.728913 0.838116 0.683748 6 6 0 0.264191 0.062457 1.458855 7 6 0 0.122122 -1.312704 1.573515 8 1 0 0.612386 -1.854132 2.383150 9 6 0 -0.991191 2.121954 0.970551 10 1 0 -0.492011 2.667583 1.757684 11 1 0 -1.713802 2.719566 0.435544 12 6 0 -2.361155 0.606577 -1.193568 13 1 0 -2.717264 1.624182 -1.107276 14 1 0 -2.846963 0.053453 -1.984641 15 1 0 -1.304943 -1.850751 -1.462282 16 1 0 0.846105 0.620891 2.192727 17 16 0 1.627378 0.021497 -0.425304 18 8 0 0.751863 -0.856951 -1.217175 19 8 0 1.980198 1.391490 -0.606876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084428 0.000000 3 C 1.392884 2.161093 0.000000 4 C 2.489436 3.462667 1.487717 0.000000 5 C 2.883456 3.964380 2.511136 1.486994 0.000000 6 C 2.418929 3.400409 2.750667 2.505288 1.479424 7 C 1.410003 2.170885 2.401976 2.866720 2.478301 8 H 2.164656 2.494201 3.387843 3.953063 3.454744 9 C 4.203786 5.277071 3.774700 2.490615 1.341374 10 H 4.855023 5.908954 4.645601 3.488880 2.134575 11 H 4.901763 5.958544 4.232257 2.778975 2.138098 12 C 3.658786 4.507307 2.458647 1.339974 2.498427 13 H 4.575691 5.483287 3.467716 2.135777 2.789122 14 H 4.021810 4.681798 2.722756 2.135887 3.496016 15 H 2.167239 2.513245 1.091737 2.211469 3.488160 16 H 3.411204 4.306604 3.837217 3.481592 2.192005 17 S 3.136587 3.940294 2.944568 3.041372 2.729281 18 O 2.482492 3.155242 1.917552 2.498609 2.946093 19 O 4.402882 5.296515 4.025213 3.641324 3.051429 6 7 8 9 10 6 C 0.000000 7 C 1.387227 0.000000 8 H 2.156125 1.090418 0.000000 9 C 2.460885 3.660589 4.513996 0.000000 10 H 2.729070 4.031596 4.696468 1.080032 0.000000 11 H 3.466966 4.574363 5.488446 1.079602 1.800980 12 C 3.771453 4.184143 5.262123 2.976001 4.056024 13 H 4.232386 4.886108 5.947126 2.746720 3.774710 14 H 4.640800 4.831389 5.889276 4.056568 5.136581 15 H 3.828262 3.397362 4.296918 4.668994 5.607529 16 H 1.090432 2.155544 2.493317 2.668812 2.483699 17 S 2.325943 2.835695 3.526416 3.635552 4.032247 18 O 2.871284 2.896936 3.738471 4.086351 4.776960 19 O 2.996374 3.939444 4.620090 3.442529 3.651216 11 12 13 14 15 11 H 0.000000 12 C 2.745505 0.000000 13 H 2.141751 1.081563 0.000000 14 H 3.774852 1.080625 1.803823 0.000000 15 H 4.965553 2.688169 3.767736 2.505330 0.000000 16 H 3.747700 4.664088 4.959255 5.604564 4.908678 17 S 4.379968 4.103772 4.680769 4.738384 3.630309 18 O 4.647845 3.439964 4.266490 3.790697 2.297426 19 O 4.061535 4.450578 4.729767 5.195196 4.694252 16 17 18 19 16 H 0.000000 17 S 2.797096 0.000000 18 O 3.717571 1.471482 0.000000 19 O 3.117333 1.426300 2.633773 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 -0.395692 -2.056463 0.575270 2 1 0 -0.332860 -3.138839 0.597593 3 6 0 -0.903392 -1.390931 -0.538028 4 6 0 -1.418784 -0.003079 -0.391264 5 6 0 -0.776218 0.799749 0.682854 6 6 0 0.269169 0.095519 1.457401 7 6 0 0.215245 -1.284782 1.584911 8 1 0 0.744208 -1.786762 2.395607 9 6 0 -1.117357 2.066961 0.960491 10 1 0 -0.648492 2.650176 1.739270 11 1 0 -1.879920 2.612793 0.425604 12 6 0 -2.403012 0.448432 -1.180544 13 1 0 -2.822270 1.442205 -1.100437 14 1 0 -2.858083 -0.141452 -1.963295 15 1 0 -1.195109 -1.939475 -1.435742 16 1 0 0.819433 0.696267 2.182213 17 16 0 1.619607 0.123854 -0.436147 18 8 0 0.796218 -0.815354 -1.214079 19 8 0 1.883734 1.511727 -0.632046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949831 1.1017923 0.9366725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5526419032 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001951 0.000006 0.000093 Ang= -0.22 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) = 0.953578716798E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0003 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 -0.000006611 0.000009898 0.000048940 2 1 0.000010088 -0.000003790 -0.000004473 3 6 -0.000001002 -0.000009448 -0.000041708 4 6 0.000014999 -0.000017927 0.000018901 5 6 -0.000027532 0.000008416 0.000003845 6 6 0.000002155 0.000101607 -0.000038547 7 6 0.000004926 -0.000056800 -0.000009023 8 1 0.000006283 -0.000002642 -0.000004249 9 6 0.000005491 0.000004806 -0.000006900 10 1 -0.000001483 -0.000000066 0.000000263 11 1 0.000001200 0.000000759 -0.000000478 12 6 0.000001463 0.000002620 -0.000001641 13 1 -0.000000063 0.000001172 -0.000000164 14 1 -0.000000410 -0.000000366 -0.000000665 15 1 0.000008100 0.000005033 0.000004824 16 1 0.000002034 -0.000002506 0.000002174 17 16 0.000116594 -0.000046516 0.000018113 18 8 -0.000082354 0.000013491 -0.000038806 19 8 -0.000053880 -0.000007742 0.000049592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116594 RMS 0.000030113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138394 RMS 0.000034455 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06750 0.00157 0.00990 0.01082 0.01343 Eigenvalues --- 0.01683 0.01815 0.01928 0.01986 0.02133 Eigenvalues --- 0.02392 0.02887 0.03934 0.04259 0.04449 Eigenvalues --- 0.04575 0.06631 0.07824 0.08077 0.08538 Eigenvalues --- 0.08595 0.10192 0.10448 0.10684 0.10804 Eigenvalues --- 0.10915 0.13724 0.14554 0.14874 0.15689 Eigenvalues --- 0.17923 0.19381 0.26024 0.26385 0.26849 Eigenvalues --- 0.26902 0.27271 0.27934 0.28002 0.28063 Eigenvalues --- 0.30920 0.36932 0.37423 0.39245 0.45783 Eigenvalues --- 0.50305 0.57519 0.60830 0.72115 0.75604 Eigenvalues --- 0.77190 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 R18 1 0.75958 0.20134 -0.19414 0.18952 -0.18036 D11 D37 D30 D1 R3 1 -0.16766 -0.16603 0.16187 0.14735 0.14073 RFO step: Lambda0=7.582081835D-08 Lambda=-1.05906643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178394 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04927 0.00000 0.00000 0.00001 0.00001 2.04928 R2 2.63217 0.00002 0.00000 -0.00011 -0.00011 2.63205 R3 2.66452 0.00001 0.00000 0.00013 0.00013 2.66465 R4 2.81138 0.00001 0.00000 -0.00004 -0.00004 2.81134 R5 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R6 3.62365 -0.00004 0.00000 0.00070 0.00070 3.62435 R7 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R8 2.53218 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79571 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62148 0.00009 0.00000 -0.00004 -0.00004 2.62143 R12 2.06062 0.00000 0.00000 0.00002 0.00002 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.78070 0.00004 0.00000 -0.00006 -0.00006 2.78064 R19 2.69532 -0.00003 0.00000 -0.00001 -0.00001 2.69531 A1 2.11119 0.00002 0.00000 0.00002 0.00002 2.11121 A2 2.10181 0.00002 0.00000 -0.00007 -0.00007 2.10174 A3 2.05868 -0.00003 0.00000 -0.00001 -0.00001 2.05867 A4 2.08651 0.00000 0.00000 -0.00015 -0.00015 2.08636 A5 2.11128 0.00004 0.00000 0.00020 0.00020 2.11148 A6 1.67312 -0.00007 0.00000 0.00029 0.00029 1.67341 A7 2.04572 -0.00004 0.00000 0.00004 0.00004 2.04577 A8 1.63266 0.00003 0.00000 -0.00008 -0.00008 1.63258 A9 1.66870 0.00002 0.00000 -0.00053 -0.00053 1.66818 A10 2.01000 0.00005 0.00000 0.00010 0.00010 2.01010 A11 2.10678 -0.00002 0.00000 -0.00006 -0.00006 2.10672 A12 2.16634 -0.00003 0.00000 -0.00004 -0.00004 2.16630 A13 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A14 2.15276 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11887 0.00002 0.00000 0.00002 0.00002 2.11889 A16 2.08782 0.00000 0.00000 0.00021 0.00021 2.08803 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02900 A18 2.10214 0.00000 0.00000 0.00002 0.00002 2.10216 A19 2.08930 0.00001 0.00000 0.00004 0.00004 2.08934 A20 2.08358 -0.00001 0.00000 -0.00008 -0.00008 2.08350 A21 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A28 2.28113 0.00003 0.00000 0.00006 0.00006 2.28119 A29 2.09574 -0.00012 0.00000 0.00030 0.00030 2.09604 D1 2.77136 0.00001 0.00000 0.00040 0.00040 2.77176 D2 -0.06308 0.00001 0.00000 0.00005 0.00005 -0.06303 D3 -1.81102 0.00001 0.00000 0.00045 0.00045 -1.81056 D4 -0.53194 0.00000 0.00000 -0.00010 -0.00010 -0.53204 D5 2.91680 -0.00001 0.00000 -0.00044 -0.00044 2.91636 D6 1.16887 0.00000 0.00000 -0.00004 -0.00004 1.16882 D7 3.00324 0.00001 0.00000 -0.00060 -0.00060 3.00264 D8 -0.01055 0.00000 0.00000 -0.00040 -0.00040 -0.01096 D9 0.02245 0.00002 0.00000 -0.00012 -0.00012 0.02233 D10 -2.99134 0.00001 0.00000 0.00008 0.00008 -2.99126 D11 0.51153 0.00000 0.00000 0.00104 0.00104 0.51257 D12 -2.61781 -0.00001 0.00000 0.00115 0.00115 -2.61666 D13 -2.92587 0.00002 0.00000 0.00140 0.00140 -2.92447 D14 0.22797 0.00001 0.00000 0.00151 0.00151 0.22948 D15 -1.21262 0.00006 0.00000 0.00077 0.00077 -1.21185 D16 1.94122 0.00005 0.00000 0.00088 0.00088 1.94210 D17 -1.12299 0.00011 0.00000 0.00299 0.00299 -1.12000 D18 0.97495 0.00011 0.00000 0.00286 0.00286 0.97781 D19 3.03100 0.00008 0.00000 0.00283 0.00283 3.03383 D20 -0.01205 0.00002 0.00000 -0.00161 -0.00161 -0.01366 D21 -3.13723 0.00000 0.00000 -0.00193 -0.00193 -3.13916 D22 3.11682 0.00003 0.00000 -0.00173 -0.00173 3.11509 D23 -0.00836 0.00001 0.00000 -0.00204 -0.00204 -0.01040 D24 3.12219 0.00001 0.00000 -0.00020 -0.00020 3.12199 D25 -0.02153 0.00001 0.00000 -0.00015 -0.00015 -0.02169 D26 -0.00601 -0.00001 0.00000 -0.00008 -0.00008 -0.00609 D27 3.13345 -0.00001 0.00000 -0.00004 -0.00004 3.13342 D28 -0.47716 -0.00001 0.00000 0.00142 0.00142 -0.47573 D29 3.03983 -0.00001 0.00000 0.00076 0.00076 3.04059 D30 2.64837 0.00001 0.00000 0.00173 0.00173 2.65010 D31 -0.11783 0.00001 0.00000 0.00107 0.00107 -0.11676 D32 -3.13893 0.00001 0.00000 0.00014 0.00014 -3.13879 D33 -0.00764 0.00001 0.00000 0.00007 0.00007 -0.00757 D34 0.02006 -0.00001 0.00000 -0.00020 -0.00020 0.01986 D35 -3.13184 -0.00001 0.00000 -0.00026 -0.00026 -3.13210 D36 0.49194 0.00000 0.00000 -0.00051 -0.00051 0.49143 D37 -2.77891 0.00000 0.00000 -0.00071 -0.00071 -2.77962 D38 -3.04097 0.00000 0.00000 0.00018 0.00018 -3.04079 D39 -0.02864 0.00000 0.00000 -0.00002 -0.00002 -0.02866 D40 -1.84529 0.00014 0.00000 0.00122 0.00122 -1.84407 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009839 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-4.916235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528919 -2.035393 0.552243 2 1 0 -0.534017 -3.119744 0.564748 3 6 0 -0.985566 -1.329403 -0.558166 4 6 0 -1.413778 0.086717 -0.401727 5 6 0 -0.729019 0.838297 0.683313 6 6 0 0.263652 0.062562 1.458862 7 6 0 0.121952 -1.312642 1.573172 8 1 0 0.612389 -1.854169 2.382644 9 6 0 -0.990278 2.122583 0.969047 10 1 0 -0.490640 2.668470 1.755715 11 1 0 -1.712388 2.720333 0.433519 12 6 0 -2.362816 0.605922 -1.192488 13 1 0 -2.719565 1.623253 -1.105664 14 1 0 -2.848975 0.052613 -1.983210 15 1 0 -1.304266 -1.850289 -1.463119 16 1 0 0.845431 0.620987 2.192861 17 16 0 1.628769 0.020088 -0.424440 18 8 0 0.751886 -0.855559 -1.217840 19 8 0 1.981210 1.390744 -0.601670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084435 0.000000 3 C 1.392823 2.161054 0.000000 4 C 2.489254 3.462578 1.487694 0.000000 5 C 2.883629 3.964615 2.511178 1.486970 0.000000 6 C 2.418996 3.400410 2.750730 2.505224 1.479404 7 C 1.410070 2.170905 2.401974 2.866513 2.478415 8 H 2.164669 2.494127 3.387802 3.952861 3.454920 9 C 4.204205 5.277653 3.774734 2.490608 1.341376 10 H 4.855527 5.909628 4.645642 3.488867 2.134573 11 H 4.902207 5.959218 4.232267 2.778982 2.138100 12 C 3.658389 4.506992 2.458591 1.339982 2.498384 13 H 4.575290 5.482966 3.467664 2.135779 2.789063 14 H 4.021312 4.681343 2.722685 2.135894 3.495977 15 H 2.167282 2.513374 1.091710 2.211456 3.488062 16 H 3.411279 4.306588 3.837281 3.481574 2.191997 17 S 3.136006 3.938868 2.945124 3.043361 2.730521 18 O 2.483076 3.155582 1.917925 2.498805 2.945609 19 O 4.401214 5.294469 4.025277 3.642308 3.049873 6 7 8 9 10 6 C 0.000000 7 C 1.387203 0.000000 8 H 2.156119 1.090424 0.000000 9 C 2.460883 3.660983 4.514571 0.000000 10 H 2.729072 4.032102 4.697231 1.080036 0.000000 11 H 3.466960 4.574768 5.489057 1.079601 1.800989 12 C 3.771370 4.183759 5.261698 2.975963 4.055990 13 H 4.232273 4.885680 5.946653 2.746669 3.774663 14 H 4.640733 4.830961 5.888764 4.056519 5.136537 15 H 3.828229 3.397385 4.296915 4.668804 5.607323 16 H 1.090441 2.155542 2.493336 2.668771 2.483620 17 S 2.326408 2.834981 3.524994 3.636165 4.032232 18 O 2.871594 2.897497 3.739006 4.084965 4.775425 19 O 2.993303 3.936378 4.616195 3.439837 3.646901 11 12 13 14 15 11 H 0.000000 12 C 2.745486 0.000000 13 H 2.141746 1.081560 0.000000 14 H 3.774803 1.080621 1.803813 0.000000 15 H 4.965319 2.688260 3.767803 2.505525 0.000000 16 H 3.747663 4.664083 4.959235 5.604575 4.908625 17 S 4.380725 4.106806 4.684252 4.741415 3.630408 18 O 4.646143 3.440631 4.267092 3.791671 2.297262 19 O 4.059815 4.453715 4.733430 5.199033 4.694758 16 17 18 19 16 H 0.000000 17 S 2.797313 0.000000 18 O 3.717771 1.471451 0.000000 19 O 3.113185 1.426297 2.633778 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 -0.394641 -2.055376 0.578185 2 1 0 -0.330752 -3.137670 0.601777 3 6 0 -0.904037 -1.391710 -0.535377 4 6 0 -1.420076 -0.004010 -0.389682 5 6 0 -0.775820 0.801073 0.681699 6 6 0 0.270265 0.098220 1.456515 7 6 0 0.217117 -1.281899 1.586045 8 1 0 0.747392 -1.782523 2.396729 9 6 0 -1.115844 2.069188 0.956580 10 1 0 -0.645640 2.654064 1.733307 11 1 0 -1.878707 2.614158 0.421242 12 6 0 -2.406444 0.445449 -1.177473 13 1 0 -2.826390 1.438974 -1.097941 14 1 0 -2.862758 -0.146022 -1.958293 15 1 0 -1.196205 -1.941427 -1.432194 16 1 0 0.821226 0.700255 2.179742 17 16 0 1.620282 0.122251 -0.437963 18 8 0 0.794499 -0.815705 -1.214809 19 8 0 1.883526 1.510526 -0.632180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957089 1.1015536 0.9362867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5546823780 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000725 -0.000467 -0.000011 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) = 0.953545967849E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0003 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 0.000024506 0.000002105 0.000008825 2 1 -0.000002002 -0.000000310 0.000003338 3 6 -0.000037071 0.000006014 0.000005445 4 6 0.000007622 0.000004874 -0.000008964 5 6 0.000006836 -0.000011956 -0.000001672 6 6 -0.000004802 -0.000004370 0.000014136 7 6 -0.000006623 -0.000019988 -0.000002725 8 1 0.000000119 -0.000001177 0.000000476 9 6 0.000000774 0.000000902 0.000000754 10 1 0.000000984 0.000000239 -0.000000398 11 1 -0.000000111 0.000000186 -0.000000061 12 6 0.000001971 0.000000925 -0.000002773 13 1 0.000000121 0.000000053 -0.000000342 14 1 0.000000262 0.000000265 -0.000000192 15 1 -0.000003710 -0.000006416 0.000003909 16 1 -0.000000858 0.000001659 0.000000559 17 16 -0.000032149 0.000029989 0.000034089 18 8 0.000017645 -0.000011458 -0.000032799 19 8 0.000026485 0.000008464 -0.000021605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037071 RMS 0.000012656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062324 RMS 0.000012754 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.06394 -0.00165 0.00948 0.01081 0.01338 Eigenvalues --- 0.01676 0.01806 0.01925 0.01987 0.02135 Eigenvalues --- 0.02432 0.02885 0.04068 0.04411 0.04564 Eigenvalues --- 0.04833 0.06633 0.07824 0.08230 0.08539 Eigenvalues --- 0.08595 0.10203 0.10448 0.10684 0.10805 Eigenvalues --- 0.10916 0.13729 0.14574 0.14876 0.15699 Eigenvalues --- 0.17923 0.19768 0.26026 0.26388 0.26849 Eigenvalues --- 0.26902 0.27272 0.27934 0.28009 0.28067 Eigenvalues --- 0.31179 0.36951 0.37425 0.39263 0.45791 Eigenvalues --- 0.50301 0.57528 0.60940 0.72093 0.75604 Eigenvalues --- 0.77188 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 R18 1 0.76637 0.20053 -0.19227 0.18785 -0.17743 D11 D37 D30 D1 R3 1 -0.16484 -0.16289 0.16289 0.14440 0.13935 RFO step: Lambda0=8.656883280D-09 Lambda=-1.64997357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15142716 RMS(Int)= 0.00973641 Iteration 2 RMS(Cart)= 0.01805713 RMS(Int)= 0.00117144 Iteration 3 RMS(Cart)= 0.00017800 RMS(Int)= 0.00116750 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04928 0.00000 0.00000 -0.00015 -0.00015 2.04914 R2 2.63205 0.00002 0.00000 0.00465 0.00510 2.63715 R3 2.66465 -0.00002 0.00000 -0.00625 -0.00500 2.65964 R4 2.81134 -0.00001 0.00000 0.00086 0.00021 2.81155 R5 2.06303 0.00000 0.00000 -0.00016 -0.00016 2.06287 R6 3.62435 0.00002 0.00000 -0.02849 -0.02849 3.59586 R7 2.80997 0.00001 0.00000 0.00152 0.00028 2.81024 R8 2.53220 0.00000 0.00000 -0.00167 -0.00167 2.53053 R9 2.79567 0.00001 0.00000 0.00129 0.00088 2.79655 R10 2.53483 0.00000 0.00000 0.00105 0.00105 2.53588 R11 2.62143 0.00000 0.00000 0.00253 0.00327 2.62471 R12 2.06063 0.00000 0.00000 0.00032 0.00032 2.06096 R13 2.06060 0.00000 0.00000 0.00029 0.00029 2.06090 R14 2.04097 0.00000 0.00000 0.00060 0.00060 2.04158 R15 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R16 2.04385 0.00000 0.00000 -0.00057 -0.00057 2.04328 R17 2.04208 0.00000 0.00000 -0.00024 -0.00024 2.04184 R18 2.78064 0.00003 0.00000 0.00512 0.00512 2.78576 R19 2.69531 0.00002 0.00000 -0.00088 -0.00088 2.69443 A1 2.11121 0.00000 0.00000 0.00037 0.00100 2.11221 A2 2.10174 -0.00001 0.00000 0.00034 0.00102 2.10276 A3 2.05867 0.00002 0.00000 0.00045 -0.00086 2.05781 A4 2.08636 0.00000 0.00000 -0.02081 -0.02355 2.06281 A5 2.11148 -0.00002 0.00000 -0.00238 -0.00133 2.11015 A6 1.67341 0.00003 0.00000 0.03723 0.03755 1.71096 A7 2.04577 0.00002 0.00000 0.01291 0.01393 2.05969 A8 1.63258 -0.00003 0.00000 0.01341 0.01379 1.64637 A9 1.66818 0.00000 0.00000 -0.01681 -0.01700 1.65117 A10 2.01010 -0.00002 0.00000 -0.00558 -0.01124 1.99886 A11 2.10672 0.00001 0.00000 0.00117 0.00358 2.11030 A12 2.16630 0.00001 0.00000 0.00391 0.00631 2.17261 A13 2.01141 0.00001 0.00000 0.00317 -0.00217 2.00924 A14 2.15277 0.00000 0.00000 -0.00450 -0.00199 2.15078 A15 2.11889 -0.00001 0.00000 0.00172 0.00422 2.12311 A16 2.08803 0.00000 0.00000 0.01558 0.01272 2.10075 A17 2.02900 0.00000 0.00000 -0.00319 -0.00182 2.02718 A18 2.10216 0.00000 0.00000 -0.00463 -0.00343 2.09873 A19 2.08934 -0.00001 0.00000 0.00105 0.00004 2.08938 A20 2.08350 0.00001 0.00000 0.00183 0.00239 2.08589 A21 2.10314 0.00001 0.00000 -0.00268 -0.00220 2.10094 A22 2.15193 0.00000 0.00000 0.00041 0.00041 2.15234 A23 2.15883 0.00000 0.00000 0.00006 0.00005 2.15888 A24 1.97239 0.00000 0.00000 -0.00049 -0.00049 1.97190 A25 2.15400 0.00000 0.00000 0.00062 0.00062 2.15462 A26 2.15562 0.00000 0.00000 -0.00008 -0.00008 2.15553 A27 1.97357 0.00000 0.00000 -0.00053 -0.00053 1.97303 A28 2.28119 -0.00001 0.00000 0.00779 0.00779 2.28898 A29 2.09604 0.00001 0.00000 0.00001 0.00001 2.09605 D1 2.77176 0.00000 0.00000 -0.03797 -0.03736 2.73440 D2 -0.06303 0.00000 0.00000 -0.00134 -0.00139 -0.06442 D3 -1.81056 -0.00001 0.00000 -0.00430 -0.00457 -1.81513 D4 -0.53204 0.00001 0.00000 -0.02987 -0.02897 -0.56101 D5 2.91636 0.00000 0.00000 0.00675 0.00700 2.92336 D6 1.16882 -0.00001 0.00000 0.00379 0.00382 1.17264 D7 3.00264 0.00000 0.00000 -0.02818 -0.02790 2.97473 D8 -0.01096 0.00000 0.00000 -0.02971 -0.02979 -0.04075 D9 0.02233 -0.00001 0.00000 -0.03623 -0.03624 -0.01391 D10 -2.99126 -0.00001 0.00000 -0.03777 -0.03813 -3.02939 D11 0.51257 -0.00001 0.00000 0.15716 0.15664 0.66922 D12 -2.61666 0.00000 0.00000 0.19934 0.19892 -2.41774 D13 -2.92447 -0.00001 0.00000 0.11952 0.11932 -2.80514 D14 0.22948 0.00000 0.00000 0.16170 0.16160 0.39108 D15 -1.21185 -0.00002 0.00000 0.10931 0.10937 -1.10248 D16 1.94210 -0.00002 0.00000 0.15150 0.15164 2.09375 D17 -1.12000 -0.00004 0.00000 0.10115 0.10204 -1.01796 D18 0.97781 -0.00003 0.00000 0.08703 0.08612 1.06393 D19 3.03383 -0.00002 0.00000 0.09996 0.09998 3.13381 D20 -0.01366 -0.00001 0.00000 -0.20784 -0.20754 -0.22120 D21 -3.13916 0.00000 0.00000 -0.23528 -0.23504 2.90899 D22 3.11509 -0.00001 0.00000 -0.25168 -0.25157 2.86353 D23 -0.01040 -0.00001 0.00000 -0.27912 -0.27907 -0.28947 D24 3.12199 0.00000 0.00000 -0.04083 -0.04113 3.08086 D25 -0.02169 0.00000 0.00000 -0.03937 -0.03967 -0.06136 D26 -0.00609 0.00000 0.00000 0.00536 0.00566 -0.00043 D27 3.13342 0.00000 0.00000 0.00682 0.00712 3.14054 D28 -0.47573 0.00001 0.00000 0.15042 0.15050 -0.32523 D29 3.04059 0.00000 0.00000 0.12986 0.12967 -3.11292 D30 2.65010 0.00000 0.00000 0.17721 0.17746 2.82757 D31 -0.11676 0.00000 0.00000 0.15666 0.15663 0.03987 D32 -3.13879 0.00000 0.00000 0.00578 0.00583 -3.13296 D33 -0.00757 0.00000 0.00000 0.00239 0.00244 -0.00513 D34 0.01986 0.00000 0.00000 -0.02331 -0.02336 -0.00350 D35 -3.13210 0.00000 0.00000 -0.02670 -0.02675 3.12434 D36 0.49143 0.00000 0.00000 -0.02190 -0.02262 0.46881 D37 -2.77962 -0.00001 0.00000 -0.02001 -0.02037 -2.80000 D38 -3.04079 0.00000 0.00000 0.00009 -0.00039 -3.04118 D39 -0.02866 0.00000 0.00000 0.00199 0.00186 -0.02680 D40 -1.84407 -0.00006 0.00000 -0.20878 -0.20878 -2.05285 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.458804 0.001800 NO RMS Displacement 0.164019 0.001200 NO Predicted change in Energy=-4.672388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506785 -2.038528 0.481288 2 1 0 -0.479387 -3.122168 0.452980 3 6 0 -0.925042 -1.300501 -0.626796 4 6 0 -1.443407 0.075491 -0.399829 5 6 0 -0.719666 0.842689 0.648562 6 6 0 0.191752 0.042249 1.496284 7 6 0 0.055431 -1.338273 1.564983 8 1 0 0.486853 -1.894238 2.398134 9 6 0 -0.859557 2.166294 0.819680 10 1 0 -0.328678 2.726320 1.575792 11 1 0 -1.502551 2.784315 0.211051 12 6 0 -2.518660 0.523220 -1.060554 13 1 0 -2.962354 1.494127 -0.888516 14 1 0 -3.032060 -0.047767 -1.820729 15 1 0 -1.177180 -1.794766 -1.566890 16 1 0 0.710204 0.583232 2.288735 17 16 0 1.650146 0.070145 -0.315587 18 8 0 0.786258 -0.713848 -1.216811 19 8 0 2.159745 1.397378 -0.423979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084356 0.000000 3 C 1.395520 2.164023 0.000000 4 C 2.474410 3.446976 1.487807 0.000000 5 C 2.893909 3.976943 2.502395 1.487117 0.000000 6 C 2.418223 3.398888 2.749122 2.504015 1.479871 7 C 1.407422 2.169069 2.401385 2.847056 2.489417 8 H 2.163893 2.495006 3.390601 3.928655 3.465178 9 C 4.233141 5.314774 3.757026 2.489887 1.341932 10 H 4.892181 5.957200 4.628426 3.488924 2.135578 11 H 4.931977 5.999328 4.209659 2.777481 2.138747 12 C 3.603814 4.442778 2.460432 1.339100 2.501903 13 H 4.515068 5.410630 3.468297 2.135074 2.795824 14 H 3.954672 4.597590 2.726599 2.134940 3.498211 15 H 2.168843 2.515708 1.091626 2.220534 3.474725 16 H 3.409040 4.302919 3.837030 3.481984 2.191349 17 S 3.119914 3.913626 2.933788 3.094704 2.672530 18 O 2.512027 3.192188 1.902846 2.502383 2.858361 19 O 4.442448 5.306635 4.103120 3.838056 3.122345 6 7 8 9 10 6 C 0.000000 7 C 1.388936 0.000000 8 H 2.156478 1.090579 0.000000 9 C 2.464672 3.697928 4.559853 0.000000 10 H 2.735216 4.082717 4.763496 1.080355 0.000000 11 H 3.470074 4.610442 5.534431 1.079732 1.801072 12 C 3.757005 4.121231 5.180708 2.997932 4.074309 13 H 4.212316 4.811359 5.846376 2.791325 3.811477 14 H 4.626407 4.760363 5.795776 4.073524 5.151717 15 H 3.825131 3.396519 4.301199 4.635363 5.571052 16 H 1.090612 2.155163 2.489923 2.669898 2.486039 17 S 2.326063 2.839595 3.546312 3.461398 3.814226 18 O 2.878541 2.943193 3.814550 3.892456 4.569077 19 O 3.065418 3.983453 4.647325 3.354714 3.457951 11 12 13 14 15 11 H 0.000000 12 C 2.786038 0.000000 13 H 2.237109 1.081260 0.000000 14 H 3.806339 1.080496 1.803142 0.000000 15 H 4.922898 2.725620 3.803138 2.560668 0.000000 16 H 3.749376 4.652623 4.940884 5.593782 4.907436 17 S 4.193276 4.259014 4.861186 4.919594 3.610737 18 O 4.417531 3.532313 4.362914 3.922745 2.268485 19 O 3.967275 4.801756 5.144031 5.567243 4.757215 16 17 18 19 16 H 0.000000 17 S 2.815890 0.000000 18 O 3.738589 1.474161 0.000000 19 O 3.181638 1.425829 2.640516 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 -0.739863 -1.970688 0.510660 2 1 0 -0.845322 -3.049772 0.493859 3 6 0 -1.126759 -1.193176 -0.581705 4 6 0 -1.461503 0.236742 -0.343269 5 6 0 -0.593140 0.915901 0.654832 6 6 0 0.260506 0.015200 1.461085 7 6 0 -0.037721 -1.338181 1.553621 8 1 0 0.368954 -1.938022 2.368587 9 6 0 -0.562216 2.247580 0.817486 10 1 0 0.073698 2.742981 1.536763 11 1 0 -1.158594 2.935883 0.237492 12 6 0 -2.509783 0.808218 -0.949663 13 1 0 -2.822558 1.826699 -0.765300 14 1 0 -3.129925 0.299794 -1.673819 15 1 0 -1.488689 -1.658109 -1.500667 16 1 0 0.883823 0.493399 2.217549 17 16 0 1.608565 -0.143681 -0.427846 18 8 0 0.607454 -0.821724 -1.271164 19 8 0 2.268101 1.111281 -0.579738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524156 1.0777154 0.9061020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1535422685 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995687 -0.006115 -0.011580 0.091848 Ang= -10.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105425203803E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0003 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 0.000306716 -0.000431968 -0.001883754 2 1 -0.000037672 0.000095045 -0.000150906 3 6 0.000118213 -0.001059734 -0.000253352 4 6 -0.000628552 0.000376433 0.000510054 5 6 -0.000325302 0.000770365 0.000919214 6 6 -0.000279534 0.000168323 -0.000566938 7 6 0.000574924 0.002270670 0.000871449 8 1 0.000066513 0.000086967 -0.000112498 9 6 -0.000756502 -0.000516800 0.000107745 10 1 -0.000084519 -0.000001074 0.000026052 11 1 -0.000057322 -0.000136864 0.000067559 12 6 0.000938337 0.000564176 -0.000355524 13 1 0.000144377 0.000027799 0.000008527 14 1 -0.000034463 -0.000072463 0.000054463 15 1 -0.000516656 0.000701090 -0.000106366 16 1 0.000161054 -0.000168204 -0.000322015 17 16 0.002847231 -0.000152313 -0.003407867 18 8 -0.000118916 -0.001365086 0.003004959 19 8 -0.002317928 -0.001156362 0.001589199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407867 RMS 0.001001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508945 RMS 0.000957461 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06393 0.00220 0.00999 0.01093 0.01350 Eigenvalues --- 0.01676 0.01806 0.01925 0.01988 0.02134 Eigenvalues --- 0.02432 0.02885 0.04075 0.04411 0.04565 Eigenvalues --- 0.04885 0.06636 0.07812 0.08270 0.08539 Eigenvalues --- 0.08595 0.10205 0.10458 0.10684 0.10806 Eigenvalues --- 0.10923 0.13699 0.14560 0.14848 0.15656 Eigenvalues --- 0.17902 0.19923 0.26016 0.26395 0.26849 Eigenvalues --- 0.26902 0.27258 0.27934 0.28011 0.28068 Eigenvalues --- 0.31228 0.36945 0.37415 0.39203 0.45781 Eigenvalues --- 0.50302 0.57495 0.60953 0.72080 0.75593 Eigenvalues --- 0.77195 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 R18 1 0.76650 0.19850 -0.19406 0.18589 -0.17748 D11 D37 D30 D1 R3 1 -0.16642 -0.16454 0.16062 0.14244 0.13969 RFO step: Lambda0=6.195066057D-07 Lambda=-1.52665939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09861282 RMS(Int)= 0.00239135 Iteration 2 RMS(Cart)= 0.00360052 RMS(Int)= 0.00043085 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00043084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 -0.00009 0.00000 -0.00028 -0.00028 2.04886 R2 2.63715 -0.00130 0.00000 -0.00416 -0.00403 2.63312 R3 2.65964 0.00215 0.00000 0.00437 0.00484 2.66448 R4 2.81155 0.00139 0.00000 0.00129 0.00102 2.81256 R5 2.06287 -0.00011 0.00000 -0.00014 -0.00014 2.06273 R6 3.59586 -0.00082 0.00000 0.01669 0.01669 3.61255 R7 2.81024 -0.00049 0.00000 0.00026 -0.00020 2.81004 R8 2.53053 -0.00052 0.00000 0.00087 0.00087 2.53141 R9 2.79655 -0.00085 0.00000 -0.00148 -0.00159 2.79496 R10 2.53588 -0.00053 0.00000 -0.00085 -0.00085 2.53504 R11 2.62471 -0.00038 0.00000 -0.00367 -0.00336 2.62135 R12 2.06096 -0.00024 0.00000 -0.00045 -0.00045 2.06051 R13 2.06090 -0.00010 0.00000 -0.00017 -0.00017 2.06072 R14 2.04158 -0.00002 0.00000 -0.00039 -0.00039 2.04118 R15 2.04040 -0.00008 0.00000 -0.00022 -0.00022 2.04018 R16 2.04328 -0.00003 0.00000 0.00039 0.00039 2.04368 R17 2.04184 0.00002 0.00000 0.00012 0.00012 2.04197 R18 2.78576 -0.00150 0.00000 -0.00458 -0.00458 2.78119 R19 2.69443 -0.00203 0.00000 -0.00059 -0.00059 2.69384 A1 2.11221 0.00017 0.00000 -0.00048 -0.00022 2.11199 A2 2.10276 0.00074 0.00000 -0.00077 -0.00050 2.10226 A3 2.05781 -0.00089 0.00000 0.00060 0.00006 2.05787 A4 2.06281 -0.00041 0.00000 0.01638 0.01530 2.07811 A5 2.11015 0.00140 0.00000 0.00375 0.00417 2.11432 A6 1.71096 -0.00261 0.00000 -0.03524 -0.03510 1.67587 A7 2.05969 -0.00094 0.00000 -0.01241 -0.01204 2.04765 A8 1.64637 0.00255 0.00000 0.00000 0.00026 1.64663 A9 1.65117 -0.00005 0.00000 0.01226 0.01223 1.66340 A10 1.99886 0.00124 0.00000 0.01223 0.01012 2.00898 A11 2.11030 -0.00012 0.00000 -0.00416 -0.00324 2.10707 A12 2.17261 -0.00111 0.00000 -0.00683 -0.00591 2.16670 A13 2.00924 -0.00044 0.00000 0.00407 0.00216 2.01140 A14 2.15078 -0.00043 0.00000 -0.00123 -0.00032 2.15046 A15 2.12311 0.00086 0.00000 -0.00270 -0.00179 2.12132 A16 2.10075 -0.00016 0.00000 -0.00477 -0.00571 2.09504 A17 2.02718 0.00020 0.00000 0.00062 0.00108 2.02826 A18 2.09873 -0.00009 0.00000 0.00125 0.00169 2.10042 A19 2.08938 0.00096 0.00000 0.00248 0.00212 2.09150 A20 2.08589 -0.00045 0.00000 -0.00324 -0.00304 2.08284 A21 2.10094 -0.00045 0.00000 0.00074 0.00091 2.10185 A22 2.15234 0.00010 0.00000 -0.00018 -0.00018 2.15216 A23 2.15888 -0.00014 0.00000 -0.00029 -0.00029 2.15859 A24 1.97190 0.00004 0.00000 0.00050 0.00050 1.97239 A25 2.15462 -0.00012 0.00000 -0.00081 -0.00081 2.15381 A26 2.15553 0.00002 0.00000 0.00029 0.00029 2.15583 A27 1.97303 0.00010 0.00000 0.00051 0.00051 1.97354 A28 2.28898 0.00118 0.00000 -0.00117 -0.00117 2.28782 A29 2.09605 0.00043 0.00000 0.00452 0.00452 2.10057 D1 2.73440 0.00002 0.00000 0.02645 0.02669 2.76109 D2 -0.06442 0.00003 0.00000 0.00350 0.00344 -0.06098 D3 -1.81513 0.00140 0.00000 0.01027 0.01013 -1.80500 D4 -0.56101 0.00019 0.00000 0.02163 0.02196 -0.53905 D5 2.92336 0.00020 0.00000 -0.00131 -0.00129 2.92207 D6 1.17264 0.00156 0.00000 0.00546 0.00540 1.17804 D7 2.97473 0.00093 0.00000 0.01771 0.01775 2.99248 D8 -0.04075 0.00041 0.00000 0.01785 0.01781 -0.02293 D9 -0.01391 0.00082 0.00000 0.02247 0.02243 0.00851 D10 -3.02939 0.00030 0.00000 0.02261 0.02249 -3.00690 D11 0.66922 -0.00062 0.00000 -0.09784 -0.09798 0.57123 D12 -2.41774 -0.00066 0.00000 -0.12168 -0.12184 -2.53958 D13 -2.80514 -0.00017 0.00000 -0.07256 -0.07264 -2.87778 D14 0.39108 -0.00021 0.00000 -0.09640 -0.09650 0.29459 D15 -1.10248 0.00102 0.00000 -0.06038 -0.06037 -1.16285 D16 2.09375 0.00098 0.00000 -0.08422 -0.08423 2.00952 D17 -1.01796 0.00152 0.00000 -0.07536 -0.07498 -1.09293 D18 1.06393 0.00118 0.00000 -0.06444 -0.06484 0.99908 D19 3.13381 0.00057 0.00000 -0.07540 -0.07538 3.05843 D20 -0.22120 0.00112 0.00000 0.12386 0.12389 -0.09731 D21 2.90899 0.00088 0.00000 0.13806 0.13813 3.04712 D22 2.86353 0.00119 0.00000 0.14879 0.14878 3.01231 D23 -0.28947 0.00096 0.00000 0.16299 0.16303 -0.12644 D24 3.08086 0.00014 0.00000 0.02472 0.02456 3.10542 D25 -0.06136 0.00014 0.00000 0.02368 0.02353 -0.03783 D26 -0.00043 0.00002 0.00000 -0.00222 -0.00206 -0.00250 D27 3.14054 0.00001 0.00000 -0.00325 -0.00310 3.13743 D28 -0.32523 -0.00058 0.00000 -0.08503 -0.08489 -0.41012 D29 -3.11292 -0.00043 0.00000 -0.07657 -0.07656 3.09370 D30 2.82757 -0.00034 0.00000 -0.09899 -0.09889 2.72868 D31 0.03987 -0.00020 0.00000 -0.09054 -0.09055 -0.05068 D32 -3.13296 0.00006 0.00000 -0.00292 -0.00292 -3.13588 D33 -0.00513 0.00022 0.00000 -0.00014 -0.00014 -0.00527 D34 -0.00350 -0.00020 0.00000 0.01223 0.01223 0.00873 D35 3.12434 -0.00004 0.00000 0.01501 0.01501 3.13934 D36 0.46881 -0.00020 0.00000 0.00857 0.00836 0.47717 D37 -2.80000 0.00033 0.00000 0.00814 0.00800 -2.79199 D38 -3.04118 -0.00030 0.00000 -0.00042 -0.00053 -3.04171 D39 -0.02680 0.00023 0.00000 -0.00085 -0.00088 -0.02769 D40 -2.05285 0.00451 0.00000 0.17354 0.17354 -1.87931 Item Value Threshold Converged? Maximum Force 0.004509 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.268341 0.001800 NO RMS Displacement 0.098529 0.001200 NO Predicted change in Energy=-9.282522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516515 -2.038111 0.520536 2 1 0 -0.505280 -3.122250 0.515201 3 6 0 -0.962074 -1.319410 -0.586929 4 6 0 -1.425168 0.082711 -0.400455 5 6 0 -0.725491 0.841130 0.670269 6 6 0 0.234156 0.055247 1.475867 7 6 0 0.099109 -1.322263 1.567730 8 1 0 0.569047 -1.869957 2.385259 9 6 0 -0.938184 2.144391 0.906595 10 1 0 -0.427107 2.698025 1.680551 11 1 0 -1.628175 2.750865 0.339431 12 6 0 -2.428035 0.576193 -1.138804 13 1 0 -2.820354 1.576662 -1.017470 14 1 0 -2.927089 0.017090 -1.917240 15 1 0 -1.257573 -1.826420 -1.507313 16 1 0 0.790191 0.606084 2.235028 17 16 0 1.646512 0.028573 -0.381241 18 8 0 0.773475 -0.816888 -1.211314 19 8 0 2.033617 1.393701 -0.517904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084210 0.000000 3 C 1.393389 2.161848 0.000000 4 C 2.484303 3.457802 1.488345 0.000000 5 C 2.890696 3.972521 2.510866 1.487009 0.000000 6 C 2.420395 3.400901 2.752412 2.504934 1.479027 7 C 1.409982 2.170957 2.401806 2.858518 2.483077 8 H 2.164235 2.493899 3.388412 3.943350 3.459337 9 C 4.221394 5.298877 3.772148 2.489188 1.341483 10 H 4.876948 5.936308 4.644076 3.488063 2.134892 11 H 4.919642 5.982079 4.227171 2.776273 2.138079 12 C 3.638943 4.484552 2.459049 1.339563 2.498318 13 H 4.554088 5.457877 3.467824 2.135215 2.788893 14 H 3.997183 4.651601 2.723462 2.135582 3.495894 15 H 2.169366 2.517079 1.091552 2.213143 3.484364 16 H 3.411559 4.305406 3.839453 3.482456 2.191120 17 S 3.124592 3.919375 2.943482 3.072217 2.718882 18 O 2.480880 3.151312 1.911679 2.510140 2.921691 19 O 4.399872 5.282719 4.042264 3.700768 3.054467 6 7 8 9 10 6 C 0.000000 7 C 1.387159 0.000000 8 H 2.155355 1.090488 0.000000 9 C 2.462310 3.678419 4.535767 0.000000 10 H 2.731930 4.056150 4.728150 1.080147 0.000000 11 H 3.467870 4.591579 5.510462 1.079617 1.801099 12 C 3.767645 4.161240 5.233085 2.977005 4.056433 13 H 4.226283 4.859042 5.911496 2.750801 3.776825 14 H 4.637682 4.805909 5.856228 4.056500 5.136285 15 H 3.829528 3.398625 4.300064 4.657928 5.596673 16 H 1.090377 2.154391 2.490432 2.668033 2.483038 17 S 2.333305 2.831555 3.524042 3.579925 3.959402 18 O 2.876183 2.904008 3.753143 4.022995 4.707324 19 O 3.000774 3.933021 4.607037 3.379990 3.548187 11 12 13 14 15 11 H 0.000000 12 C 2.748482 0.000000 13 H 2.154351 1.081468 0.000000 14 H 3.775350 1.080562 1.803674 0.000000 15 H 4.949681 2.697838 3.776664 2.520685 0.000000 16 H 3.747248 4.662683 4.955482 5.604142 4.910756 17 S 4.319007 4.180398 4.770143 4.824650 3.625293 18 O 4.571826 3.492221 4.322298 3.858500 2.287341 19 O 3.998204 4.578229 4.883040 5.334960 4.709569 16 17 18 19 16 H 0.000000 17 S 2.812768 0.000000 18 O 3.728592 1.471740 0.000000 19 O 3.121712 1.425518 2.637324 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 -0.503484 -2.027095 0.571993 2 1 0 -0.491076 -3.111089 0.589715 3 6 0 -0.987075 -1.332763 -0.535064 4 6 0 -1.445367 0.072823 -0.363402 5 6 0 -0.710894 0.854603 0.666436 6 6 0 0.276385 0.086841 1.455957 7 6 0 0.146243 -1.288428 1.582080 8 1 0 0.644198 -1.818054 2.394915 9 6 0 -0.917121 2.162562 0.881589 10 1 0 -0.380902 2.733085 1.625693 11 1 0 -1.626624 2.756259 0.325079 12 6 0 -2.473206 0.549685 -1.077948 13 1 0 -2.862458 1.552340 -0.965084 14 1 0 -2.997552 -0.026395 -1.826818 15 1 0 -1.312841 -1.859728 -1.433768 16 1 0 0.857041 0.654270 2.183820 17 16 0 1.625277 0.020718 -0.446787 18 8 0 0.725776 -0.842966 -1.228430 19 8 0 2.005836 1.382771 -0.625920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3154710 1.0961690 0.9233722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4634427838 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998103 0.009308 0.003623 -0.060750 Ang= 7.06 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) = 0.963610245213E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0003 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 -0.000236969 0.000079975 -0.000071210 2 1 0.000009542 -0.000020102 -0.000017652 3 6 0.000030330 0.000125527 0.000212705 4 6 0.000087199 -0.000226752 0.000287731 5 6 0.000222494 -0.000206100 -0.000111407 6 6 -0.000095867 -0.000304736 -0.000306531 7 6 -0.000186598 0.000192543 0.000273976 8 1 0.000067136 -0.000008564 -0.000014761 9 6 -0.000276113 0.000014682 0.000354631 10 1 0.000016342 0.000002253 -0.000007460 11 1 0.000000038 0.000025081 0.000005420 12 6 0.000194538 0.000110340 -0.000406772 13 1 -0.000021538 -0.000003520 -0.000016774 14 1 -0.000011542 0.000003541 0.000005896 15 1 -0.000059062 0.000004308 0.000033385 16 1 0.000174151 0.000038030 -0.000157739 17 16 -0.000061013 -0.000108000 -0.000342424 18 8 0.000212183 0.000125463 0.000311908 19 8 -0.000065251 0.000156030 -0.000032920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406772 RMS 0.000163600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419376 RMS 0.000142478 Search for a saddle point. Step number 7 out of a maximum of 98 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05273 0.00206 0.01023 0.01108 0.01337 Eigenvalues --- 0.01673 0.01806 0.01924 0.01990 0.02135 Eigenvalues --- 0.02437 0.02885 0.04064 0.04409 0.04563 Eigenvalues --- 0.04879 0.06642 0.07823 0.08277 0.08540 Eigenvalues --- 0.08595 0.10206 0.10455 0.10685 0.10806 Eigenvalues --- 0.10920 0.13727 0.14595 0.14872 0.15711 Eigenvalues --- 0.17938 0.20091 0.26026 0.26398 0.26849 Eigenvalues --- 0.26902 0.27271 0.27934 0.28013 0.28070 Eigenvalues --- 0.31247 0.36976 0.37442 0.39286 0.45802 Eigenvalues --- 0.50305 0.57542 0.61024 0.72105 0.75602 Eigenvalues --- 0.77197 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D4 R18 1 0.77411 0.20078 -0.19467 0.18614 -0.17208 D11 D37 D30 D1 R3 1 -0.16469 -0.16283 0.16271 0.14137 0.13660 RFO step: Lambda0=1.002641884D-07 Lambda=-2.15279648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06796617 RMS(Int)= 0.00094780 Iteration 2 RMS(Cart)= 0.00165036 RMS(Int)= 0.00020009 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00020009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04886 0.00002 0.00000 0.00059 0.00059 2.04945 R2 2.63312 -0.00014 0.00000 -0.00200 -0.00189 2.63124 R3 2.66448 -0.00010 0.00000 0.00050 0.00069 2.66517 R4 2.81256 -0.00027 0.00000 -0.00189 -0.00195 2.81062 R5 2.06273 -0.00001 0.00000 0.00034 0.00034 2.06307 R6 3.61255 0.00014 0.00000 0.01760 0.01760 3.63015 R7 2.81004 -0.00004 0.00000 -0.00005 -0.00024 2.80980 R8 2.53141 0.00015 0.00000 0.00103 0.00103 2.53244 R9 2.79496 -0.00014 0.00000 0.00058 0.00048 2.79543 R10 2.53504 0.00014 0.00000 0.00006 0.00006 2.53509 R11 2.62135 -0.00029 0.00000 -0.00066 -0.00058 2.62077 R12 2.06051 0.00000 0.00000 0.00026 0.00026 2.06078 R13 2.06072 0.00002 0.00000 -0.00012 -0.00012 2.06060 R14 2.04118 0.00000 0.00000 -0.00020 -0.00020 2.04098 R15 2.04018 0.00001 0.00000 -0.00004 -0.00004 2.04014 R16 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R17 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R18 2.78119 -0.00026 0.00000 -0.00203 -0.00203 2.77915 R19 2.69384 0.00013 0.00000 0.00186 0.00186 2.69570 A1 2.11199 -0.00002 0.00000 -0.00078 -0.00070 2.11129 A2 2.10226 -0.00002 0.00000 -0.00060 -0.00051 2.10175 A3 2.05787 0.00003 0.00000 0.00062 0.00044 2.05832 A4 2.07811 0.00009 0.00000 0.00832 0.00794 2.08605 A5 2.11432 -0.00013 0.00000 -0.00350 -0.00337 2.11095 A6 1.67587 0.00038 0.00000 0.00317 0.00325 1.67911 A7 2.04765 0.00003 0.00000 -0.00094 -0.00079 2.04686 A8 1.64663 -0.00032 0.00000 -0.01777 -0.01777 1.62886 A9 1.66340 -0.00004 0.00000 0.00180 0.00177 1.66517 A10 2.00898 -0.00013 0.00000 0.00108 0.00015 2.00913 A11 2.10707 -0.00007 0.00000 -0.00107 -0.00068 2.10639 A12 2.16670 0.00021 0.00000 0.00049 0.00089 2.16758 A13 2.01140 0.00000 0.00000 0.00064 -0.00033 2.01108 A14 2.15046 0.00014 0.00000 0.00293 0.00336 2.15382 A15 2.12132 -0.00014 0.00000 -0.00361 -0.00317 2.11814 A16 2.09504 0.00009 0.00000 -0.00701 -0.00758 2.08746 A17 2.02826 -0.00005 0.00000 0.00067 0.00093 2.02919 A18 2.10042 -0.00004 0.00000 0.00174 0.00195 2.10236 A19 2.09150 -0.00014 0.00000 -0.00322 -0.00344 2.08806 A20 2.08284 0.00007 0.00000 0.00091 0.00103 2.08387 A21 2.10185 0.00006 0.00000 0.00185 0.00195 2.10381 A22 2.15216 -0.00002 0.00000 -0.00040 -0.00040 2.15176 A23 2.15859 0.00003 0.00000 0.00050 0.00050 2.15909 A24 1.97239 -0.00001 0.00000 -0.00010 -0.00010 1.97229 A25 2.15381 0.00003 0.00000 0.00054 0.00054 2.15435 A26 2.15583 -0.00001 0.00000 -0.00034 -0.00034 2.15549 A27 1.97354 -0.00002 0.00000 -0.00020 -0.00020 1.97334 A28 2.28782 -0.00020 0.00000 -0.00865 -0.00865 2.27917 A29 2.10057 0.00042 0.00000 -0.00342 -0.00342 2.09716 D1 2.76109 0.00001 0.00000 0.00774 0.00780 2.76889 D2 -0.06098 0.00003 0.00000 -0.00607 -0.00606 -0.06704 D3 -1.80500 -0.00013 0.00000 -0.00946 -0.00948 -1.81448 D4 -0.53905 -0.00008 0.00000 0.00225 0.00239 -0.53666 D5 2.92207 -0.00006 0.00000 -0.01156 -0.01147 2.91060 D6 1.17804 -0.00022 0.00000 -0.01496 -0.01489 1.16315 D7 2.99248 -0.00012 0.00000 0.00946 0.00952 3.00200 D8 -0.02293 0.00001 0.00000 0.01344 0.01341 -0.00952 D9 0.00851 -0.00003 0.00000 0.01493 0.01492 0.02343 D10 -3.00690 0.00010 0.00000 0.01892 0.01881 -2.98809 D11 0.57123 0.00000 0.00000 -0.05590 -0.05596 0.51528 D12 -2.53958 -0.00006 0.00000 -0.07335 -0.07340 -2.61298 D13 -2.87778 -0.00005 0.00000 -0.04317 -0.04315 -2.92093 D14 0.29459 -0.00011 0.00000 -0.06061 -0.06059 0.23399 D15 -1.16285 -0.00027 0.00000 -0.05074 -0.05068 -1.21354 D16 2.00952 -0.00032 0.00000 -0.06818 -0.06813 1.94139 D17 -1.09293 -0.00030 0.00000 -0.02478 -0.02461 -1.11755 D18 0.99908 -0.00020 0.00000 -0.01880 -0.01898 0.98010 D19 3.05843 -0.00022 0.00000 -0.02209 -0.02208 3.03635 D20 -0.09731 0.00010 0.00000 0.08580 0.08579 -0.01152 D21 3.04712 0.00015 0.00000 0.10091 0.10092 -3.13515 D22 3.01231 0.00015 0.00000 0.10390 0.10390 3.11621 D23 -0.12644 0.00020 0.00000 0.11900 0.11902 -0.00742 D24 3.10542 0.00002 0.00000 0.01496 0.01495 3.12037 D25 -0.03783 0.00004 0.00000 0.01480 0.01479 -0.02304 D26 -0.00250 -0.00003 0.00000 -0.00414 -0.00413 -0.00663 D27 3.13743 -0.00002 0.00000 -0.00430 -0.00429 3.13314 D28 -0.41012 -0.00019 0.00000 -0.07122 -0.07122 -0.48134 D29 3.09370 -0.00016 0.00000 -0.05819 -0.05826 3.03544 D30 2.72868 -0.00024 0.00000 -0.08604 -0.08599 2.64269 D31 -0.05068 -0.00021 0.00000 -0.07301 -0.07304 -0.12371 D32 -3.13588 -0.00001 0.00000 -0.00377 -0.00377 -3.13965 D33 -0.00527 -0.00003 0.00000 -0.00395 -0.00394 -0.00921 D34 0.00873 0.00004 0.00000 0.01225 0.01225 0.02098 D35 3.13934 0.00002 0.00000 0.01208 0.01207 -3.13177 D36 0.47717 0.00013 0.00000 0.01835 0.01816 0.49533 D37 -2.79199 0.00001 0.00000 0.01425 0.01415 -2.77784 D38 -3.04171 0.00010 0.00000 0.00446 0.00433 -3.03738 D39 -0.02769 -0.00002 0.00000 0.00036 0.00032 -0.02737 D40 -1.87931 0.00016 0.00000 0.03030 0.03030 -1.84901 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.190825 0.001800 NO RMS Displacement 0.068047 0.001200 NO Predicted change in Energy=-1.174537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533610 -2.035398 0.554883 2 1 0 -0.542085 -3.119798 0.568965 3 6 0 -0.985426 -1.329752 -0.557179 4 6 0 -1.412826 0.086411 -0.402543 5 6 0 -0.727992 0.837374 0.682757 6 6 0 0.265018 0.061065 1.457059 7 6 0 0.119212 -1.313029 1.575219 8 1 0 0.608908 -1.854563 2.385133 9 6 0 -0.990125 2.120853 0.971937 10 1 0 -0.490235 2.665029 1.759638 11 1 0 -1.712574 2.719765 0.438179 12 6 0 -2.361654 0.604796 -1.194310 13 1 0 -2.719374 1.621809 -1.108379 14 1 0 -2.846882 0.050746 -1.985069 15 1 0 -1.300101 -1.851250 -1.463211 16 1 0 0.850670 0.619667 2.187948 17 16 0 1.629471 0.025583 -0.426494 18 8 0 0.752951 -0.849915 -1.219001 19 8 0 1.981717 1.395979 -0.607734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084524 0.000000 3 C 1.392391 2.160790 0.000000 4 C 2.488324 3.461473 1.487314 0.000000 5 C 2.882179 3.963171 2.510010 1.486882 0.000000 6 C 2.418033 3.399708 2.748661 2.504780 1.479280 7 C 1.410348 2.171238 2.401588 2.866552 2.477596 8 H 2.165148 2.494809 3.387407 3.952964 3.454260 9 C 4.201994 5.275182 3.774241 2.491350 1.341512 10 H 4.852559 5.906319 4.644473 3.489336 2.134601 11 H 4.900525 5.957150 4.232974 2.780506 2.138367 12 C 3.656780 4.504728 2.458133 1.340109 2.499264 13 H 4.573747 5.480593 3.467292 2.136052 2.790897 14 H 4.019276 4.678411 2.722071 2.135926 3.496538 15 H 2.166592 2.512676 1.091730 2.211844 3.487289 16 H 3.410646 4.306329 3.834997 3.481152 2.192070 17 S 3.144784 3.949685 2.948169 3.043000 2.728933 18 O 2.491440 3.166435 1.920991 2.496779 2.942248 19 O 4.410543 5.305321 4.029404 3.644172 3.052855 6 7 8 9 10 6 C 0.000000 7 C 1.386851 0.000000 8 H 2.156203 1.090422 0.000000 9 C 2.460376 3.658705 4.511979 0.000000 10 H 2.728111 4.028695 4.693193 1.080042 0.000000 11 H 3.466651 4.572934 5.486746 1.079595 1.800934 12 C 3.771579 4.183664 5.261663 2.978615 4.058642 13 H 4.233673 4.885954 5.947037 2.750829 3.779271 14 H 4.640288 4.830451 5.888239 4.059160 5.139173 15 H 3.825509 3.396497 4.295821 4.669435 5.607086 16 H 1.090515 2.155407 2.493821 2.668477 2.482938 17 S 2.326105 2.842468 3.532951 3.634288 4.029764 18 O 2.868669 2.902373 3.744309 4.082155 4.772068 19 O 2.998736 3.946255 4.626864 3.442767 3.650409 11 12 13 14 15 11 H 0.000000 12 C 2.749439 0.000000 13 H 2.147323 1.081509 0.000000 14 H 3.779213 1.080610 1.803630 0.000000 15 H 4.967856 2.689119 3.768604 2.506483 0.000000 16 H 3.747309 4.664646 4.961378 5.604430 4.905324 17 S 4.378988 4.105375 4.682452 4.739992 3.630383 18 O 4.644101 3.437668 4.263648 3.789044 2.297245 19 O 4.061296 4.453640 4.733064 5.198276 4.695387 16 17 18 19 16 H 0.000000 17 S 2.791913 0.000000 18 O 3.711674 1.470663 0.000000 19 O 3.114124 1.426502 2.632024 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 -0.431481 -2.053986 0.569455 2 1 0 -0.387114 -3.137426 0.589015 3 6 0 -0.922953 -1.377017 -0.543614 4 6 0 -1.417924 0.017486 -0.393714 5 6 0 -0.764719 0.806571 0.684009 6 6 0 0.268955 0.083556 1.456690 7 6 0 0.190799 -1.295360 1.582536 8 1 0 0.710528 -1.808165 2.392434 9 6 0 -1.087455 2.077292 0.968201 10 1 0 -0.610482 2.649276 1.750391 11 1 0 -1.840992 2.637545 0.435450 12 6 0 -2.395012 0.484941 -1.182812 13 1 0 -2.801329 1.483796 -1.100001 14 1 0 -2.856876 -0.096209 -1.968093 15 1 0 -1.216661 -1.917967 -1.445269 16 1 0 0.830585 0.673819 2.181525 17 16 0 1.623562 0.104531 -0.434173 18 8 0 0.786505 -0.816717 -1.217429 19 8 0 1.907758 1.489458 -0.624219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950268 1.1002659 0.9361245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5101060549 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.006225 0.008851 -0.024118 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954586203540E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0003 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 0.000411115 -0.000067597 -0.000273221 2 1 0.000029687 0.000034657 0.000015952 3 6 -0.000435673 -0.000269658 -0.000054766 4 6 -0.000193009 0.000209060 -0.000140184 5 6 -0.000202304 0.000355310 0.000055215 6 6 0.000141553 0.000372855 0.000472630 7 6 0.000230555 -0.000046094 -0.000219613 8 1 -0.000046807 0.000006579 -0.000011606 9 6 0.000034325 -0.000143538 -0.000184569 10 1 -0.000013568 -0.000001935 0.000001611 11 1 -0.000015249 -0.000044059 0.000003718 12 6 0.000128950 0.000041796 0.000159158 13 1 0.000048199 0.000011796 0.000010217 14 1 0.000000350 -0.000013954 0.000007934 15 1 -0.000098227 0.000051730 0.000001049 16 1 -0.000107753 -0.000008014 0.000108537 17 16 0.000067567 0.000168302 -0.000043196 18 8 0.000071534 -0.000440197 -0.000090643 19 8 -0.000051244 -0.000217038 0.000181780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472630 RMS 0.000174739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698593 RMS 0.000196479 Search for a saddle point. Step number 8 out of a maximum of 98 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05898 0.00220 0.00839 0.01096 0.01378 Eigenvalues --- 0.01666 0.01805 0.01921 0.01964 0.02149 Eigenvalues --- 0.02342 0.02878 0.04031 0.04419 0.04568 Eigenvalues --- 0.04907 0.06640 0.07858 0.08319 0.08541 Eigenvalues --- 0.08595 0.10209 0.10447 0.10684 0.10805 Eigenvalues --- 0.10916 0.13747 0.14628 0.14877 0.15781 Eigenvalues --- 0.17950 0.20657 0.26027 0.26416 0.26849 Eigenvalues --- 0.26902 0.27279 0.27934 0.28018 0.28076 Eigenvalues --- 0.31172 0.36958 0.37487 0.39290 0.45790 Eigenvalues --- 0.50315 0.57586 0.61070 0.72118 0.75604 Eigenvalues --- 0.77198 Eigenvectors required to have negative eigenvalues: R6 D28 D4 D36 R18 1 0.77944 0.19052 0.18400 -0.18249 -0.16847 D11 D37 D30 D1 R3 1 -0.16140 -0.15744 0.15473 0.14056 0.13451 RFO step: Lambda0=2.740209345D-07 Lambda=-2.11899253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423533 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04945 -0.00003 0.00000 -0.00016 -0.00016 2.04929 R2 2.63124 -0.00003 0.00000 0.00095 0.00095 2.63218 R3 2.66517 0.00034 0.00000 -0.00068 -0.00068 2.66449 R4 2.81062 0.00041 0.00000 0.00072 0.00072 2.81133 R5 2.06307 0.00000 0.00000 -0.00003 -0.00003 2.06304 R6 3.63015 -0.00006 0.00000 -0.00656 -0.00656 3.62358 R7 2.80980 0.00008 0.00000 0.00016 0.00016 2.80996 R8 2.53244 -0.00022 0.00000 -0.00024 -0.00024 2.53220 R9 2.79543 0.00019 0.00000 0.00022 0.00022 2.79566 R10 2.53509 -0.00022 0.00000 -0.00024 -0.00024 2.53485 R11 2.62077 0.00031 0.00000 0.00076 0.00076 2.62153 R12 2.06078 0.00001 0.00000 -0.00014 -0.00014 2.06064 R13 2.06060 -0.00003 0.00000 0.00001 0.00001 2.06061 R14 2.04098 -0.00001 0.00000 -0.00001 -0.00001 2.04097 R15 2.04014 -0.00002 0.00000 0.00001 0.00001 2.04015 R16 2.04376 0.00000 0.00000 0.00010 0.00010 2.04385 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.77915 0.00006 0.00000 0.00167 0.00167 2.78082 R19 2.69570 -0.00024 0.00000 -0.00035 -0.00035 2.69535 A1 2.11129 0.00002 0.00000 -0.00014 -0.00013 2.11116 A2 2.10175 0.00003 0.00000 0.00003 0.00003 2.10178 A3 2.05832 -0.00003 0.00000 0.00038 0.00037 2.05869 A4 2.08605 -0.00015 0.00000 0.00036 0.00036 2.08641 A5 2.11095 0.00026 0.00000 0.00035 0.00036 2.11131 A6 1.67911 -0.00070 0.00000 -0.00573 -0.00573 1.67338 A7 2.04686 -0.00008 0.00000 -0.00111 -0.00111 2.04575 A8 1.62886 0.00062 0.00000 0.00372 0.00372 1.63258 A9 1.66517 0.00001 0.00000 0.00352 0.00352 1.66869 A10 2.00913 0.00027 0.00000 0.00093 0.00093 2.01006 A11 2.10639 0.00006 0.00000 0.00034 0.00034 2.10673 A12 2.16758 -0.00033 0.00000 -0.00125 -0.00125 2.16633 A13 2.01108 0.00000 0.00000 0.00036 0.00035 2.01143 A14 2.15382 -0.00020 0.00000 -0.00106 -0.00106 2.15277 A15 2.11814 0.00020 0.00000 0.00074 0.00074 2.11888 A16 2.08746 -0.00019 0.00000 0.00062 0.00061 2.08808 A17 2.02919 0.00011 0.00000 -0.00023 -0.00023 2.02896 A18 2.10236 0.00010 0.00000 -0.00030 -0.00030 2.10206 A19 2.08806 0.00026 0.00000 0.00125 0.00125 2.08931 A20 2.08387 -0.00013 0.00000 -0.00030 -0.00030 2.08357 A21 2.10381 -0.00010 0.00000 -0.00070 -0.00070 2.10311 A22 2.15176 0.00003 0.00000 0.00018 0.00018 2.15193 A23 2.15909 -0.00005 0.00000 -0.00025 -0.00025 2.15883 A24 1.97229 0.00002 0.00000 0.00009 0.00009 1.97238 A25 2.15435 -0.00005 0.00000 -0.00035 -0.00035 2.15400 A26 2.15549 0.00001 0.00000 0.00013 0.00013 2.15562 A27 1.97334 0.00004 0.00000 0.00022 0.00022 1.97356 A28 2.27917 0.00034 0.00000 0.00189 0.00189 2.28106 A29 2.09716 -0.00047 0.00000 -0.00121 -0.00121 2.09594 D1 2.76889 0.00005 0.00000 0.00288 0.00288 2.77177 D2 -0.06704 -0.00005 0.00000 0.00457 0.00457 -0.06247 D3 -1.81448 0.00033 0.00000 0.00392 0.00392 -1.81056 D4 -0.53666 0.00018 0.00000 0.00472 0.00472 -0.53195 D5 2.91060 0.00008 0.00000 0.00640 0.00640 2.91700 D6 1.16315 0.00046 0.00000 0.00575 0.00575 1.16890 D7 3.00200 0.00026 0.00000 0.00063 0.00063 3.00263 D8 -0.00952 0.00004 0.00000 -0.00150 -0.00150 -0.01102 D9 0.02343 0.00013 0.00000 -0.00118 -0.00118 0.02225 D10 -2.98809 -0.00009 0.00000 -0.00331 -0.00331 -2.99140 D11 0.51528 -0.00024 0.00000 -0.00275 -0.00275 0.51253 D12 -2.61298 -0.00019 0.00000 -0.00392 -0.00392 -2.61690 D13 -2.92093 -0.00009 0.00000 -0.00413 -0.00413 -2.92506 D14 0.23399 -0.00004 0.00000 -0.00530 -0.00530 0.22869 D15 -1.21354 0.00023 0.00000 0.00167 0.00167 -1.21186 D16 1.94139 0.00028 0.00000 0.00051 0.00050 1.94189 D17 -1.11755 0.00029 0.00000 -0.00313 -0.00312 -1.12067 D18 0.98010 0.00015 0.00000 -0.00291 -0.00292 0.97718 D19 3.03635 0.00016 0.00000 -0.00312 -0.00311 3.03325 D20 -0.01152 0.00014 0.00000 -0.00218 -0.00218 -0.01370 D21 -3.13515 0.00012 0.00000 -0.00438 -0.00438 -3.13953 D22 3.11621 0.00009 0.00000 -0.00095 -0.00095 3.11526 D23 -0.00742 0.00007 0.00000 -0.00315 -0.00315 -0.01056 D24 3.12037 0.00000 0.00000 0.00176 0.00176 3.12214 D25 -0.02304 -0.00002 0.00000 0.00151 0.00150 -0.02154 D26 -0.00663 0.00005 0.00000 0.00047 0.00047 -0.00616 D27 3.13314 0.00003 0.00000 0.00021 0.00021 3.13335 D28 -0.48134 0.00016 0.00000 0.00567 0.00567 -0.47568 D29 3.03544 0.00009 0.00000 0.00550 0.00550 3.04094 D30 2.64269 0.00017 0.00000 0.00780 0.00780 2.65048 D31 -0.12371 0.00010 0.00000 0.00763 0.00763 -0.11609 D32 -3.13965 0.00000 0.00000 0.00103 0.00103 -3.13861 D33 -0.00921 0.00003 0.00000 0.00186 0.00186 -0.00735 D34 0.02098 -0.00002 0.00000 -0.00129 -0.00129 0.01969 D35 -3.13177 0.00001 0.00000 -0.00046 -0.00046 -3.13223 D36 0.49533 -0.00024 0.00000 -0.00391 -0.00391 0.49143 D37 -2.77784 -0.00002 0.00000 -0.00171 -0.00172 -2.77956 D38 -3.03738 -0.00017 0.00000 -0.00371 -0.00371 -3.04108 D39 -0.02737 0.00005 0.00000 -0.00151 -0.00151 -0.02888 D40 -1.84901 0.00017 0.00000 0.00427 0.00427 -1.84474 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.015495 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy=-1.046486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528800 -2.035539 0.552144 2 1 0 -0.533885 -3.119895 0.564445 3 6 0 -0.985455 -1.329369 -0.558234 4 6 0 -1.413711 0.086723 -0.401677 5 6 0 -0.729028 0.838148 0.683512 6 6 0 0.263548 0.062311 1.459069 7 6 0 0.121892 -1.312965 1.573198 8 1 0 0.612222 -1.854531 2.382711 9 6 0 -0.990015 2.122523 0.969136 10 1 0 -0.490321 2.668346 1.755812 11 1 0 -1.711962 2.720401 0.433530 12 6 0 -2.362538 0.606067 -1.192606 13 1 0 -2.719216 1.623426 -1.105792 14 1 0 -2.848583 0.052854 -1.983466 15 1 0 -1.304558 -1.850324 -1.463011 16 1 0 0.845013 0.620619 2.193410 17 16 0 1.628113 0.020787 -0.424258 18 8 0 0.751662 -0.855508 -1.217598 19 8 0 1.980685 1.391298 -0.602527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084438 0.000000 3 C 1.392892 2.161089 0.000000 4 C 2.489345 3.462641 1.487693 0.000000 5 C 2.883647 3.964639 2.511139 1.486965 0.000000 6 C 2.418947 3.400395 2.750690 2.505229 1.479398 7 C 1.409987 2.170857 2.401976 2.866590 2.478486 8 H 2.164641 2.494152 3.387850 3.952935 3.454960 9 C 4.204293 5.277762 3.774710 2.490608 1.341385 10 H 4.855598 5.909737 4.645610 3.488866 2.134581 11 H 4.902336 5.959367 4.232262 2.778990 2.138113 12 C 3.658528 4.507104 2.458597 1.339985 2.498406 13 H 4.575444 5.483106 3.467671 2.135784 2.789107 14 H 4.021455 4.681454 2.722696 2.135898 3.495994 15 H 2.167246 2.513230 1.091715 2.211446 3.488076 16 H 3.411201 4.306545 3.837266 3.481574 2.191966 17 S 3.135938 3.938991 2.944759 3.042622 2.729715 18 O 2.482749 3.155274 1.917518 2.498472 2.945357 19 O 4.401590 5.294880 4.025168 3.642003 3.049987 6 7 8 9 10 6 C 0.000000 7 C 1.387255 0.000000 8 H 2.156148 1.090426 0.000000 9 C 2.460880 3.661121 4.514678 0.000000 10 H 2.729065 4.032244 4.697342 1.080036 0.000000 11 H 3.466960 4.574921 5.489184 1.079601 1.800985 12 C 3.771389 4.183868 5.261809 2.976001 4.056028 13 H 4.232313 4.885824 5.946790 2.746735 3.774733 14 H 4.640743 4.831050 5.888871 4.056558 5.136575 15 H 3.828274 3.397363 4.296934 4.668810 5.607333 16 H 1.090443 2.155531 2.493270 2.668687 2.483505 17 S 2.326086 2.835035 3.525326 3.635028 4.031133 18 O 2.871444 2.897312 3.738945 4.084594 4.775064 19 O 2.994151 3.937249 4.617331 3.439459 3.646710 11 12 13 14 15 11 H 0.000000 12 C 2.745537 0.000000 13 H 2.141828 1.081561 0.000000 14 H 3.774862 1.080622 1.803813 0.000000 15 H 4.965317 2.688177 3.767731 2.505389 0.000000 16 H 3.747583 4.664086 4.959242 5.604579 4.908729 17 S 4.379476 4.105874 4.683183 4.740566 3.630512 18 O 4.645728 3.440213 4.266685 3.791232 2.297373 19 O 4.059012 4.452906 4.732466 5.198102 4.694823 16 17 18 19 16 H 0.000000 17 S 2.797361 0.000000 18 O 3.717881 1.471546 0.000000 19 O 3.114637 1.426319 2.633809 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 -0.395704 -2.055685 0.576987 2 1 0 -0.332517 -3.138040 0.599785 3 6 0 -0.904727 -1.390899 -0.536164 4 6 0 -1.419886 -0.002968 -0.389576 5 6 0 -0.775121 0.800950 0.682367 6 6 0 0.270443 0.096879 1.456770 7 6 0 0.216438 -1.283346 1.585371 8 1 0 0.746311 -1.784805 2.395804 9 6 0 -1.114033 2.069243 0.957838 10 1 0 -0.643353 2.653328 1.734872 11 1 0 -1.876404 2.615144 0.422746 12 6 0 -2.405788 0.447719 -1.177253 13 1 0 -2.825006 1.441509 -1.097175 14 1 0 -2.862416 -0.142925 -1.958518 15 1 0 -1.197688 -1.940028 -1.433088 16 1 0 0.821525 0.698025 2.180647 17 16 0 1.619788 0.121963 -0.437779 18 8 0 0.793829 -0.815645 -1.215038 19 8 0 1.884072 1.510021 -0.632291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955291 1.1018254 0.9364600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5606691691 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002475 -0.001254 -0.006832 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541803489E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0003 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 0.000017863 -0.000007511 0.000021350 2 1 -0.000006969 0.000000025 0.000003689 3 6 -0.000003258 0.000001016 -0.000013202 4 6 -0.000008694 0.000010030 -0.000006278 5 6 -0.000003929 0.000012548 -0.000000216 6 6 0.000013802 0.000020715 -0.000011473 7 6 -0.000003269 -0.000022247 -0.000002152 8 1 -0.000001754 0.000000593 0.000000306 9 6 -0.000007640 -0.000006357 0.000004211 10 1 -0.000000566 -0.000000169 0.000000195 11 1 0.000000893 -0.000000257 -0.000000809 12 6 0.000002373 0.000000616 0.000004659 13 1 -0.000000025 -0.000000204 0.000000688 14 1 0.000000614 0.000000057 -0.000000356 15 1 0.000012322 0.000000350 -0.000007391 16 1 0.000005158 0.000000377 -0.000003446 17 16 0.000014766 0.000009857 0.000026991 18 8 -0.000030730 -0.000016249 -0.000019484 19 8 -0.000000956 -0.000003191 0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030730 RMS 0.000010066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036470 RMS 0.000008414 Search for a saddle point. Step number 9 out of a maximum of 98 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06469 0.00217 0.01008 0.01143 0.01383 Eigenvalues --- 0.01672 0.01808 0.01920 0.01962 0.02134 Eigenvalues --- 0.02348 0.02878 0.04059 0.04419 0.04568 Eigenvalues --- 0.05000 0.06640 0.07862 0.08387 0.08542 Eigenvalues --- 0.08595 0.10209 0.10447 0.10684 0.10806 Eigenvalues --- 0.10916 0.13751 0.14677 0.14879 0.15813 Eigenvalues --- 0.17938 0.21350 0.26029 0.26423 0.26849 Eigenvalues --- 0.26902 0.27282 0.27934 0.28027 0.28092 Eigenvalues --- 0.31265 0.36977 0.37495 0.39313 0.45805 Eigenvalues --- 0.50328 0.57633 0.61235 0.72136 0.75604 Eigenvalues --- 0.77197 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R18 D4 1 0.77829 0.19260 -0.18413 -0.18072 0.17705 D37 D11 D30 R3 D1 1 -0.15750 -0.15439 0.14523 0.14094 0.13497 RFO step: Lambda0=2.082028430D-08 Lambda=-5.44764853D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057623 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R2 2.63218 0.00002 0.00000 -0.00005 -0.00005 2.63213 R3 2.66449 0.00000 0.00000 0.00006 0.00006 2.66455 R4 2.81133 0.00001 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62358 -0.00002 0.00000 0.00057 0.00057 3.62415 R7 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79567 R10 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62153 0.00002 0.00000 -0.00002 -0.00002 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06061 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78082 0.00003 0.00000 -0.00006 -0.00006 2.78076 R19 2.69535 0.00000 0.00000 -0.00002 -0.00002 2.69533 A1 2.11116 0.00000 0.00000 0.00002 0.00002 2.11118 A2 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10175 A3 2.05869 -0.00001 0.00000 0.00002 0.00002 2.05871 A4 2.08641 0.00000 0.00000 0.00004 0.00004 2.08645 A5 2.11131 0.00001 0.00000 0.00006 0.00006 2.11137 A6 1.67338 -0.00002 0.00000 0.00001 0.00001 1.67339 A7 2.04575 0.00000 0.00000 0.00003 0.00003 2.04578 A8 1.63258 0.00001 0.00000 -0.00014 -0.00014 1.63244 A9 1.66869 0.00000 0.00000 -0.00033 -0.00033 1.66836 A10 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A11 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A12 2.16633 -0.00001 0.00000 -0.00003 -0.00003 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15277 0.00000 0.00000 0.00001 0.00001 2.15278 A15 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11886 A16 2.08808 0.00000 0.00000 -0.00010 -0.00010 2.08798 A17 2.02896 0.00000 0.00000 0.00004 0.00004 2.02900 A18 2.10206 0.00000 0.00000 0.00007 0.00007 2.10213 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08931 A20 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 A21 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15401 A26 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A27 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28106 0.00000 0.00000 0.00007 0.00007 2.28113 A29 2.09594 -0.00004 0.00000 -0.00012 -0.00012 2.09583 D1 2.77177 0.00000 0.00000 -0.00001 -0.00001 2.77176 D2 -0.06247 -0.00001 0.00000 -0.00053 -0.00053 -0.06300 D3 -1.81056 0.00000 0.00000 -0.00016 -0.00016 -1.81072 D4 -0.53195 0.00000 0.00000 0.00005 0.00005 -0.53190 D5 2.91700 -0.00001 0.00000 -0.00047 -0.00047 2.91653 D6 1.16890 0.00000 0.00000 -0.00010 -0.00010 1.16880 D7 3.00263 0.00000 0.00000 0.00020 0.00020 3.00283 D8 -0.01102 0.00000 0.00000 0.00023 0.00023 -0.01079 D9 0.02225 0.00000 0.00000 0.00013 0.00013 0.02239 D10 -2.99140 0.00000 0.00000 0.00017 0.00017 -2.99123 D11 0.51253 0.00000 0.00000 -0.00051 -0.00051 0.51202 D12 -2.61690 0.00000 0.00000 -0.00049 -0.00049 -2.61740 D13 -2.92506 0.00001 0.00000 0.00000 0.00000 -2.92506 D14 0.22869 0.00001 0.00000 0.00001 0.00001 0.22870 D15 -1.21186 0.00002 0.00000 -0.00045 -0.00045 -1.21231 D16 1.94189 0.00001 0.00000 -0.00043 -0.00043 1.94146 D17 -1.12067 0.00001 0.00000 0.00020 0.00020 -1.12047 D18 0.97718 0.00001 0.00000 0.00022 0.00022 0.97740 D19 3.03325 0.00001 0.00000 0.00019 0.00019 3.03344 D20 -0.01370 0.00001 0.00000 0.00074 0.00074 -0.01297 D21 -3.13953 0.00001 0.00000 0.00103 0.00103 -3.13850 D22 3.11526 0.00001 0.00000 0.00072 0.00072 3.11598 D23 -0.01056 0.00001 0.00000 0.00101 0.00101 -0.00955 D24 3.12214 0.00000 0.00000 0.00001 0.00001 3.12215 D25 -0.02154 0.00000 0.00000 -0.00001 -0.00001 -0.02154 D26 -0.00616 0.00000 0.00000 0.00003 0.00003 -0.00613 D27 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D28 -0.47568 -0.00001 0.00000 -0.00058 -0.00058 -0.47625 D29 3.04094 -0.00001 0.00000 -0.00063 -0.00063 3.04031 D30 2.65048 -0.00001 0.00000 -0.00086 -0.00086 2.64962 D31 -0.11609 0.00000 0.00000 -0.00091 -0.00091 -0.11700 D32 -3.13861 0.00000 0.00000 -0.00014 -0.00014 -3.13876 D33 -0.00735 0.00000 0.00000 -0.00015 -0.00015 -0.00750 D34 0.01969 0.00000 0.00000 0.00016 0.00016 0.01985 D35 -3.13223 0.00000 0.00000 0.00015 0.00015 -3.13208 D36 0.49143 0.00000 0.00000 0.00012 0.00012 0.49155 D37 -2.77956 0.00000 0.00000 0.00008 0.00008 -2.77948 D38 -3.04108 0.00000 0.00000 0.00016 0.00016 -3.04092 D39 -0.02888 0.00000 0.00000 0.00012 0.00012 -0.02876 D40 -1.84474 0.00000 0.00000 -0.00019 -0.00019 -1.84493 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.682811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528963 -2.035429 0.552388 2 1 0 -0.534272 -3.119782 0.564955 3 6 0 -0.985721 -1.329428 -0.558020 4 6 0 -1.413661 0.086790 -0.401738 5 6 0 -0.729085 0.838194 0.683542 6 6 0 0.263810 0.062485 1.458837 7 6 0 0.122082 -1.312755 1.573192 8 1 0 0.612613 -1.854273 2.382612 9 6 0 -0.990642 2.122331 0.969681 10 1 0 -0.491115 2.668094 1.756504 11 1 0 -1.712930 2.720070 0.434379 12 6 0 -2.362158 0.606290 -1.192959 13 1 0 -2.718588 1.623753 -1.106356 14 1 0 -2.848143 0.053111 -1.983881 15 1 0 -1.304705 -1.850435 -1.462806 16 1 0 0.845631 0.620890 2.192820 17 16 0 1.628211 0.020401 -0.424605 18 8 0 0.751595 -0.855750 -1.217863 19 8 0 1.981104 1.390815 -0.602886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084439 0.000000 3 C 1.392864 2.161076 0.000000 4 C 2.489350 3.462647 1.487693 0.000000 5 C 2.883567 3.964541 2.511159 1.486972 0.000000 6 C 2.418963 3.400409 2.750720 2.505242 1.479407 7 C 1.410021 2.170873 2.401993 2.866632 2.478415 8 H 2.164655 2.494140 3.387838 3.952988 3.454905 9 C 4.204076 5.277483 3.774723 2.490615 1.341378 10 H 4.855354 5.909413 4.645626 3.488873 2.134575 11 H 4.902089 5.959040 4.232271 2.778996 2.138105 12 C 3.658623 4.507221 2.458603 1.339984 2.498392 13 H 4.575534 5.483215 3.467677 2.135785 2.789079 14 H 4.021598 4.681647 2.722702 2.135895 3.495984 15 H 2.167258 2.513290 1.091713 2.211465 3.488105 16 H 3.411240 4.306589 3.837279 3.481580 2.192001 17 S 3.135977 3.939075 2.944907 3.042682 2.730132 18 O 2.482994 3.155588 1.917819 2.498554 2.945708 19 O 4.401619 5.294947 4.025393 3.642166 3.050477 6 7 8 9 10 6 C 0.000000 7 C 1.387245 0.000000 8 H 2.156150 1.090423 0.000000 9 C 2.460871 3.660901 4.514441 0.000000 10 H 2.729050 4.031969 4.697023 1.080035 0.000000 11 H 3.466954 4.574695 5.488932 1.079602 1.800985 12 C 3.771399 4.183990 5.261971 2.975978 4.056004 13 H 4.232313 4.885946 5.946971 2.746690 3.774686 14 H 4.640759 4.831210 5.889075 4.056539 5.136555 15 H 3.828250 3.397367 4.296902 4.668886 5.607405 16 H 1.090442 2.155562 2.493341 2.668762 2.483607 17 S 2.326095 2.834947 3.525098 3.636005 4.032252 18 O 2.871552 2.897434 3.738955 4.085303 4.775842 19 O 2.994038 3.937076 4.616987 3.440837 3.648292 11 12 13 14 15 11 H 0.000000 12 C 2.745504 0.000000 13 H 2.141757 1.081561 0.000000 14 H 3.774832 1.080623 1.803816 0.000000 15 H 4.965428 2.688219 3.767772 2.505435 0.000000 16 H 3.747653 4.664078 4.959229 5.604567 4.908665 17 S 4.380557 4.105688 4.682967 4.740269 3.630410 18 O 4.646533 3.440005 4.266444 3.790900 2.297338 19 O 4.060630 4.452818 4.732320 5.197906 4.694859 16 17 18 19 16 H 0.000000 17 S 2.797130 0.000000 18 O 3.717804 1.471514 0.000000 19 O 3.114171 1.426307 2.633808 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 -0.394535 -2.055696 0.577538 2 1 0 -0.330761 -3.138008 0.600802 3 6 0 -0.903815 -1.391652 -0.535903 4 6 0 -1.419757 -0.003942 -0.389979 5 6 0 -0.776026 0.800611 0.682118 6 6 0 0.270142 0.097600 1.456686 7 6 0 0.217064 -1.282610 1.585725 8 1 0 0.747266 -1.783477 2.396306 9 6 0 -1.116525 2.068426 0.957799 10 1 0 -0.646681 2.652924 1.735027 11 1 0 -1.879473 2.613508 0.422694 12 6 0 -2.405443 0.446047 -1.178325 13 1 0 -2.825194 1.439652 -1.098752 14 1 0 -2.861333 -0.145033 -1.959692 15 1 0 -1.195970 -1.941194 -1.432835 16 1 0 0.820900 0.699396 2.180268 17 16 0 1.619911 0.122816 -0.437569 18 8 0 0.794719 -0.815407 -1.214839 19 8 0 1.883535 1.510965 -0.632243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016362 0.9364425 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5549595979 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000130 -0.000342 Ang= 0.04 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) = 0.953540254318E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0003 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 0.000009130 -0.000000403 0.000008414 2 1 -0.000001094 0.000000091 0.000000698 3 6 -0.000006327 0.000002342 -0.000004357 4 6 0.000000322 0.000001243 -0.000003121 5 6 0.000000332 0.000001147 -0.000000190 6 6 0.000002352 0.000002900 -0.000001363 7 6 -0.000003176 -0.000008966 -0.000002206 8 1 -0.000001149 0.000000045 0.000000492 9 6 -0.000000286 -0.000000753 -0.000001380 10 1 0.000000006 0.000000020 0.000000096 11 1 0.000000058 -0.000000178 -0.000000007 12 6 0.000000556 0.000000384 0.000001112 13 1 0.000000395 0.000000058 -0.000000042 14 1 -0.000000030 -0.000000101 0.000000038 15 1 -0.000001526 -0.000002280 0.000000887 16 1 -0.000000622 0.000000137 0.000000347 17 16 0.000009325 0.000004521 0.000007337 18 8 -0.000006974 -0.000001683 -0.000006952 19 8 -0.000001291 0.000001476 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009325 RMS 0.000003309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012418 RMS 0.000002293 Search for a saddle point. Step number 10 out of a maximum of 98 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06175 0.00140 0.01030 0.01137 0.01305 Eigenvalues --- 0.01671 0.01786 0.01918 0.01957 0.02081 Eigenvalues --- 0.02366 0.02884 0.04045 0.04421 0.04569 Eigenvalues --- 0.05110 0.06642 0.07862 0.08365 0.08541 Eigenvalues --- 0.08595 0.10208 0.10447 0.10684 0.10806 Eigenvalues --- 0.10917 0.13751 0.14676 0.14878 0.15819 Eigenvalues --- 0.17934 0.21421 0.26029 0.26420 0.26849 Eigenvalues --- 0.26902 0.27280 0.27934 0.28027 0.28095 Eigenvalues --- 0.31132 0.36982 0.37487 0.39315 0.45799 Eigenvalues --- 0.50329 0.57629 0.61295 0.72120 0.75603 Eigenvalues --- 0.77195 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R18 D4 1 0.78733 0.19262 -0.18161 -0.18025 0.17482 D37 D11 D30 R3 R2 1 -0.15281 -0.14938 0.14338 0.14164 -0.13283 RFO step: Lambda0=1.638927188D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014495 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R2 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R3 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R4 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62415 0.00000 0.00000 0.00009 0.00009 3.62424 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00001 0.00000 0.00001 0.00001 2.62152 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78076 0.00001 0.00000 0.00004 0.00004 2.78080 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A2 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A3 2.05871 0.00000 0.00000 0.00002 0.00002 2.05872 A4 2.08645 0.00000 0.00000 0.00004 0.00004 2.08649 A5 2.11137 0.00000 0.00000 -0.00004 -0.00004 2.11133 A6 1.67339 0.00000 0.00000 -0.00001 -0.00001 1.67339 A7 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A8 1.63244 -0.00001 0.00000 -0.00012 -0.00012 1.63232 A9 1.66836 0.00000 0.00000 0.00009 0.00009 1.66846 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08797 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10213 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08929 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00000 0.00000 -0.00007 -0.00007 2.28106 A29 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 D1 2.77176 0.00000 0.00000 0.00003 0.00003 2.77179 D2 -0.06300 0.00000 0.00000 0.00000 0.00000 -0.06300 D3 -1.81072 0.00000 0.00000 -0.00010 -0.00010 -1.81083 D4 -0.53190 0.00000 0.00000 0.00011 0.00011 -0.53178 D5 2.91653 0.00000 0.00000 0.00008 0.00008 2.91661 D6 1.16880 0.00000 0.00000 -0.00002 -0.00002 1.16878 D7 3.00283 0.00000 0.00000 0.00003 0.00003 3.00286 D8 -0.01079 0.00000 0.00000 0.00001 0.00001 -0.01078 D9 0.02239 0.00000 0.00000 -0.00004 -0.00004 0.02234 D10 -2.99123 0.00000 0.00000 -0.00007 -0.00007 -2.99130 D11 0.51202 0.00000 0.00000 -0.00019 -0.00019 0.51183 D12 -2.61740 0.00000 0.00000 -0.00024 -0.00024 -2.61764 D13 -2.92506 0.00000 0.00000 -0.00016 -0.00016 -2.92523 D14 0.22870 0.00000 0.00000 -0.00022 -0.00022 0.22849 D15 -1.21231 0.00000 0.00000 -0.00012 -0.00012 -1.21243 D16 1.94146 0.00000 0.00000 -0.00017 -0.00017 1.94129 D17 -1.12047 0.00000 0.00000 0.00004 0.00004 -1.12044 D18 0.97740 0.00000 0.00000 0.00006 0.00006 0.97745 D19 3.03344 0.00000 0.00000 0.00006 0.00006 3.03350 D20 -0.01297 0.00000 0.00000 0.00018 0.00018 -0.01279 D21 -3.13850 0.00000 0.00000 0.00019 0.00019 -3.13831 D22 3.11598 0.00000 0.00000 0.00023 0.00023 3.11621 D23 -0.00955 0.00000 0.00000 0.00024 0.00024 -0.00931 D24 3.12215 0.00000 0.00000 0.00007 0.00007 3.12222 D25 -0.02154 0.00000 0.00000 0.00006 0.00006 -0.02149 D26 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D27 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D28 -0.47625 0.00000 0.00000 -0.00011 -0.00011 -0.47637 D29 3.04031 0.00000 0.00000 -0.00004 -0.00004 3.04028 D30 2.64962 0.00000 0.00000 -0.00013 -0.00013 2.64950 D31 -0.11700 0.00000 0.00000 -0.00005 -0.00005 -0.11705 D32 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D33 -0.00750 0.00000 0.00000 0.00001 0.00001 -0.00749 D34 0.01985 0.00000 0.00000 0.00002 0.00002 0.01987 D35 -3.13208 0.00000 0.00000 0.00002 0.00002 -3.13206 D36 0.49155 0.00000 0.00000 0.00004 0.00004 0.49158 D37 -2.77948 0.00000 0.00000 0.00006 0.00006 -2.77941 D38 -3.04092 0.00000 0.00000 -0.00004 -0.00004 -3.04096 D39 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D40 -1.84493 0.00000 0.00000 0.00009 0.00009 -1.84483 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.880218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.41 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R5 R(3,15) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,18) 1.9178 -DE/DX = 0.0 ! ! R7 R(4,5) 1.487 -DE/DX = 0.0 ! ! R8 R(4,12) 1.34 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R10 R(5,9) 1.3414 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3872 -DE/DX = 0.0 ! ! R12 R(6,16) 1.0904 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R14 R(9,10) 1.08 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0796 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9616 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4215 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.9551 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5446 -DE/DX = 0.0 ! ! A5 A(1,3,15) 120.9726 -DE/DX = 0.0 ! ! A6 A(1,3,18) 95.8783 -DE/DX = 0.0 ! ! A7 A(4,3,15) 117.2145 -DE/DX = 0.0 ! ! A8 A(4,3,18) 93.5317 -DE/DX = 0.0 ! ! A9 A(15,3,18) 95.59 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1689 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.7071 -DE/DX = 0.0 ! ! A12 A(5,4,12) 124.12 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.2463 -DE/DX = 0.0 ! ! A14 A(4,5,9) 123.3452 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.402 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.6323 -DE/DX = 0.0 ! ! A17 A(5,6,16) 116.253 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.4433 -DE/DX = 0.0 ! ! A19 A(1,7,6) 119.7084 -DE/DX = 0.0 ! ! A20 A(1,7,8) 119.3787 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.5005 -DE/DX = 0.0 ! ! A22 A(5,9,10) 123.2968 -DE/DX = 0.0 ! ! A23 A(5,9,11) 123.6918 -DE/DX = 0.0 ! ! A24 A(10,9,11) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,12,13) 123.4154 -DE/DX = 0.0 ! ! A26 A(4,12,14) 123.5075 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.077 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6991 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.082 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 158.8102 -DE/DX = 0.0 ! ! D2 D(2,1,3,15) -3.6097 -DE/DX = 0.0 ! ! D3 D(2,1,3,18) -103.7468 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -30.4754 -DE/DX = 0.0 ! ! D5 D(7,1,3,15) 167.1047 -DE/DX = 0.0 ! ! D6 D(7,1,3,18) 66.9675 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 172.0494 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -0.6183 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) 1.2827 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -171.3849 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 29.3366 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -149.9659 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -167.5938 -DE/DX = 0.0 ! ! D14 D(15,3,4,12) 13.1037 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -69.4602 -DE/DX = 0.0 ! ! D16 D(18,3,4,12) 111.2374 -DE/DX = 0.0 ! ! D17 D(1,3,18,17) -64.1983 -DE/DX = 0.0 ! ! D18 D(4,3,18,17) 56.0007 -DE/DX = 0.0 ! ! D19 D(15,3,18,17) 173.8031 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.7429 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -179.8228 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 178.5327 -DE/DX = 0.0 ! ! D23 D(12,4,5,9) -0.5473 -DE/DX = 0.0 ! ! D24 D(3,4,12,13) 178.886 -DE/DX = 0.0 ! ! D25 D(3,4,12,14) -1.2344 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) -0.3514 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 179.5282 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -27.2873 -DE/DX = 0.0 ! ! D29 D(4,5,6,16) 174.1971 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) 151.8122 -DE/DX = 0.0 ! ! D31 D(9,5,6,16) -6.7034 -DE/DX = 0.0 ! ! D32 D(4,5,9,10) -179.8375 -DE/DX = 0.0 ! ! D33 D(4,5,9,11) -0.4299 -DE/DX = 0.0 ! ! D34 D(6,5,9,10) 1.1375 -DE/DX = 0.0 ! ! D35 D(6,5,9,11) -179.4549 -DE/DX = 0.0 ! ! D36 D(5,6,7,1) 28.1636 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -159.2524 -DE/DX = 0.0 ! ! D38 D(16,6,7,1) -174.2319 -DE/DX = 0.0 ! ! D39 D(16,6,7,8) -1.6478 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.7065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528963 -2.035429 0.552388 2 1 0 -0.534272 -3.119782 0.564955 3 6 0 -0.985721 -1.329428 -0.558020 4 6 0 -1.413661 0.086790 -0.401738 5 6 0 -0.729085 0.838194 0.683542 6 6 0 0.263810 0.062485 1.458837 7 6 0 0.122082 -1.312755 1.573192 8 1 0 0.612613 -1.854273 2.382612 9 6 0 -0.990642 2.122331 0.969681 10 1 0 -0.491115 2.668094 1.756504 11 1 0 -1.712930 2.720070 0.434379 12 6 0 -2.362158 0.606290 -1.192959 13 1 0 -2.718588 1.623753 -1.106356 14 1 0 -2.848143 0.053111 -1.983881 15 1 0 -1.304705 -1.850435 -1.462806 16 1 0 0.845631 0.620890 2.192820 17 16 0 1.628211 0.020401 -0.424605 18 8 0 0.751595 -0.855750 -1.217863 19 8 0 1.981104 1.390815 -0.602886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084439 0.000000 3 C 1.392864 2.161076 0.000000 4 C 2.489350 3.462647 1.487693 0.000000 5 C 2.883567 3.964541 2.511159 1.486972 0.000000 6 C 2.418963 3.400409 2.750720 2.505242 1.479407 7 C 1.410021 2.170873 2.401993 2.866632 2.478415 8 H 2.164655 2.494140 3.387838 3.952988 3.454905 9 C 4.204076 5.277483 3.774723 2.490615 1.341378 10 H 4.855354 5.909413 4.645626 3.488873 2.134575 11 H 4.902089 5.959040 4.232271 2.778996 2.138105 12 C 3.658623 4.507221 2.458603 1.339984 2.498392 13 H 4.575534 5.483215 3.467677 2.135785 2.789079 14 H 4.021598 4.681647 2.722702 2.135895 3.495984 15 H 2.167258 2.513290 1.091713 2.211465 3.488105 16 H 3.411240 4.306589 3.837279 3.481580 2.192001 17 S 3.135977 3.939075 2.944907 3.042682 2.730132 18 O 2.482994 3.155588 1.917819 2.498554 2.945708 19 O 4.401619 5.294947 4.025393 3.642166 3.050477 6 7 8 9 10 6 C 0.000000 7 C 1.387245 0.000000 8 H 2.156150 1.090423 0.000000 9 C 2.460871 3.660901 4.514441 0.000000 10 H 2.729050 4.031969 4.697023 1.080035 0.000000 11 H 3.466954 4.574695 5.488932 1.079602 1.800985 12 C 3.771399 4.183990 5.261971 2.975978 4.056004 13 H 4.232313 4.885946 5.946971 2.746690 3.774686 14 H 4.640759 4.831210 5.889075 4.056539 5.136555 15 H 3.828250 3.397367 4.296902 4.668886 5.607405 16 H 1.090442 2.155562 2.493341 2.668762 2.483607 17 S 2.326095 2.834947 3.525098 3.636005 4.032252 18 O 2.871552 2.897434 3.738955 4.085303 4.775842 19 O 2.994038 3.937076 4.616987 3.440837 3.648292 11 12 13 14 15 11 H 0.000000 12 C 2.745504 0.000000 13 H 2.141757 1.081561 0.000000 14 H 3.774832 1.080623 1.803816 0.000000 15 H 4.965428 2.688219 3.767772 2.505435 0.000000 16 H 3.747653 4.664078 4.959229 5.604567 4.908665 17 S 4.380557 4.105688 4.682967 4.740269 3.630410 18 O 4.646533 3.440005 4.266444 3.790900 2.297338 19 O 4.060630 4.452818 4.732320 5.197906 4.694859 16 17 18 19 16 H 0.000000 17 S 2.797130 0.000000 18 O 3.717804 1.471514 0.000000 19 O 3.114171 1.426307 2.633808 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 -0.394535 -2.055696 0.577538 2 1 0 -0.330761 -3.138008 0.600802 3 6 0 -0.903815 -1.391652 -0.535903 4 6 0 -1.419757 -0.003942 -0.389979 5 6 0 -0.776026 0.800611 0.682118 6 6 0 0.270142 0.097600 1.456686 7 6 0 0.217064 -1.282610 1.585725 8 1 0 0.747266 -1.783477 2.396306 9 6 0 -1.116525 2.068426 0.957799 10 1 0 -0.646681 2.652924 1.735027 11 1 0 -1.879473 2.613508 0.422694 12 6 0 -2.405443 0.446047 -1.178325 13 1 0 -2.825194 1.439652 -1.098752 14 1 0 -2.861333 -0.145033 -1.959692 15 1 0 -1.195970 -1.941194 -1.432835 16 1 0 0.820900 0.699396 2.180268 17 16 0 1.619911 0.122816 -0.437569 18 8 0 0.794719 -0.815407 -1.214839 19 8 0 1.883535 1.510965 -0.632243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016362 0.9364425 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.07804 -0.28540 -0.14947 0.33856 0.18680 2 1PX 0.00906 -0.00758 0.01283 0.05064 -0.06063 3 1PY 0.04381 -0.11362 -0.05613 0.06452 0.01344 4 1PZ -0.00472 0.01955 -0.00358 0.05450 -0.11477 5 2 H 1S 0.01823 -0.08180 -0.04336 0.12601 0.07647 6 3 C 1S 0.08535 -0.30688 -0.16308 0.07352 0.37936 7 1PX 0.02478 -0.03350 0.03790 0.08470 -0.03943 8 1PY 0.03189 -0.05140 -0.02829 -0.11764 0.01501 9 1PZ 0.02667 -0.07935 -0.05413 0.10505 0.00061 10 4 C 1S 0.09643 -0.29669 -0.24434 -0.34324 0.25807 11 1PX 0.03862 -0.04826 0.00090 0.09986 -0.08180 12 1PY -0.00441 0.03579 -0.00903 -0.13127 -0.13771 13 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14812 14 5 C 1S 0.12207 -0.26230 -0.25379 -0.26370 -0.35630 15 1PX 0.03358 -0.00493 0.00987 0.11115 -0.06795 16 1PY -0.03009 0.07158 0.01766 -0.11335 -0.12600 17 1PZ -0.01254 0.01807 0.00649 0.07668 -0.13452 18 6 C 1S 0.13612 -0.25190 -0.18789 0.16744 -0.33901 19 1PX -0.00151 0.06304 0.05363 0.03938 0.04867 20 1PY -0.01139 0.07124 0.01117 -0.16974 -0.05827 21 1PZ -0.05513 0.04924 0.02277 0.03359 0.00313 22 7 C 1S 0.09749 -0.28302 -0.16297 0.39602 -0.11295 23 1PX -0.00428 0.03995 0.03124 -0.01927 -0.03164 24 1PY 0.03261 -0.04336 -0.03446 -0.00731 -0.12226 25 1PZ -0.03772 0.08730 0.03377 -0.06431 -0.04832 26 8 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04954 27 9 C 1S 0.04180 -0.10382 -0.14569 -0.28325 -0.36016 28 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05872 29 1PY -0.02797 0.06514 0.07023 0.08497 0.10815 30 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00809 31 10 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 32 11 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 33 12 C 1S 0.02796 -0.12917 -0.14401 -0.36940 0.27122 34 1PX 0.01888 -0.05783 -0.04950 -0.08635 0.05893 35 1PY -0.00558 0.02880 0.01938 0.01330 -0.08017 36 1PZ 0.01252 -0.04590 -0.04695 -0.07872 0.02174 37 13 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07424 38 14 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12841 39 15 H 1S 0.02076 -0.09667 -0.05226 0.00664 0.17539 40 16 H 1S 0.04511 -0.06917 -0.06750 0.04975 -0.16007 41 17 S 1S 0.61125 0.09345 0.11894 -0.00070 -0.01375 42 1PX -0.10425 0.14124 -0.14532 0.02203 0.02976 43 1PY 0.13461 0.27103 -0.30287 0.02926 0.03420 44 1PZ -0.12868 -0.01759 -0.14967 0.05175 -0.03984 45 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 47 1D-1 0.01504 -0.02117 0.04636 -0.00978 -0.00683 48 1D+2 -0.05949 -0.04308 0.01941 -0.00414 -0.00795 49 1D-2 0.05839 0.00225 0.02862 -0.00222 0.00451 50 18 O 1S 0.37406 -0.27275 0.59726 -0.10082 0.01966 51 1PX 0.09392 0.01975 0.13300 -0.02327 -0.05901 52 1PY 0.16057 -0.01288 0.12032 -0.03725 -0.02316 53 1PZ 0.11541 -0.08210 0.09267 0.00980 0.00277 54 19 O 1S 0.47367 0.42967 -0.33873 0.05214 0.09465 55 1PX -0.07192 -0.01590 0.00632 0.00253 0.00487 56 1PY -0.25712 -0.15232 0.07579 -0.01189 -0.02036 57 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.24214 0.32344 -0.10591 0.11438 -0.23694 2 1PX 0.09565 0.09882 -0.06961 -0.05355 0.02409 3 1PY 0.02696 -0.08057 -0.00929 -0.05519 0.13169 4 1PZ 0.19830 0.16184 -0.17870 -0.08841 0.07240 5 2 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18728 6 3 C 1S -0.33546 -0.18359 0.25068 0.03591 0.13538 7 1PX -0.05836 0.05450 -0.02301 -0.03270 -0.13169 8 1PY 0.12473 -0.14168 -0.12684 -0.11890 0.20567 9 1PZ -0.05989 0.06649 -0.16672 0.07626 -0.11325 10 4 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18765 11 1PX -0.15811 -0.17227 -0.10648 -0.04911 0.04395 12 1PY 0.10554 0.14103 -0.17722 -0.00795 -0.17910 13 1PZ -0.11527 -0.08505 -0.21662 -0.03613 -0.06269 14 5 C 1S -0.14364 -0.12559 -0.21661 -0.03477 -0.20506 15 1PX 0.04415 -0.13574 0.14324 0.08777 -0.13448 16 1PY -0.15776 0.24441 0.14890 0.02414 0.07247 17 1PZ -0.02108 0.00190 0.22552 0.04800 -0.10416 18 6 C 1S 0.26473 -0.26040 0.27558 0.04583 -0.13657 19 1PX 0.06618 0.04454 0.12061 0.06005 0.12145 20 1PY -0.15823 -0.10307 0.05339 0.10341 -0.22552 21 1PZ 0.07083 0.06084 0.16306 -0.06813 0.08531 22 7 C 1S 0.29883 0.26218 -0.04296 -0.15154 0.21145 23 1PX 0.07643 -0.01649 0.08192 -0.01037 0.11088 24 1PY 0.13493 -0.25074 0.19091 0.00725 0.01525 25 1PZ 0.09299 -0.02092 0.09139 -0.08064 0.13661 26 8 H 1S 0.15837 0.17144 -0.00710 -0.11079 0.18938 27 9 C 1S -0.31330 0.32633 0.18663 -0.00414 0.24493 28 1PX -0.01843 -0.05539 0.03902 0.02797 -0.09309 29 1PY 0.03381 0.06700 0.13314 0.01893 0.20261 30 1PZ 0.00026 -0.01790 0.10704 0.02076 0.00346 31 10 H 1S -0.13801 0.15017 0.18450 0.01924 0.16158 32 11 H 1S -0.12193 0.20297 0.08704 -0.00996 0.20651 33 12 C 1S 0.37685 0.25398 0.17505 0.10571 -0.22437 34 1PX 0.01631 -0.06092 -0.11027 -0.06739 0.15783 35 1PY -0.00807 0.06976 -0.04454 0.01530 -0.12657 36 1PZ 0.01200 -0.02090 -0.14252 -0.05517 0.09117 37 13 H 1S 0.16067 0.17272 0.08385 0.07087 -0.19841 38 14 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 39 15 H 1S -0.14881 -0.07830 0.24036 0.01710 0.07499 40 16 H 1S 0.11424 -0.11200 0.24348 0.04736 -0.06642 41 17 S 1S 0.04863 -0.00908 -0.07795 0.48626 0.16509 42 1PX -0.00663 0.04608 0.00323 -0.00173 0.02102 43 1PY -0.02471 -0.02006 0.01872 -0.05944 -0.01556 44 1PZ 0.02892 -0.06761 0.04456 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 50 18 O 1S -0.05034 0.05062 0.13599 -0.46264 -0.15586 51 1PX 0.06765 0.08123 -0.09724 0.18362 0.01977 52 1PY 0.04202 -0.00062 -0.08560 0.16089 0.08154 53 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04599 54 19 O 1S -0.05660 0.04159 0.08325 -0.46899 -0.14905 55 1PX 0.00089 0.01636 0.00747 -0.04839 -0.00600 56 1PY -0.00395 -0.00394 0.03590 -0.22338 -0.09508 57 1PZ 0.00642 -0.01891 0.01488 0.05227 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05341 0.17607 -0.04412 -0.02459 2 1PX -0.00542 -0.04679 -0.10274 -0.22721 -0.02611 3 1PY 0.37516 -0.04627 -0.13179 0.11025 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-0.01931 0.00617 -0.07836 -0.12508 -0.19349 44 1PZ 0.06153 0.10189 -0.04243 -0.35096 -0.04436 45 1D 0 -0.01043 -0.01005 0.01308 0.02747 0.01870 46 1D+1 -0.00405 -0.01059 0.00631 0.01264 0.03869 47 1D-1 -0.00604 -0.00950 0.02105 0.01386 0.03303 48 1D+2 0.00445 -0.00744 -0.00373 -0.00858 0.04227 49 1D-2 0.00694 0.00214 0.00773 0.01597 -0.00758 50 18 O 1S -0.02523 0.02453 0.01034 -0.07327 -0.25968 51 1PX -0.06851 -0.07688 0.18710 0.42664 0.11828 52 1PY -0.01291 -0.11990 0.01734 0.09797 0.35952 53 1PZ 0.11538 0.05200 -0.02292 -0.17447 0.32366 54 19 O 1S 0.06900 -0.03810 0.11005 0.05874 0.29033 55 1PX -0.01215 0.00792 0.06273 0.18287 -0.17746 56 1PY 0.06420 -0.05229 0.11263 0.00580 0.49726 57 1PZ 0.01495 0.06061 -0.03370 -0.25411 -0.10881 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00796 0.01972 -0.05441 -0.06015 0.00988 2 1PX 0.07382 -0.08716 0.06325 -0.00198 0.15044 3 1PY 0.23088 0.14881 -0.26754 0.15226 0.17535 4 1PZ -0.07603 -0.08062 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-0.07818 44 1PZ 0.22387 0.05492 0.19167 -0.01759 -0.04100 45 1D 0 -0.02787 -0.01572 -0.01901 -0.00639 0.01883 46 1D+1 -0.00695 -0.00166 -0.01653 -0.00018 -0.00072 47 1D-1 0.03849 0.01422 0.04612 0.00329 0.00693 48 1D+2 -0.01766 -0.01376 -0.01096 0.00042 0.02012 49 1D-2 0.04271 0.02790 0.04996 0.00845 0.00592 50 18 O 1S -0.03160 0.06167 0.01909 -0.03927 -0.03520 51 1PX 0.14944 0.02173 0.22501 0.03980 0.08638 52 1PY -0.22489 -0.11541 -0.27629 -0.01793 0.03498 53 1PZ 0.30937 0.03260 0.14434 0.08264 -0.03472 54 19 O 1S 0.15555 -0.02210 0.11523 0.02897 0.04480 55 1PX 0.18867 0.15490 0.36809 0.03618 0.13907 56 1PY 0.18126 -0.07423 0.10713 0.03688 0.07089 57 1PZ 0.18307 0.09335 0.19438 -0.02585 -0.06807 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02476 -0.02008 0.01442 0.01775 2 1PX -0.23391 -0.00002 0.00243 -0.17038 -0.02158 3 1PY 0.03493 -0.27161 -0.10106 -0.00932 0.15162 4 1PZ 0.11083 0.14517 -0.05715 -0.13800 0.06841 5 2 H 1S 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0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612407 Mulliken charges: 1 1 C -0.339788 2 H 0.166725 3 C 0.122743 4 C -0.021848 5 C 0.069569 6 C -0.345792 7 C -0.005671 8 H 0.136606 9 C -0.358011 10 H 0.161016 11 H 0.158951 12 C -0.319879 13 H 0.161126 14 H 0.156597 15 H 0.143177 16 H 0.167764 17 S 1.169933 18 O -0.610812 19 O -0.612407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173063 3 C 0.265919 4 C -0.021848 5 C 0.069569 6 C -0.178027 7 C 0.130935 9 C -0.038044 12 C -0.002155 17 S 1.169933 18 O -0.610812 19 O -0.612407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0776 Z= 1.4841 Tot= 1.9347 N-N= 3.495549595979D+02 E-N=-6.274436814434D+02 KE=-3.453930883623D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168415 -0.927401 2 O -1.107201 -1.027367 3 O -1.071317 -0.931059 4 O -1.014350 -1.021956 5 O -0.990058 -1.003305 6 O -0.899026 -0.909160 7 O -0.848096 -0.862474 8 O -0.772124 -0.773501 9 O -0.748550 -0.638207 10 O -0.716586 -0.719279 11 O -0.633576 -0.629357 12 O -0.607322 -0.580556 13 O -0.601204 -0.604257 14 O -0.586706 -0.497782 15 O -0.546544 -0.405670 16 O -0.539333 -0.464964 17 O -0.525064 -0.511759 18 O -0.518669 -0.434584 19 O -0.510343 -0.528879 20 O -0.490992 -0.485147 21 O -0.471886 -0.380359 22 O -0.454004 -0.435131 23 O -0.443490 -0.394754 24 O -0.433309 -0.382304 25 O -0.426185 -0.355290 26 O -0.402674 -0.386107 27 O -0.369116 -0.361204 28 O -0.350107 -0.281331 29 O -0.307683 -0.336511 30 V -0.030765 -0.281998 31 V -0.015049 -0.177735 32 V 0.022349 -0.140860 33 V 0.028397 -0.244973 34 V 0.044692 -0.247388 35 V 0.084178 -0.212015 36 V 0.101590 -0.068008 37 V 0.133936 -0.221184 38 V 0.138735 -0.224531 39 V 0.152074 -0.239695 40 V 0.166335 -0.180800 41 V 0.173054 -0.214222 42 V 0.188411 -0.249072 43 V 0.195937 -0.212913 44 V 0.208030 -0.210090 45 V 0.209868 -0.233994 46 V 0.211692 -0.217192 47 V 0.214689 -0.225425 48 V 0.219739 -0.241876 49 V 0.222779 -0.243507 50 V 0.227006 -0.244666 51 V 0.228416 -0.232248 52 V 0.238943 -0.253143 53 V 0.275050 -0.067949 54 V 0.285034 -0.126673 55 V 0.290433 -0.107164 56 V 0.297717 -0.108779 57 V 0.326596 -0.045364 Total kinetic energy from orbitals=-3.453930883623D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|AP6715|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5289629542 ,-2.035429437,0.5523879909|H,-0.5342716169,-3.1197822406,0.5649553212| C,-0.9857209773,-1.3294279153,-0.5580196025|C,-1.4136609607,0.08678991 09,-0.4017383502|C,-0.7290848576,0.8381937244,0.683542276|C,0.26380955 78,0.0624848233,1.4588371367|C,0.1220818737,-1.312754719,1.5731921347| H,0.6126125499,-1.8542727553,2.3826121966|C,-0.9906423123,2.1223307895 ,0.9696811694|H,-0.4911151571,2.6680940011,1.7565044747|H,-1.712929576 2,2.7200699332,0.4343788278|C,-2.3621578645,0.6062897312,-1.1929588071 |H,-2.718588459,1.6237531793,-1.1063559083|H,-2.8481426055,0.053110825 ,-1.9838807162|H,-1.3047045072,-1.8504348888,-1.4628063085|H,0.8456305 998,0.6208904851,2.1928203266|S,1.6282106449,0.020401151,-0.4246054161 |O,0.751594661,-0.8557499962,-1.2178626655|O,1.9811039612,1.3908153982 ,-0.6028860802||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9 .945e-009|RMSF=3.309e-006|Dipole=-0.2735649,-0.4133936,0.5776093|PG=C0 1 [X(C8H8O2S1)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:12:23 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5289629542,-2.035429437,0.5523879909 H,0,-0.5342716169,-3.1197822406,0.5649553212 C,0,-0.9857209773,-1.3294279153,-0.5580196025 C,0,-1.4136609607,0.0867899109,-0.4017383502 C,0,-0.7290848576,0.8381937244,0.683542276 C,0,0.2638095578,0.0624848233,1.4588371367 C,0,0.1220818737,-1.312754719,1.5731921347 H,0,0.6126125499,-1.8542727553,2.3826121966 C,0,-0.9906423123,2.1223307895,0.9696811694 H,0,-0.4911151571,2.6680940011,1.7565044747 H,0,-1.7129295762,2.7200699332,0.4343788278 C,0,-2.3621578645,0.6062897312,-1.1929588071 H,0,-2.718588459,1.6237531793,-1.1063559083 H,0,-2.8481426055,0.053110825,-1.9838807162 H,0,-1.3047045072,-1.8504348888,-1.4628063085 H,0,0.8456305998,0.6208904851,2.1928203266 S,0,1.6282106449,0.020401151,-0.4246054161 O,0,0.751594661,-0.8557499962,-1.2178626655 O,0,1.9811039612,1.3908153982,-0.6028860802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.41 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(3,15) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,18) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.34 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9616 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4215 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.9551 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5446 calculate D2E/DX2 analytically ! ! A5 A(1,3,15) 120.9726 calculate D2E/DX2 analytically ! ! A6 A(1,3,18) 95.8783 calculate D2E/DX2 analytically ! ! A7 A(4,3,15) 117.2145 calculate D2E/DX2 analytically ! ! A8 A(4,3,18) 93.5317 calculate D2E/DX2 analytically ! ! A9 A(15,3,18) 95.59 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1689 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.7071 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 124.12 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.2463 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 123.3452 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.402 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.6323 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 116.253 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 120.4433 calculate D2E/DX2 analytically ! ! A19 A(1,7,6) 119.7084 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 119.3787 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.5005 calculate D2E/DX2 analytically ! ! A22 A(5,9,10) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(5,9,11) 123.6918 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 123.4154 calculate D2E/DX2 analytically ! ! A26 A(4,12,14) 123.5075 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.077 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6991 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 120.082 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 158.8102 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,15) -3.6097 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,18) -103.7468 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -30.4754 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,15) 167.1047 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,18) 66.9675 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) 172.0494 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -0.6183 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 1.2827 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -171.3849 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 29.3366 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -149.9659 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -167.5938 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,12) 13.1037 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -69.4602 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,12) 111.2374 calculate D2E/DX2 analytically ! ! D17 D(1,3,18,17) -64.1983 calculate D2E/DX2 analytically ! ! D18 D(4,3,18,17) 56.0007 calculate D2E/DX2 analytically ! ! D19 D(15,3,18,17) 173.8031 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -0.7429 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -179.8228 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 178.5327 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,9) -0.5473 calculate D2E/DX2 analytically ! ! D24 D(3,4,12,13) 178.886 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,14) -1.2344 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,13) -0.3514 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,14) 179.5282 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -27.2873 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,16) 174.1971 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,7) 151.8122 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,16) -6.7034 calculate D2E/DX2 analytically ! ! D32 D(4,5,9,10) -179.8375 calculate D2E/DX2 analytically ! ! D33 D(4,5,9,11) -0.4299 calculate D2E/DX2 analytically ! ! D34 D(6,5,9,10) 1.1375 calculate D2E/DX2 analytically ! ! D35 D(6,5,9,11) -179.4549 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,1) 28.1636 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -159.2524 calculate D2E/DX2 analytically ! ! D38 D(16,6,7,1) -174.2319 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,8) -1.6478 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -105.7065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528963 -2.035429 0.552388 2 1 0 -0.534272 -3.119782 0.564955 3 6 0 -0.985721 -1.329428 -0.558020 4 6 0 -1.413661 0.086790 -0.401738 5 6 0 -0.729085 0.838194 0.683542 6 6 0 0.263810 0.062485 1.458837 7 6 0 0.122082 -1.312755 1.573192 8 1 0 0.612613 -1.854273 2.382612 9 6 0 -0.990642 2.122331 0.969681 10 1 0 -0.491115 2.668094 1.756504 11 1 0 -1.712930 2.720070 0.434379 12 6 0 -2.362158 0.606290 -1.192959 13 1 0 -2.718588 1.623753 -1.106356 14 1 0 -2.848143 0.053111 -1.983881 15 1 0 -1.304705 -1.850435 -1.462806 16 1 0 0.845631 0.620890 2.192820 17 16 0 1.628211 0.020401 -0.424605 18 8 0 0.751595 -0.855750 -1.217863 19 8 0 1.981104 1.390815 -0.602886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084439 0.000000 3 C 1.392864 2.161076 0.000000 4 C 2.489350 3.462647 1.487693 0.000000 5 C 2.883567 3.964541 2.511159 1.486972 0.000000 6 C 2.418963 3.400409 2.750720 2.505242 1.479407 7 C 1.410021 2.170873 2.401993 2.866632 2.478415 8 H 2.164655 2.494140 3.387838 3.952988 3.454905 9 C 4.204076 5.277483 3.774723 2.490615 1.341378 10 H 4.855354 5.909413 4.645626 3.488873 2.134575 11 H 4.902089 5.959040 4.232271 2.778996 2.138105 12 C 3.658623 4.507221 2.458603 1.339984 2.498392 13 H 4.575534 5.483215 3.467677 2.135785 2.789079 14 H 4.021598 4.681647 2.722702 2.135895 3.495984 15 H 2.167258 2.513290 1.091713 2.211465 3.488105 16 H 3.411240 4.306589 3.837279 3.481580 2.192001 17 S 3.135977 3.939075 2.944907 3.042682 2.730132 18 O 2.482994 3.155588 1.917819 2.498554 2.945708 19 O 4.401619 5.294947 4.025393 3.642166 3.050477 6 7 8 9 10 6 C 0.000000 7 C 1.387245 0.000000 8 H 2.156150 1.090423 0.000000 9 C 2.460871 3.660901 4.514441 0.000000 10 H 2.729050 4.031969 4.697023 1.080035 0.000000 11 H 3.466954 4.574695 5.488932 1.079602 1.800985 12 C 3.771399 4.183990 5.261971 2.975978 4.056004 13 H 4.232313 4.885946 5.946971 2.746690 3.774686 14 H 4.640759 4.831210 5.889075 4.056539 5.136555 15 H 3.828250 3.397367 4.296902 4.668886 5.607405 16 H 1.090442 2.155562 2.493341 2.668762 2.483607 17 S 2.326095 2.834947 3.525098 3.636005 4.032252 18 O 2.871552 2.897434 3.738955 4.085303 4.775842 19 O 2.994038 3.937076 4.616987 3.440837 3.648292 11 12 13 14 15 11 H 0.000000 12 C 2.745504 0.000000 13 H 2.141757 1.081561 0.000000 14 H 3.774832 1.080623 1.803816 0.000000 15 H 4.965428 2.688219 3.767772 2.505435 0.000000 16 H 3.747653 4.664078 4.959229 5.604567 4.908665 17 S 4.380557 4.105688 4.682967 4.740269 3.630410 18 O 4.646533 3.440005 4.266444 3.790900 2.297338 19 O 4.060630 4.452818 4.732320 5.197906 4.694859 16 17 18 19 16 H 0.000000 17 S 2.797130 0.000000 18 O 3.717804 1.471514 0.000000 19 O 3.114171 1.426307 2.633808 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 -0.394535 -2.055696 0.577538 2 1 0 -0.330761 -3.138008 0.600802 3 6 0 -0.903815 -1.391652 -0.535903 4 6 0 -1.419757 -0.003942 -0.389979 5 6 0 -0.776026 0.800611 0.682118 6 6 0 0.270142 0.097600 1.456686 7 6 0 0.217064 -1.282610 1.585725 8 1 0 0.747266 -1.783477 2.396306 9 6 0 -1.116525 2.068426 0.957799 10 1 0 -0.646681 2.652924 1.735027 11 1 0 -1.879473 2.613508 0.422694 12 6 0 -2.405443 0.446047 -1.178325 13 1 0 -2.825194 1.439652 -1.098752 14 1 0 -2.861333 -0.145033 -1.959692 15 1 0 -1.195970 -1.941194 -1.432835 16 1 0 0.820900 0.699396 2.180268 17 16 0 1.619911 0.122816 -0.437569 18 8 0 0.794719 -0.815407 -1.214839 19 8 0 1.883535 1.510965 -0.632243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016362 0.9364425 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.745563968276 -3.884702587143 1.091387956362 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 H2 Shell 2 S 6 bf 5 - 5 -0.625048446407 -5.929975427134 1.135350727235 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 C3 Shell 3 SP 6 bf 6 - 9 -1.707962402287 -2.629841004293 -1.012710724538 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 10 - 13 -2.682951194413 -0.007448867245 -0.736953526338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -1.466475769205 1.512935029764 1.289015985182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 0.510493901157 0.184437622334 2.752737765403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 0.410191755251 -2.423780996747 2.996586717985 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 H8 Shell 8 S 6 bf 26 - 26 1.412128134736 -3.370282415786 4.528362379955 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 C9 Shell 9 SP 6 bf 27 - 30 -2.109926694301 3.908758915515 1.809977316407 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 H10 Shell 10 S 6 bf 31 - 31 -1.222049166519 5.013299664336 3.278726403069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -3.551688340676 4.938813578699 0.798775974846 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 C12 Shell 12 SP 6 bf 33 - 36 -4.545628448037 0.842906399556 -2.226710955370 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 H13 Shell 13 S 6 bf 37 - 37 -5.338843789746 2.720548345742 -2.076339873743 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 -5.407135357433 -0.274073187313 -3.703280458464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.260055549009 -3.668325653843 -2.707665787776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.551276109736 1.321667087462 4.120109680901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.061188630694 0.232088990799 -0.826886213595 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.501801194320 -1.540895602563 -2.295713694702 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.559365710041 2.855310238138 -1.194766660181 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5549595979 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:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 transition state opt non frozen.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) = 0.953540254403E-02 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.07804 -0.28540 -0.14947 0.33856 0.18680 2 1PX 0.00906 -0.00758 0.01283 0.05064 -0.06063 3 1PY 0.04381 -0.11362 -0.05613 0.06452 0.01344 4 1PZ -0.00472 0.01955 -0.00358 0.05450 -0.11477 5 2 H 1S 0.01823 -0.08180 -0.04336 0.12601 0.07647 6 3 C 1S 0.08535 -0.30688 -0.16308 0.07352 0.37936 7 1PX 0.02478 -0.03350 0.03790 0.08470 -0.03943 8 1PY 0.03189 -0.05140 -0.02829 -0.11764 0.01501 9 1PZ 0.02667 -0.07935 -0.05413 0.10505 0.00061 10 4 C 1S 0.09643 -0.29669 -0.24434 -0.34324 0.25807 11 1PX 0.03862 -0.04826 0.00090 0.09986 -0.08180 12 1PY -0.00441 0.03579 -0.00903 -0.13127 -0.13771 13 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14812 14 5 C 1S 0.12207 -0.26230 -0.25379 -0.26370 -0.35630 15 1PX 0.03358 -0.00493 0.00987 0.11115 -0.06795 16 1PY -0.03009 0.07158 0.01766 -0.11335 -0.12600 17 1PZ -0.01254 0.01807 0.00649 0.07668 -0.13452 18 6 C 1S 0.13612 -0.25190 -0.18789 0.16744 -0.33901 19 1PX -0.00151 0.06304 0.05363 0.03938 0.04867 20 1PY -0.01139 0.07124 0.01117 -0.16974 -0.05827 21 1PZ -0.05513 0.04924 0.02277 0.03359 0.00313 22 7 C 1S 0.09749 -0.28302 -0.16297 0.39602 -0.11295 23 1PX -0.00428 0.03995 0.03124 -0.01927 -0.03164 24 1PY 0.03261 -0.04336 -0.03446 -0.00731 -0.12226 25 1PZ -0.03772 0.08730 0.03377 -0.06431 -0.04832 26 8 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04954 27 9 C 1S 0.04180 -0.10382 -0.14569 -0.28325 -0.36016 28 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05872 29 1PY -0.02797 0.06514 0.07023 0.08497 0.10815 30 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00809 31 10 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 32 11 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 33 12 C 1S 0.02796 -0.12917 -0.14401 -0.36940 0.27122 34 1PX 0.01888 -0.05783 -0.04950 -0.08635 0.05893 35 1PY -0.00558 0.02880 0.01938 0.01330 -0.08017 36 1PZ 0.01252 -0.04590 -0.04695 -0.07872 0.02174 37 13 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07424 38 14 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12841 39 15 H 1S 0.02076 -0.09667 -0.05226 0.00664 0.17539 40 16 H 1S 0.04511 -0.06917 -0.06750 0.04975 -0.16007 41 17 S 1S 0.61125 0.09345 0.11894 -0.00070 -0.01375 42 1PX -0.10425 0.14124 -0.14532 0.02203 0.02976 43 1PY 0.13461 0.27103 -0.30287 0.02926 0.03420 44 1PZ -0.12868 -0.01759 -0.14967 0.05175 -0.03984 45 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 47 1D-1 0.01504 -0.02117 0.04636 -0.00978 -0.00683 48 1D+2 -0.05949 -0.04308 0.01941 -0.00414 -0.00795 49 1D-2 0.05839 0.00225 0.02862 -0.00222 0.00451 50 18 O 1S 0.37406 -0.27275 0.59726 -0.10082 0.01966 51 1PX 0.09392 0.01975 0.13300 -0.02327 -0.05901 52 1PY 0.16057 -0.01288 0.12032 -0.03725 -0.02316 53 1PZ 0.11541 -0.08210 0.09267 0.00980 0.00277 54 19 O 1S 0.47367 0.42967 -0.33873 0.05214 0.09465 55 1PX -0.07192 -0.01590 0.00632 0.00253 0.00487 56 1PY -0.25712 -0.15232 0.07579 -0.01189 -0.02036 57 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.24214 0.32344 -0.10591 0.11438 -0.23694 2 1PX 0.09565 0.09882 -0.06961 -0.05355 0.02409 3 1PY 0.02696 -0.08057 -0.00929 -0.05519 0.13169 4 1PZ 0.19830 0.16184 -0.17870 -0.08841 0.07240 5 2 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18728 6 3 C 1S -0.33546 -0.18359 0.25068 0.03591 0.13538 7 1PX -0.05836 0.05450 -0.02301 -0.03270 -0.13169 8 1PY 0.12473 -0.14168 -0.12684 -0.11890 0.20567 9 1PZ -0.05989 0.06649 -0.16672 0.07626 -0.11325 10 4 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18765 11 1PX -0.15811 -0.17227 -0.10648 -0.04911 0.04395 12 1PY 0.10554 0.14103 -0.17722 -0.00795 -0.17910 13 1PZ -0.11527 -0.08505 -0.21662 -0.03613 -0.06269 14 5 C 1S -0.14364 -0.12559 -0.21661 -0.03477 -0.20506 15 1PX 0.04415 -0.13574 0.14324 0.08777 -0.13448 16 1PY -0.15776 0.24441 0.14890 0.02414 0.07247 17 1PZ -0.02108 0.00190 0.22552 0.04800 -0.10416 18 6 C 1S 0.26473 -0.26040 0.27558 0.04583 -0.13657 19 1PX 0.06618 0.04454 0.12061 0.06005 0.12145 20 1PY -0.15823 -0.10307 0.05339 0.10341 -0.22552 21 1PZ 0.07083 0.06084 0.16306 -0.06813 0.08531 22 7 C 1S 0.29883 0.26218 -0.04296 -0.15154 0.21145 23 1PX 0.07643 -0.01649 0.08192 -0.01037 0.11088 24 1PY 0.13493 -0.25074 0.19091 0.00725 0.01525 25 1PZ 0.09299 -0.02092 0.09139 -0.08064 0.13661 26 8 H 1S 0.15837 0.17144 -0.00710 -0.11079 0.18938 27 9 C 1S -0.31330 0.32633 0.18663 -0.00414 0.24493 28 1PX -0.01843 -0.05539 0.03902 0.02797 -0.09309 29 1PY 0.03381 0.06700 0.13314 0.01893 0.20261 30 1PZ 0.00026 -0.01790 0.10704 0.02076 0.00346 31 10 H 1S -0.13801 0.15017 0.18450 0.01924 0.16158 32 11 H 1S -0.12193 0.20297 0.08704 -0.00996 0.20651 33 12 C 1S 0.37685 0.25398 0.17505 0.10571 -0.22437 34 1PX 0.01631 -0.06092 -0.11027 -0.06739 0.15783 35 1PY -0.00807 0.06976 -0.04454 0.01530 -0.12657 36 1PZ 0.01200 -0.02090 -0.14252 -0.05517 0.09117 37 13 H 1S 0.16067 0.17272 0.08385 0.07087 -0.19841 38 14 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 39 15 H 1S -0.14881 -0.07830 0.24036 0.01710 0.07499 40 16 H 1S 0.11424 -0.11200 0.24348 0.04736 -0.06642 41 17 S 1S 0.04863 -0.00908 -0.07795 0.48626 0.16509 42 1PX -0.00663 0.04608 0.00323 -0.00173 0.02102 43 1PY -0.02471 -0.02006 0.01872 -0.05944 -0.01556 44 1PZ 0.02892 -0.06761 0.04456 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 50 18 O 1S -0.05034 0.05062 0.13599 -0.46264 -0.15586 51 1PX 0.06765 0.08123 -0.09724 0.18362 0.01977 52 1PY 0.04202 -0.00062 -0.08560 0.16089 0.08154 53 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04599 54 19 O 1S -0.05660 0.04159 0.08325 -0.46899 -0.14905 55 1PX 0.00089 0.01636 0.00747 -0.04839 -0.00600 56 1PY -0.00395 -0.00394 0.03590 -0.22338 -0.09508 57 1PZ 0.00642 -0.01891 0.01488 0.05227 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05341 0.17607 -0.04412 -0.02459 2 1PX -0.00542 -0.04679 -0.10274 -0.22721 -0.02611 3 1PY 0.37516 -0.04627 -0.13179 0.11025 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-0.01931 0.00617 -0.07836 -0.12508 -0.19349 44 1PZ 0.06153 0.10189 -0.04243 -0.35096 -0.04436 45 1D 0 -0.01043 -0.01005 0.01308 0.02747 0.01870 46 1D+1 -0.00405 -0.01059 0.00631 0.01264 0.03869 47 1D-1 -0.00604 -0.00950 0.02105 0.01386 0.03303 48 1D+2 0.00445 -0.00744 -0.00373 -0.00858 0.04227 49 1D-2 0.00694 0.00214 0.00773 0.01597 -0.00758 50 18 O 1S -0.02523 0.02453 0.01034 -0.07327 -0.25968 51 1PX -0.06851 -0.07688 0.18710 0.42664 0.11828 52 1PY -0.01291 -0.11990 0.01734 0.09797 0.35952 53 1PZ 0.11538 0.05200 -0.02292 -0.17447 0.32366 54 19 O 1S 0.06900 -0.03810 0.11005 0.05874 0.29033 55 1PX -0.01215 0.00792 0.06273 0.18287 -0.17746 56 1PY 0.06420 -0.05229 0.11263 0.00580 0.49726 57 1PZ 0.01495 0.06061 -0.03370 -0.25411 -0.10881 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00796 0.01972 -0.05441 -0.06015 0.00988 2 1PX 0.07382 -0.08716 0.06325 -0.00198 0.15044 3 1PY 0.23088 0.14881 -0.26754 0.15226 0.17535 4 1PZ -0.07603 -0.08062 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-0.07818 44 1PZ 0.22387 0.05492 0.19167 -0.01759 -0.04101 45 1D 0 -0.02787 -0.01572 -0.01901 -0.00639 0.01883 46 1D+1 -0.00695 -0.00166 -0.01653 -0.00018 -0.00072 47 1D-1 0.03849 0.01422 0.04612 0.00329 0.00693 48 1D+2 -0.01766 -0.01376 -0.01096 0.00042 0.02012 49 1D-2 0.04271 0.02790 0.04996 0.00845 0.00592 50 18 O 1S -0.03160 0.06167 0.01909 -0.03927 -0.03520 51 1PX 0.14944 0.02173 0.22501 0.03980 0.08638 52 1PY -0.22489 -0.11541 -0.27629 -0.01793 0.03498 53 1PZ 0.30937 0.03260 0.14434 0.08264 -0.03472 54 19 O 1S 0.15555 -0.02210 0.11523 0.02897 0.04480 55 1PX 0.18867 0.15490 0.36809 0.03618 0.13907 56 1PY 0.18126 -0.07423 0.10713 0.03688 0.07089 57 1PZ 0.18307 0.09335 0.19438 -0.02585 -0.06807 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02476 -0.02008 0.01442 0.01775 2 1PX -0.23391 -0.00002 0.00243 -0.17038 -0.02158 3 1PY 0.03493 -0.27161 -0.10106 -0.00932 0.15162 4 1PZ 0.11083 0.14517 -0.05715 -0.13800 0.06841 5 2 H 1S 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0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612407 Mulliken charges: 1 1 C -0.339788 2 H 0.166725 3 C 0.122743 4 C -0.021848 5 C 0.069569 6 C -0.345791 7 C -0.005671 8 H 0.136606 9 C -0.358011 10 H 0.161016 11 H 0.158951 12 C -0.319879 13 H 0.161126 14 H 0.156597 15 H 0.143177 16 H 0.167764 17 S 1.169933 18 O -0.610812 19 O -0.612407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173063 3 C 0.265919 4 C -0.021848 5 C 0.069569 6 C -0.178027 7 C 0.130935 9 C -0.038044 12 C -0.002156 17 S 1.169933 18 O -0.610812 19 O -0.612407 APT charges: 1 1 C -0.749243 2 H 0.217131 3 C 0.317527 4 C -0.021276 5 C 0.124521 6 C -0.604766 7 C 0.316000 8 H 0.156107 9 C -0.441879 10 H 0.213619 11 H 0.158402 12 C -0.384224 13 H 0.162700 14 H 0.211953 15 H 0.142620 16 H 0.180113 17 S 1.197277 18 O -0.518518 19 O -0.678059 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532112 3 C 0.460147 4 C -0.021276 5 C 0.124521 6 C -0.424654 7 C 0.472107 9 C -0.069859 12 C -0.009571 17 S 1.197277 18 O -0.518518 19 O -0.678059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0776 Z= 1.4841 Tot= 1.9347 N-N= 3.495549595979D+02 E-N=-6.274436814169D+02 KE=-3.453930883836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168415 -0.927401 2 O -1.107201 -1.027367 3 O -1.071317 -0.931059 4 O -1.014350 -1.021956 5 O -0.990058 -1.003305 6 O -0.899026 -0.909160 7 O -0.848096 -0.862474 8 O -0.772124 -0.773501 9 O -0.748550 -0.638207 10 O -0.716586 -0.719279 11 O -0.633576 -0.629357 12 O -0.607322 -0.580556 13 O -0.601204 -0.604257 14 O -0.586706 -0.497782 15 O -0.546544 -0.405670 16 O -0.539333 -0.464964 17 O -0.525064 -0.511759 18 O -0.518669 -0.434584 19 O -0.510343 -0.528879 20 O -0.490992 -0.485147 21 O -0.471886 -0.380359 22 O -0.454004 -0.435131 23 O -0.443490 -0.394754 24 O -0.433309 -0.382304 25 O -0.426185 -0.355290 26 O -0.402674 -0.386107 27 O -0.369116 -0.361204 28 O -0.350107 -0.281331 29 O -0.307683 -0.336511 30 V -0.030765 -0.281998 31 V -0.015049 -0.177735 32 V 0.022349 -0.140859 33 V 0.028397 -0.244973 34 V 0.044692 -0.247388 35 V 0.084178 -0.212015 36 V 0.101590 -0.068008 37 V 0.133936 -0.221184 38 V 0.138735 -0.224531 39 V 0.152074 -0.239695 40 V 0.166335 -0.180800 41 V 0.173054 -0.214222 42 V 0.188411 -0.249072 43 V 0.195937 -0.212913 44 V 0.208030 -0.210090 45 V 0.209868 -0.233994 46 V 0.211692 -0.217192 47 V 0.214689 -0.225425 48 V 0.219739 -0.241876 49 V 0.222779 -0.243507 50 V 0.227006 -0.244666 51 V 0.228416 -0.232248 52 V 0.238943 -0.253143 53 V 0.275050 -0.067949 54 V 0.285034 -0.126673 55 V 0.290433 -0.107164 56 V 0.297717 -0.108779 57 V 0.326596 -0.045364 Total kinetic energy from orbitals=-3.453930883836D+01 Exact polarizability: 93.852 11.208 130.085 19.075 6.224 92.204 Approx polarizability: 69.752 17.918 123.301 17.778 5.508 75.216 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 --- -482.8208 -1.5167 -1.2396 -0.0471 0.0522 0.4434 Low frequencies --- 1.8655 53.3870 97.5944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9083976 14.0298389 46.6193863 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 -- -482.8208 53.3870 97.5944 Red. masses -- 9.3141 4.0848 6.4755 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8238 0.2384 1.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 3 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 6 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 7 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 8 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 9 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 10 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 11 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 12 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 13 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 14 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 15 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 16 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6708 181.2359 222.1846 Red. masses -- 6.8147 10.3134 5.5513 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2159 0.3191 14.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 3 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 5 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 6 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 7 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 8 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 9 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 10 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 11 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 12 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 13 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 14 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 15 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 16 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 17 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 19 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8185 296.5519 327.8664 Red. masses -- 4.6267 11.4254 3.0724 Frc consts -- 0.1742 0.5920 0.1946 IR Inten -- 13.9121 40.5834 16.3344 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 2 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 5 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 6 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 7 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 8 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 9 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.20 10 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 11 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 12 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 13 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 14 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 15 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 16 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 18 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 334.9845 401.4623 427.4578 Red. masses -- 7.2669 2.5835 3.0199 Frc consts -- 0.4805 0.2453 0.3251 IR Inten -- 72.0164 0.0324 2.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 6 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 7 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 8 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 9 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 10 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 11 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 12 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 13 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 14 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 15 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 16 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 17 16 -0.20 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3206 490.9752 550.0953 Red. masses -- 2.7441 3.6164 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1844 3.2482 3.2667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 4 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 5 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 6 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 7 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 8 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 9 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 10 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 11 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 12 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 13 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 14 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 15 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 16 1 -0.08 0.10 0.02 0.16 -0.03 0.06 -0.02 -0.13 -0.17 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 18 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8190 603.7368 720.9595 Red. masses -- 1.1846 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4535 5.3317 5.5891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 2 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 3 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 4 6 0.00 -0.01 0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 5 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 6 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 7 6 -0.04 0.02 0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 8 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 9 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 10 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 11 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 12 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 13 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 14 1 0.24 0.09 -0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 15 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 16 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3194 823.6093 840.7455 Red. masses -- 1.4030 5.1097 2.8438 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2769 0.7730 1.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 6 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 7 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 8 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 9 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 10 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 11 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 12 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 13 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 14 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 15 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 16 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1228 916.8068 947.1542 Red. masses -- 2.6352 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6282 2.7846 7.9016 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 2 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 5 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 6 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 7 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 8 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 9 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 10 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 11 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 12 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 13 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 14 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 15 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 16 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8997 980.5293 989.3869 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4826 2.6626 47.8420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 6 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 7 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 8 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 9 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 10 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 11 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 12 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 13 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 14 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 15 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 16 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5601 1039.6146 1138.6154 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0473 102.9231 7.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 5 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 8 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 9 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 10 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 11 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 12 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 13 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 14 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 15 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 16 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1843 1168.0787 1182.6676 Red. masses -- 1.4809 9.6151 1.0942 Frc consts -- 1.1463 7.7294 0.9017 IR Inten -- 31.9713 180.9325 7.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.03 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 6 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 7 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 8 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 9 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 10 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 11 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 12 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 13 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 14 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 15 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 16 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9521 1305.8651 1328.8563 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7660 19.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 2 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 3 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 4 6 0.01 -0.11 -0.06 -0.02 -0.05 -0.04 0.02 -0.08 -0.02 5 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 6 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 7 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 8 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 9 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 10 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 11 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 12 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 13 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 14 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 15 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 16 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5217 1371.1349 1433.9743 Red. masses -- 1.3759 2.4255 4.2644 Frc consts -- 1.4654 2.6867 5.1665 IR Inten -- 4.7667 26.3498 10.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 3 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 6 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 7 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 8 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 9 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 10 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 11 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 12 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 13 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 14 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 15 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 16 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2150 1600.3912 1761.1614 Red. masses -- 9.7063 8.6316 9.9171 Frc consts -- 12.7170 13.0255 18.1231 IR Inten -- 233.3454 50.8389 3.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 3 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 4 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 5 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 6 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 7 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 8 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 9 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 10 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 11 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 12 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 13 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 14 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 15 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 16 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 17 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6341 2723.0419 2728.1416 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6720 37.0385 40.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 9 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 10 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 11 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 12 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 13 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 15 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 16 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1278 2743.3508 2753.0334 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1856 23.7550 127.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 7 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 8 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 9 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 10 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 14 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 16 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0415 2779.5124 2788.2665 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3704 220.5258 122.7502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 10 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 11 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 12 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 13 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 14 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 15 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 16 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.088971638.237071927.23111 X 0.99026 -0.11582 0.07724 Y 0.11430 0.99316 0.02379 Z -0.07947 -0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10164 0.93644 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.42 211.03 260.76 319.67 (Kelvin) 363.75 426.67 471.73 481.97 577.61 615.02 655.10 706.40 791.46 858.69 868.64 1037.30 1121.27 1184.99 1209.64 1231.77 1319.08 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.21 1649.10 1680.60 1701.59 1789.77 1878.85 1911.93 1934.46 1972.75 2063.17 2145.52 2302.60 2533.92 2543.23 3917.85 3925.18 3936.67 3947.06 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115996D-43 -43.935557 -101.165360 Total V=0 0.276683D+17 16.441983 37.859064 Vib (Bot) 0.180483D-57 -57.743563 -132.959467 Vib (Bot) 1 0.387085D+01 0.587806 1.353474 Vib (Bot) 2 0.210383D+01 0.323011 0.743760 Vib (Bot) 3 0.138379D+01 0.141071 0.324827 Vib (Bot) 4 0.110775D+01 0.044443 0.102335 Vib (Bot) 5 0.889449D+00 -0.050879 -0.117153 Vib (Bot) 6 0.770948D+00 -0.112975 -0.260135 Vib (Bot) 7 0.642532D+00 -0.192105 -0.442338 Vib (Bot) 8 0.570631D+00 -0.243644 -0.561012 Vib (Bot) 9 0.556057D+00 -0.254880 -0.586884 Vib (Bot) 10 0.443492D+00 -0.353114 -0.813075 Vib (Bot) 11 0.408423D+00 -0.388889 -0.895451 Vib (Bot) 12 0.374999D+00 -0.425970 -0.980832 Vib (Bot) 13 0.337420D+00 -0.471829 -1.086427 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254367 Vib (Bot) 15 0.251011D+00 -0.600307 -1.382259 Vib (Bot) 16 0.246375D+00 -0.608404 -1.400901 Vib (V=0) 0.430504D+03 2.633977 6.064957 Vib (V=0) 1 0.440301D+01 0.643749 1.482288 Vib (V=0) 2 0.266243D+01 0.425278 0.979239 Vib (V=0) 3 0.197135D+01 0.294764 0.678720 Vib (V=0) 4 0.171537D+01 0.234357 0.539628 Vib (V=0) 5 0.152035D+01 0.181944 0.418942 Vib (V=0) 6 0.141889D+01 0.151949 0.349876 Vib (V=0) 7 0.131415D+01 0.118646 0.273194 Vib (V=0) 8 0.125870D+01 0.099921 0.230077 Vib (V=0) 9 0.124780D+01 0.096144 0.221379 Vib (V=0) 10 0.116835D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750743D+06 5.875491 13.528818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009132 -0.000000402 0.000008418 2 1 -0.000001094 0.000000090 0.000000698 3 6 -0.000006326 0.000002345 -0.000004360 4 6 0.000000319 0.000001242 -0.000003119 5 6 0.000000335 0.000001147 -0.000000194 6 6 0.000002355 0.000002902 -0.000001364 7 6 -0.000003177 -0.000008971 -0.000002208 8 1 -0.000001149 0.000000045 0.000000491 9 6 -0.000000289 -0.000000754 -0.000001377 10 1 0.000000007 0.000000020 0.000000096 11 1 0.000000058 -0.000000177 -0.000000008 12 6 0.000000557 0.000000385 0.000001111 13 1 0.000000395 0.000000057 -0.000000043 14 1 -0.000000031 -0.000000101 0.000000039 15 1 -0.000001526 -0.000002279 0.000000887 16 1 -0.000000622 0.000000137 0.000000347 17 16 0.000009325 0.000004523 0.000007341 18 8 -0.000006977 -0.000001687 -0.000006952 19 8 -0.000001292 0.000001478 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009325 RMS 0.000003310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012422 RMS 0.000002294 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44804 Eigenvalues --- 0.50192 0.53860 0.62495 0.75610 0.76644 Eigenvalues --- 0.81658 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R3 1 0.76461 -0.23251 0.18914 -0.18349 0.16938 D37 R2 R11 D4 D30 1 -0.16462 -0.16225 -0.15558 0.15018 0.14114 Angle between quadratic step and forces= 64.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004738 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 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R2 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R3 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R4 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62415 0.00000 0.00000 0.00010 0.00010 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00001 0.00000 0.00001 0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78076 0.00001 0.00000 0.00003 0.00003 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A2 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A3 2.05871 0.00000 0.00000 0.00002 0.00002 2.05872 A4 2.08645 0.00000 0.00000 0.00002 0.00002 2.08647 A5 2.11137 0.00000 0.00000 -0.00003 -0.00003 2.11134 A6 1.67339 0.00000 0.00000 0.00000 0.00000 1.67340 A7 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A8 1.63244 -0.00001 0.00000 -0.00008 -0.00008 1.63235 A9 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A10 2.01008 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00000 0.00000 -0.00005 -0.00005 2.28108 A29 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 D1 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D2 -0.06300 0.00000 0.00000 -0.00003 -0.00003 -0.06303 D3 -1.81072 0.00000 0.00000 -0.00008 -0.00008 -1.81080 D4 -0.53190 0.00000 0.00000 0.00008 0.00008 -0.53181 D5 2.91653 0.00000 0.00000 0.00004 0.00004 2.91657 D6 1.16880 0.00000 0.00000 -0.00001 -0.00001 1.16880 D7 3.00283 0.00000 0.00000 0.00001 0.00001 3.00284 D8 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D9 0.02239 0.00000 0.00000 -0.00006 -0.00006 0.02233 D10 -2.99123 0.00000 0.00000 -0.00008 -0.00008 -2.99131 D11 0.51202 0.00000 0.00000 -0.00007 -0.00007 0.51195 D12 -2.61740 0.00000 0.00000 -0.00008 -0.00008 -2.61748 D13 -2.92506 0.00000 0.00000 -0.00004 -0.00004 -2.92510 D14 0.22870 0.00000 0.00000 -0.00005 -0.00005 0.22865 D15 -1.21231 0.00000 0.00000 -0.00003 -0.00003 -1.21234 D16 1.94146 0.00000 0.00000 -0.00004 -0.00004 1.94142 D17 -1.12047 0.00000 0.00000 0.00010 0.00010 -1.12037 D18 0.97740 0.00000 0.00000 0.00011 0.00011 0.97750 D19 3.03344 0.00000 0.00000 0.00012 0.00012 3.03355 D20 -0.01297 0.00000 0.00000 0.00002 0.00002 -0.01294 D21 -3.13850 0.00000 0.00000 0.00002 0.00002 -3.13848 D22 3.11598 0.00000 0.00000 0.00004 0.00004 3.11602 D23 -0.00955 0.00000 0.00000 0.00003 0.00003 -0.00952 D24 3.12215 0.00000 0.00000 0.00003 0.00003 3.12218 D25 -0.02154 0.00000 0.00000 0.00002 0.00002 -0.02153 D26 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D27 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D28 -0.47625 0.00000 0.00000 0.00000 0.00000 -0.47625 D29 3.04031 0.00000 0.00000 0.00004 0.00004 3.04035 D30 2.64962 0.00000 0.00000 0.00001 0.00001 2.64963 D31 -0.11700 0.00000 0.00000 0.00005 0.00005 -0.11695 D32 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 D33 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D34 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D35 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D36 0.49155 0.00000 0.00000 0.00001 0.00001 0.49156 D37 -2.77948 0.00000 0.00000 0.00003 0.00003 -2.77944 D38 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D39 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D40 -1.84493 0.00000 0.00000 -0.00002 -0.00002 -1.84495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.577973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.41 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R5 R(3,15) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,18) 1.9178 -DE/DX = 0.0 ! ! R7 R(4,5) 1.487 -DE/DX = 0.0 ! ! R8 R(4,12) 1.34 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R10 R(5,9) 1.3414 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3872 -DE/DX = 0.0 ! ! R12 R(6,16) 1.0904 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R14 R(9,10) 1.08 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0796 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9616 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4215 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.9551 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5446 -DE/DX = 0.0 ! ! A5 A(1,3,15) 120.9726 -DE/DX = 0.0 ! ! A6 A(1,3,18) 95.8783 -DE/DX = 0.0 ! ! A7 A(4,3,15) 117.2145 -DE/DX = 0.0 ! ! A8 A(4,3,18) 93.5317 -DE/DX = 0.0 ! ! A9 A(15,3,18) 95.59 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1689 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.7071 -DE/DX = 0.0 ! ! A12 A(5,4,12) 124.12 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.2463 -DE/DX = 0.0 ! ! A14 A(4,5,9) 123.3452 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.402 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.6323 -DE/DX = 0.0 ! ! A17 A(5,6,16) 116.253 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.4433 -DE/DX = 0.0 ! ! A19 A(1,7,6) 119.7084 -DE/DX = 0.0 ! ! A20 A(1,7,8) 119.3787 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.5005 -DE/DX = 0.0 ! ! A22 A(5,9,10) 123.2968 -DE/DX = 0.0 ! ! A23 A(5,9,11) 123.6918 -DE/DX = 0.0 ! ! A24 A(10,9,11) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,12,13) 123.4154 -DE/DX = 0.0 ! ! A26 A(4,12,14) 123.5075 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.077 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6991 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.082 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 158.8102 -DE/DX = 0.0 ! ! D2 D(2,1,3,15) -3.6097 -DE/DX = 0.0 ! ! D3 D(2,1,3,18) -103.7468 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -30.4754 -DE/DX = 0.0 ! ! D5 D(7,1,3,15) 167.1047 -DE/DX = 0.0 ! ! D6 D(7,1,3,18) 66.9675 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 172.0494 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -0.6183 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) 1.2827 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -171.3849 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 29.3366 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -149.9659 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -167.5938 -DE/DX = 0.0 ! ! D14 D(15,3,4,12) 13.1037 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -69.4602 -DE/DX = 0.0 ! ! D16 D(18,3,4,12) 111.2374 -DE/DX = 0.0 ! ! D17 D(1,3,18,17) -64.1983 -DE/DX = 0.0 ! ! D18 D(4,3,18,17) 56.0007 -DE/DX = 0.0 ! ! D19 D(15,3,18,17) 173.8031 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.7429 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -179.8228 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 178.5327 -DE/DX = 0.0 ! ! D23 D(12,4,5,9) -0.5473 -DE/DX = 0.0 ! ! D24 D(3,4,12,13) 178.886 -DE/DX = 0.0 ! ! D25 D(3,4,12,14) -1.2344 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) -0.3514 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 179.5282 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -27.2873 -DE/DX = 0.0 ! ! D29 D(4,5,6,16) 174.1971 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) 151.8122 -DE/DX = 0.0 ! ! D31 D(9,5,6,16) -6.7034 -DE/DX = 0.0 ! ! D32 D(4,5,9,10) -179.8375 -DE/DX = 0.0 ! ! D33 D(4,5,9,11) -0.4299 -DE/DX = 0.0 ! ! D34 D(6,5,9,10) 1.1375 -DE/DX = 0.0 ! ! D35 D(6,5,9,11) -179.4549 -DE/DX = 0.0 ! ! D36 D(5,6,7,1) 28.1636 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -159.2524 -DE/DX = 0.0 ! ! D38 D(16,6,7,1) -174.2319 -DE/DX = 0.0 ! ! D39 D(16,6,7,8) -1.6478 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.7065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|AP6715|23-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5289629542,-2.035429437,0.5523879909|H,-0 .5342716169,-3.1197822406,0.5649553212|C,-0.9857209773,-1.3294279153,- 0.5580196025|C,-1.4136609607,0.0867899109,-0.4017383502|C,-0.729084857 6,0.8381937244,0.683542276|C,0.2638095578,0.0624848233,1.4588371367|C, 0.1220818737,-1.312754719,1.5731921347|H,0.6126125499,-1.8542727553,2. 3826121966|C,-0.9906423123,2.1223307895,0.9696811694|H,-0.4911151571,2 .6680940011,1.7565044747|H,-1.7129295762,2.7200699332,0.4343788278|C,- 2.3621578645,0.6062897312,-1.1929588071|H,-2.718588459,1.6237531793,-1 .1063559083|H,-2.8481426055,0.053110825,-1.9838807162|H,-1.3047045072, 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:12:26 2018.