Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7604. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altri ght_guessts_tsberny_pm6.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 -0.13694 -1.35336 1.5033 C -0.35867 0.00001 1.38449 C 1.26021 -1.29291 -0.46239 C 0.68309 -2.02238 0.54003 H -0.67721 -1.95189 2.23634 H 0.72209 -3.10863 0.5459 H 1.70479 -1.77877 -1.3319 H -1.02203 0.51698 2.08646 S -1.60101 -0.04458 -0.45479 O -0.71947 -0.82187 -1.29845 O -2.09975 1.2849 -0.58599 C 1.45849 0.16811 -0.34394 C 2.32654 0.80831 -1.14186 H 2.51179 1.8721 -1.09193 H 2.90699 0.31322 -1.9072 C 0.6504 0.84968 0.70128 C 0.82228 2.13224 1.05264 H 0.22903 2.62752 1.80773 H 1.56215 2.78029 0.60551 Add virtual bond connecting atoms S9 and C2 Dist= 4.20D+00. Add virtual bond connecting atoms O10 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4311 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.22 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4792 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.087 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4467 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.426 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3417 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4866 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3409 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0805 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.5924 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.2118 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6939 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4109 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 98.1579 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.5118 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 101.6248 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 115.8556 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 90.6056 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2487 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 90.7463 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.652 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 99.1602 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 116.6903 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 86.5357 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.0698 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.9544 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4596 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 98.7972 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 104.6682 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 131.3279 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 116.2145 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.6915 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 115.8671 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 123.4407 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.5727 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.3752 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.0503 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.4897 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 120.9058 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.579 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.4494 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.5773 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9717 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 177.1015 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 68.4279 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.932 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 5.3352 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -103.3383 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 161.3018 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.7163 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.166 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 173.6899 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.8075 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -52.3351 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 170.6737 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -175.81 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) 47.1988 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 67.6107 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -69.3805 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 28.6123 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -149.6138 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -174.3614 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 7.4125 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -71.1202 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 110.6537 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -166.4173 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 5.2542 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -65.2235 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 106.448 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 21.1667 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -167.1618 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 63.2497 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) -174.9069 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -58.4169 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 161.8773 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -17.8302 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -10.8675 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 169.425 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -109.3827 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 70.9098 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) -6.0304 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) 112.4795 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) -179.6531 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) 0.8767 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) 0.0315 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) -179.4387 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) -6.5587 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) 171.6144 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) 173.7427 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) -8.0842 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) -2.3718 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) 178.1387 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) 179.5503 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) 0.0608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. 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 -0.136938 -1.353364 1.503303 2 6 0 -0.358666 0.000009 1.384494 3 6 0 1.260209 -1.292911 -0.462391 4 6 0 0.683091 -2.022377 0.540030 5 1 0 -0.677209 -1.951891 2.236344 6 1 0 0.722088 -3.108630 0.545896 7 1 0 1.704786 -1.778766 -1.331900 8 1 0 -1.022030 0.516975 2.086461 9 16 0 -1.601014 -0.044580 -0.454794 10 8 0 -0.719469 -0.821872 -1.298451 11 8 0 -2.099751 1.284904 -0.585988 12 6 0 1.458488 0.168113 -0.343937 13 6 0 2.326542 0.808308 -1.141862 14 1 0 2.511787 1.872103 -1.091928 15 1 0 2.906987 0.313219 -1.907204 16 6 0 0.650396 0.849681 0.701275 17 6 0 0.822279 2.132241 1.052639 18 1 0 0.229031 2.627518 1.807734 19 1 0 1.562147 2.780289 0.605505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376553 0.000000 3 C 2.412390 2.775497 0.000000 4 C 1.431056 2.426607 1.367492 0.000000 5 H 1.089714 2.153377 3.386889 2.175515 0.000000 6 H 2.176123 3.396309 2.145473 1.086969 2.480664 7 H 3.407534 3.847164 1.090756 2.146469 4.293744 8 H 2.149797 1.095474 3.870523 3.427418 2.497332 9 S 2.773189 2.219999 3.121696 3.180958 3.425416 10 O 2.910610 2.829110 2.200000 2.605456 3.711267 11 O 3.895925 2.926625 4.236713 4.466568 4.523939 12 C 2.876208 2.513520 1.479168 2.486138 3.964022 13 C 4.211705 3.774409 2.452319 3.680009 5.296555 14 H 4.914734 4.228109 3.461225 4.601564 5.989159 15 H 4.865649 4.647350 2.716434 4.048417 5.928421 16 C 2.473166 1.485576 2.513303 2.876767 3.459448 17 C 3.643163 2.459913 3.770778 4.188436 4.508853 18 H 4.009243 2.725495 4.646134 4.840947 4.687853 19 H 4.558511 3.467896 4.221673 4.882891 5.483419 6 7 8 9 10 6 H 0.000000 7 H 2.502069 0.000000 8 H 4.308167 4.938739 0.000000 9 S 3.973234 3.834714 2.666185 0.000000 10 O 3.272455 2.606488 3.652627 1.446742 0.000000 11 O 5.342947 4.941352 2.982144 1.426001 2.617496 12 C 3.474354 2.197060 3.490202 3.068889 2.575784 13 C 4.556885 2.667517 4.660459 4.077398 3.458351 14 H 5.540144 3.746689 4.942306 4.582002 4.212027 15 H 4.743473 2.480456 5.606073 4.749693 3.848402 16 C 3.962008 3.486298 2.196917 2.684222 2.944405 17 C 5.266266 4.664849 2.660704 3.589325 4.078161 18 H 5.893957 5.608074 2.469258 3.950722 4.737756 19 H 5.948833 4.955690 3.740828 4.371465 4.669731 11 12 13 14 15 11 O 0.000000 12 C 3.737228 0.000000 13 C 4.486447 1.341660 0.000000 14 H 4.676223 2.138343 1.080957 0.000000 15 H 5.268511 2.136120 1.080638 1.803047 0.000000 16 C 3.067535 1.486612 2.491652 2.779514 3.490581 17 C 3.455624 2.492586 2.971774 2.742495 4.051607 18 H 3.599409 3.491407 4.050826 3.766917 5.131101 19 H 4.131020 2.781303 2.743410 2.146601 3.769448 16 17 18 19 16 C 0.000000 17 C 1.340881 0.000000 18 H 2.136002 1.080468 0.000000 19 H 2.137220 1.080416 1.801636 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 -0.136939 -1.353364 1.503303 2 6 0 -0.358666 0.000009 1.384494 3 6 0 1.260208 -1.292912 -0.462391 4 6 0 0.683089 -2.022377 0.540030 5 1 0 -0.677211 -1.951890 2.236344 6 1 0 0.722085 -3.108630 0.545896 7 1 0 1.704785 -1.778767 -1.331900 8 1 0 -1.022030 0.516976 2.086461 9 16 0 -1.601014 -0.044579 -0.454794 10 8 0 -0.719470 -0.821871 -1.298451 11 8 0 -2.099750 1.284906 -0.585988 12 6 0 1.458488 0.168112 -0.343937 13 6 0 2.326543 0.808306 -1.141862 14 1 0 2.511788 1.872101 -1.091928 15 1 0 2.906987 0.313217 -1.907204 16 6 0 0.650397 0.849681 0.701275 17 6 0 0.822281 2.132240 1.052639 18 1 0 0.229033 2.627518 1.807734 19 1 0 1.562149 2.780288 0.605505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115632 1.0872300 0.9206051 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.258777505629 -2.557486965908 2.840831007694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.677780706431 0.000017686612 2.616314535572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.381447780875 -2.443249411719 -0.873792313363 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.290851739112 -3.821739524163 1.020508846491 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.279742615538 -3.688538282559 4.226077741870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.364543787724 -5.874460262679 1.031593979986 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 H7 Shell 7 S 6 bf 19 - 19 3.221575839590 -3.361382957423 -2.516926193442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.931356230717 0.976942824580 3.942839919895 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.025478253904 -0.084241480414 -0.859436063931 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 O10 Shell 10 SP 6 bf 30 - 33 -1.359600776000 -1.553111785301 -2.453716744023 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 O11 Shell 11 SP 6 bf 34 - 37 -3.967952636268 2.428119912894 -1.107356794209 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 C12 Shell 12 SP 6 bf 38 - 41 2.756142942670 0.317685529543 -0.649946694018 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 C13 Shell 13 SP 6 bf 42 - 45 4.396528215023 1.527477471470 -2.157806418601 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 H14 Shell 14 S 6 bf 46 - 46 4.746592100793 3.537758409908 -2.063444833881 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 47 - 47 5.493409570348 0.591893994353 -3.604093196596 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 C16 Shell 16 SP 6 bf 48 - 51 1.229071377286 1.605663581799 1.325217736788 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 C17 Shell 17 SP 6 bf 52 - 55 1.553885064980 4.029350477396 1.989199469743 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 H18 Shell 18 S 6 bf 56 - 56 0.432809546252 4.965289241900 3.416122224054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.952033914840 5.253982627620 1.144238665041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6923917126 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) = 0.964530958078E-02 A.U. after 21 cycles NFock= 20 Conv=0.45D-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 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.01D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=4.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.21D-05 Max=9.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.35D-07 Max=5.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.33D-07 Max=9.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.65D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=3.46D-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 -- -1.16993 -1.10483 -1.07544 -1.01744 -0.99419 Alpha occ. eigenvalues -- -0.90492 -0.84852 -0.77316 -0.73852 -0.71857 Alpha occ. eigenvalues -- -0.63534 -0.60928 -0.60130 -0.57825 -0.53764 Alpha occ. eigenvalues -- -0.53729 -0.52992 -0.52105 -0.51198 -0.49241 Alpha occ. eigenvalues -- -0.46902 -0.45576 -0.43720 -0.42986 -0.42584 Alpha occ. eigenvalues -- -0.40438 -0.38143 -0.34567 -0.31092 Alpha virt. eigenvalues -- -0.03965 -0.00493 0.02486 0.03301 0.04178 Alpha virt. eigenvalues -- 0.08490 0.10723 0.13223 0.13557 0.14938 Alpha virt. eigenvalues -- 0.16055 0.17372 0.18686 0.19339 0.20393 Alpha virt. eigenvalues -- 0.20811 0.21092 0.21404 0.21623 0.22094 Alpha virt. eigenvalues -- 0.22348 0.22459 0.23541 0.29178 0.30042 Alpha virt. eigenvalues -- 0.30651 0.31229 0.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16993 -1.10483 -1.07544 -1.01744 -0.99419 1 1 C 1S 0.10838 -0.30412 -0.13799 0.38463 -0.11342 2 1PX 0.00059 -0.04213 -0.02477 0.02264 0.05885 3 1PY 0.04041 -0.05986 -0.03786 0.00007 -0.12264 4 1PZ -0.03811 0.08091 0.02332 -0.05754 -0.05055 5 2 C 1S 0.15772 -0.28057 -0.17358 0.16356 -0.34331 6 1PX 0.00399 -0.08277 -0.04615 -0.02376 -0.03316 7 1PY -0.01025 0.06567 -0.00333 -0.17667 -0.05833 8 1PZ -0.05923 0.04259 0.01370 0.03081 -0.00763 9 3 C 1S 0.08012 -0.30065 -0.14459 0.07464 0.39416 10 1PX -0.02604 0.04693 -0.00584 -0.07768 0.02306 11 1PY 0.02302 -0.04377 -0.02976 -0.13307 0.02256 12 1PZ 0.02597 -0.08075 -0.04160 0.09597 0.00927 13 4 C 1S 0.08064 -0.29551 -0.12729 0.33185 0.21144 14 1PX -0.01401 0.01613 -0.00659 -0.05526 0.07586 15 1PY 0.04238 -0.11290 -0.04911 0.05087 0.02859 16 1PZ -0.00260 0.01289 -0.00113 0.04473 -0.10983 17 5 H 1S 0.02943 -0.09085 -0.04178 0.15100 -0.04975 18 6 H 1S 0.01936 -0.08566 -0.03658 0.12583 0.08424 19 7 H 1S 0.01966 -0.09257 -0.04618 0.00742 0.17720 20 8 H 1S 0.05412 -0.07857 -0.06704 0.04812 -0.16362 21 9 S 1S 0.61768 0.12602 0.08288 0.00664 -0.00450 22 1PX 0.09089 -0.15870 0.19840 -0.02353 -0.03602 23 1PY 0.11698 0.22907 -0.31097 0.01942 0.02508 24 1PZ -0.13550 -0.03202 -0.17142 0.05296 -0.05591 25 1D 0 -0.03251 -0.02521 0.02136 -0.00189 -0.00993 26 1D+1 -0.02856 0.00591 -0.04557 0.00951 -0.00464 27 1D-1 0.02435 -0.01209 0.04314 -0.00811 -0.00330 28 1D+2 -0.03646 -0.03768 0.03016 -0.00412 -0.00706 29 1D-2 -0.07341 -0.02215 -0.01342 -0.00039 -0.00906 30 10 O 1S 0.40435 -0.17339 0.59613 -0.09032 0.02630 31 1PX -0.12775 -0.01896 -0.13689 0.02054 0.02733 32 1PY 0.15097 0.00256 0.09527 -0.02731 -0.00438 33 1PZ 0.13542 -0.06005 0.10859 0.00415 -0.00031 34 11 O 1S 0.42751 0.42127 -0.40918 0.04879 0.09218 35 1PX 0.10919 0.04577 -0.03192 0.00017 -0.00108 36 1PY -0.22879 -0.15085 0.10262 -0.01327 -0.02298 37 1PZ 0.00623 0.00872 -0.03894 0.00965 -0.01337 38 12 C 1S 0.09543 -0.30471 -0.20356 -0.34492 0.27932 39 1PX -0.03725 0.04185 0.00551 -0.07049 0.10345 40 1PY -0.00780 0.03655 -0.00722 -0.14934 -0.11625 41 1PZ 0.01943 -0.03946 -0.02637 0.04668 -0.13632 42 13 C 1S 0.02806 -0.13389 -0.11531 -0.36253 0.27543 43 1PX -0.01748 0.05232 0.03677 0.08090 -0.04470 44 1PY -0.00849 0.03888 0.02300 0.02954 -0.09055 45 1PZ 0.01292 -0.04894 -0.03931 -0.08180 0.02832 46 14 H 1S 0.00986 -0.04551 -0.04401 -0.15471 0.07682 47 15 H 1S 0.00776 -0.04466 -0.03790 -0.12617 0.12774 48 16 C 1S 0.13224 -0.28828 -0.22664 -0.28288 -0.32721 49 1PX -0.03347 -0.00537 -0.00677 -0.10119 0.09768 50 1PY -0.03518 0.07055 0.01054 -0.13331 -0.10884 51 1PZ -0.01213 0.01452 0.00042 0.06454 -0.13915 52 17 C 1S 0.04662 -0.12150 -0.13382 -0.30087 -0.33964 53 1PX -0.01099 0.00496 0.00688 -0.01520 0.04710 54 1PY -0.03175 0.07350 0.06380 0.08679 0.10638 55 1PZ -0.00962 0.01996 0.01797 0.05447 -0.00347 56 18 H 1S 0.01673 -0.03857 -0.04656 -0.09796 -0.14849 57 19 H 1S 0.01325 -0.04249 -0.04861 -0.13661 -0.10685 6 7 8 9 10 O O O O O Eigenvalues -- -0.90492 -0.84852 -0.77316 -0.73852 -0.71857 1 1 C 1S 0.26936 0.29957 -0.09532 0.16061 0.18004 2 1PX -0.11186 0.03500 -0.10528 -0.05787 -0.11331 3 1PY 0.14088 -0.23006 0.17108 0.05387 -0.02040 4 1PZ 0.08770 -0.00469 0.06441 0.12328 0.09229 5 2 C 1S 0.27605 -0.22758 0.26291 0.00434 -0.14847 6 1PX -0.05522 -0.03821 -0.15717 0.02927 -0.10324 7 1PY -0.16123 -0.13340 0.06060 -0.13057 -0.22151 8 1PZ 0.05956 0.06810 0.13420 0.13711 0.03497 9 3 C 1S -0.30236 -0.21010 0.26406 0.09046 0.11935 10 1PX 0.05279 -0.03739 0.07534 0.03882 0.09338 11 1PY 0.15181 -0.13337 -0.14230 0.13125 0.20373 12 1PZ -0.07799 0.05062 -0.13302 -0.10086 -0.08485 13 4 C 1S -0.28521 0.28705 -0.06641 -0.17901 -0.19999 14 1PX -0.11470 -0.11897 0.11871 -0.02331 -0.04569 15 1PY 0.01428 -0.09697 -0.00915 0.08815 0.11147 16 1PZ 0.16505 0.16791 -0.19177 0.03022 0.05973 17 5 H 1S 0.14064 0.19672 -0.04279 0.12394 0.16284 18 6 H 1S -0.13792 0.18241 -0.02298 -0.13400 -0.16050 19 7 H 1S -0.12593 -0.08925 0.24041 0.06664 0.06136 20 8 H 1S 0.11886 -0.09726 0.24387 0.00611 -0.07890 21 9 S 1S 0.03669 -0.02515 0.05670 -0.43728 0.26834 22 1PX 0.01190 -0.04735 0.00096 -0.01505 -0.03000 23 1PY -0.01556 -0.01653 -0.00988 0.03699 -0.03434 24 1PZ 0.05076 -0.06788 0.06181 -0.07906 0.00709 25 1D 0 0.00718 -0.00235 0.00529 -0.00649 0.00104 26 1D+1 0.00448 -0.00850 0.00370 -0.00620 -0.00121 27 1D-1 -0.00107 0.00340 0.00120 -0.00228 -0.00487 28 1D+2 0.00299 -0.00898 0.00033 -0.00776 0.00282 29 1D-2 0.00316 -0.00978 0.00248 -0.01282 0.00029 30 10 O 1S -0.04987 0.05866 -0.00327 0.43865 -0.26374 31 1PX -0.02410 -0.05515 0.01693 0.15896 -0.08788 32 1PY 0.01323 -0.00948 -0.01943 -0.11895 0.08768 33 1PZ 0.00227 -0.02465 0.01211 -0.16075 0.09455 34 11 O 1S -0.04275 0.05697 -0.05286 0.43797 -0.24671 35 1PX 0.00041 -0.01718 0.00789 -0.08721 0.03651 36 1PY -0.00143 -0.00359 -0.01614 0.20156 -0.14555 37 1PZ 0.01135 -0.02011 0.02825 -0.04460 0.00606 38 12 C 1S 0.13419 -0.14452 -0.23790 0.08832 0.17760 39 1PX 0.12284 0.14682 0.15434 -0.00365 -0.00225 40 1PY 0.11413 0.18011 -0.15852 -0.11892 -0.16338 41 1PZ -0.12036 -0.09492 -0.21582 -0.02006 -0.03432 42 13 C 1S 0.36301 0.28001 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0.06664 26 1D+1 0.04860 27 1D-1 0.09104 28 1D+2 0.09759 29 1D-2 0.17965 30 10 O 1S 1.88560 31 1PX 1.53138 32 1PY 1.56885 33 1PZ 1.64472 34 11 O 1S 1.87506 35 1PX 1.56975 36 1PY 1.48797 37 1PZ 1.69729 38 12 C 1S 1.09435 39 1PX 0.96948 40 1PY 0.96046 41 1PZ 0.96757 42 13 C 1S 1.12418 43 1PX 1.03143 44 1PY 1.12511 45 1PZ 1.04613 46 14 H 1S 0.84000 47 15 H 1S 0.84201 48 16 C 1S 1.08693 49 1PX 0.95003 50 1PY 0.95100 51 1PZ 0.96039 52 17 C 1S 1.12288 53 1PX 1.10120 54 1PY 1.03286 55 1PZ 1.08839 56 18 H 1S 0.83875 57 19 H 1S 0.83928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.970632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837952 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830085 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.809781 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.630554 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630075 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.991858 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.326853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839996 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842012 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.948339 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.345327 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838748 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839276 Mulliken charges: 1 1 C -0.038668 2 C -0.302455 3 C 0.029368 4 C -0.265868 5 H 0.140876 6 H 0.162048 7 H 0.147604 8 H 0.169915 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008142 13 C -0.326853 14 H 0.160004 15 H 0.157988 16 C 0.051661 17 C -0.345327 18 H 0.161252 19 H 0.160724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102208 2 C -0.132540 3 C 0.176972 4 C -0.103820 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008142 13 C -0.008861 16 C 0.051661 17 C -0.023352 APT charges: 1 1 C -0.038668 2 C -0.302455 3 C 0.029368 4 C -0.265868 5 H 0.140876 6 H 0.162048 7 H 0.147604 8 H 0.169915 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008142 13 C -0.326853 14 H 0.160004 15 H 0.157988 16 C 0.051661 17 C -0.345327 18 H 0.161252 19 H 0.160724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102208 2 C -0.132540 3 C 0.176972 4 C -0.103820 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008142 13 C -0.008861 16 C 0.051661 17 C -0.023352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9992 Y= -1.0381 Z= 2.1447 Tot= 2.5837 N-N= 3.486923917126D+02 E-N=-6.257118443035D+02 KE=-3.453357898096D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169927 -0.936435 2 O -1.104826 -1.037926 3 O -1.075436 -0.919732 4 O -1.017444 -1.022897 5 O -0.994189 -1.005226 6 O -0.904917 -0.912589 7 O -0.848520 -0.859653 8 O -0.773155 -0.778597 9 O -0.738519 -0.652716 10 O -0.718567 -0.697658 11 O -0.635345 -0.630466 12 O -0.609278 -0.580313 13 O -0.601296 -0.609498 14 O -0.578253 -0.491749 15 O -0.537645 -0.405333 16 O -0.537286 -0.470675 17 O -0.529921 -0.502107 18 O -0.521047 -0.429699 19 O -0.511981 -0.525894 20 O -0.492409 -0.489425 21 O -0.469015 -0.399809 22 O -0.455764 -0.449204 23 O -0.437203 -0.400053 24 O -0.429855 -0.369851 25 O -0.425839 -0.323860 26 O -0.404375 -0.380065 27 O -0.381432 -0.358449 28 O -0.345670 -0.303269 29 O -0.310920 -0.323640 30 V -0.039651 -0.280799 31 V -0.004932 -0.202090 32 V 0.024861 -0.194704 33 V 0.033005 -0.185182 34 V 0.041781 -0.231982 35 V 0.084900 -0.236441 36 V 0.107234 -0.038977 37 V 0.132230 -0.220564 38 V 0.135574 -0.223627 39 V 0.149377 -0.240021 40 V 0.160553 -0.189199 41 V 0.173721 -0.210617 42 V 0.186865 -0.244689 43 V 0.193391 -0.225833 44 V 0.203934 -0.200070 45 V 0.208106 -0.235270 46 V 0.210923 -0.214802 47 V 0.214044 -0.237642 48 V 0.216234 -0.225950 49 V 0.220937 -0.239729 50 V 0.223478 -0.229227 51 V 0.224587 -0.252146 52 V 0.235409 -0.250758 53 V 0.291777 -0.069167 54 V 0.300424 -0.127234 55 V 0.306512 -0.101129 56 V 0.312293 -0.109643 57 V 0.342256 -0.046460 Total kinetic energy from orbitals=-3.453357898096D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.276 -19.387 116.763 -25.521 2.050 69.998 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 0.000004888 0.000006592 -0.000007200 2 6 0.010872198 0.000396580 0.016085884 3 6 0.004283674 -0.001004108 0.001794752 4 6 -0.000008360 -0.000004403 0.000016015 5 1 -0.000003717 0.000000704 0.000005245 6 1 -0.000001942 -0.000005822 -0.000001218 7 1 0.000002810 -0.000000816 0.000001812 8 1 0.000001483 -0.000005597 -0.000000057 9 16 -0.010867478 -0.000404156 -0.016100999 10 8 -0.004279072 0.001013798 -0.001804492 11 8 0.000000441 0.000012157 0.000008563 12 6 0.000004698 -0.000006382 -0.000003988 13 6 0.000005213 0.000003283 -0.000003073 14 1 0.000000875 0.000001979 0.000002173 15 1 -0.000003969 0.000000553 -0.000002435 16 6 -0.000014765 0.000003601 0.000015956 17 6 0.000007431 -0.000004862 -0.000007633 18 1 -0.000002793 -0.000000847 -0.000001249 19 1 -0.000001617 -0.000002254 0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016100999 RMS 0.003745876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017692395 RMS 0.001883097 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00785 0.00171 0.00484 0.00949 0.01123 Eigenvalues --- 0.01602 0.01621 0.01761 0.01809 0.01866 Eigenvalues --- 0.01925 0.02045 0.02431 0.02881 0.03617 Eigenvalues --- 0.04405 0.04448 0.04611 0.05735 0.06014 Eigenvalues --- 0.06950 0.07631 0.08534 0.08594 0.09837 Eigenvalues --- 0.10376 0.10668 0.10729 0.10822 0.12909 Eigenvalues --- 0.14719 0.15021 0.17113 0.25921 0.26115 Eigenvalues --- 0.26763 0.26836 0.26919 0.27683 0.27920 Eigenvalues --- 0.28018 0.33172 0.35195 0.37142 0.39329 Eigenvalues --- 0.44774 0.50978 0.55110 0.61433 0.75528 Eigenvalues --- 0.76425 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.73234 0.31864 -0.19492 0.18521 0.17545 D17 D32 D28 D18 D6 1 -0.17144 0.16411 -0.15435 -0.14541 0.14512 RFO step: Lambda0=6.510209501D-03 Lambda=-5.91145580D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.03743613 RMS(Int)= 0.00682123 Iteration 2 RMS(Cart)= 0.00698291 RMS(Int)= 0.00037187 Iteration 3 RMS(Cart)= 0.00002331 RMS(Int)= 0.00037118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60131 -0.00001 0.00000 0.01001 0.01008 2.61138 R2 2.70430 0.00029 0.00000 -0.01667 -0.01661 2.68770 R3 2.05926 0.00000 0.00000 0.00049 0.00049 2.05975 R4 2.07015 0.00000 0.00000 -0.00350 -0.00350 2.06665 R5 4.19519 0.01769 0.00000 0.05187 0.05191 4.24710 R6 2.80733 0.00003 0.00000 -0.00269 -0.00260 2.80473 R7 2.58418 0.00029 0.00000 0.01730 0.01729 2.60148 R8 2.06123 0.00000 0.00000 -0.00069 -0.00069 2.06054 R9 4.15740 0.00605 0.00000 -0.27259 -0.27290 3.88450 R10 2.79522 0.00020 0.00000 0.00578 0.00601 2.80123 R11 2.05407 0.00001 0.00000 -0.00160 -0.00160 2.05247 R12 2.73395 -0.00047 0.00000 0.01736 0.01690 2.75085 R13 2.69475 0.00001 0.00000 0.00217 0.00217 2.69692 R14 2.53537 0.00001 0.00000 -0.00124 -0.00124 2.53413 R15 2.80929 0.00038 0.00000 0.00047 0.00083 2.81012 R16 2.04271 0.00000 0.00000 0.00056 0.00056 2.04327 R17 2.04211 0.00000 0.00000 0.00006 0.00006 2.04217 R18 2.53390 -0.00001 0.00000 -0.00044 -0.00044 2.53345 R19 2.04179 0.00000 0.00000 -0.00043 -0.00043 2.04136 R20 2.04169 0.00000 0.00000 -0.00062 -0.00062 2.04107 A1 2.08728 0.00003 0.00000 -0.00189 -0.00221 2.08507 A2 2.11554 0.00002 0.00000 -0.00487 -0.00472 2.11083 A3 2.07160 -0.00004 0.00000 0.00602 0.00619 2.07779 A4 2.10157 0.00007 0.00000 -0.00131 -0.00126 2.10031 A5 1.71318 -0.00046 0.00000 -0.00228 -0.00191 1.71127 A6 2.08587 -0.00006 0.00000 -0.00827 -0.00893 2.07694 A7 1.77369 0.00045 0.00000 0.02187 0.02146 1.79514 A8 2.02206 0.00011 0.00000 0.00109 0.00136 2.02342 A9 1.58137 -0.00029 0.00000 0.00104 0.00118 1.58254 A10 2.11619 0.00018 0.00000 0.00090 0.00107 2.11725 A11 1.58382 0.00092 0.00000 0.04682 0.04764 1.63146 A12 2.12323 -0.00047 0.00000 -0.01329 -0.01526 2.10797 A13 1.73067 -0.00122 0.00000 -0.05399 -0.05441 1.67626 A14 2.03663 0.00024 0.00000 0.00618 0.00662 2.04325 A15 1.51033 0.00066 0.00000 0.05270 0.05325 1.56358 A16 2.07816 0.00030 0.00000 -0.00926 -0.00971 2.06845 A17 2.07615 -0.00007 0.00000 0.01071 0.01085 2.08700 A18 2.11987 -0.00020 0.00000 -0.00396 -0.00382 2.11605 A19 1.72434 -0.00245 0.00000 -0.02588 -0.02629 1.69805 A20 1.82681 0.00094 0.00000 -0.01107 -0.01147 1.81533 A21 2.29210 0.00057 0.00000 -0.01115 -0.01202 2.28008 A22 2.02833 0.00138 0.00000 0.03758 0.03719 2.06551 A23 2.10646 -0.00008 0.00000 0.00098 0.00120 2.10766 A24 2.02226 0.00017 0.00000 -0.00618 -0.00663 2.01563 A25 2.15445 -0.00010 0.00000 0.00522 0.00544 2.15989 A26 2.15675 0.00000 0.00000 -0.00143 -0.00143 2.15532 A27 2.15330 0.00000 0.00000 0.00089 0.00089 2.15419 A28 1.97310 0.00000 0.00000 0.00057 0.00057 1.97367 A29 2.01568 0.00011 0.00000 -0.00478 -0.00530 2.01037 A30 2.11020 -0.00006 0.00000 0.00442 0.00468 2.11488 A31 2.15686 -0.00005 0.00000 0.00043 0.00068 2.15754 A32 2.15460 0.00000 0.00000 -0.00094 -0.00094 2.15366 A33 2.15683 0.00000 0.00000 0.00055 0.00055 2.15738 A34 1.97173 0.00000 0.00000 0.00039 0.00039 1.97211 D1 3.09100 -0.00009 0.00000 -0.02050 -0.02036 3.07065 D2 1.19429 -0.00036 0.00000 -0.04501 -0.04465 1.14964 D3 -0.47005 0.00026 0.00000 -0.04326 -0.04318 -0.51323 D4 0.09312 -0.00017 0.00000 -0.01495 -0.01497 0.07814 D5 -1.80359 -0.00044 0.00000 -0.03946 -0.03927 -1.84286 D6 2.81525 0.00018 0.00000 -0.03772 -0.03779 2.77745 D7 0.02996 -0.00018 0.00000 -0.02019 -0.02027 0.00969 D8 -2.96996 -0.00044 0.00000 -0.00031 -0.00037 -2.97033 D9 3.03146 -0.00009 0.00000 -0.02647 -0.02643 3.00503 D10 0.03155 -0.00035 0.00000 -0.00659 -0.00654 0.02501 D11 -0.91342 -0.00010 0.00000 0.01289 0.01303 -0.90039 D12 2.97882 0.00012 0.00000 0.04557 0.04558 3.02439 D13 -3.06846 -0.00016 0.00000 0.00833 0.00829 -3.06018 D14 0.82377 0.00006 0.00000 0.04101 0.04084 0.86461 D15 1.18003 -0.00025 0.00000 0.00446 0.00399 1.18401 D16 -1.21092 -0.00003 0.00000 0.03714 0.03654 -1.17438 D17 0.49938 -0.00033 0.00000 0.03828 0.03815 0.53753 D18 -2.61125 -0.00021 0.00000 0.03609 0.03615 -2.57511 D19 -3.04318 0.00000 0.00000 0.01608 0.01584 -3.02734 D20 0.12937 0.00012 0.00000 0.01390 0.01384 0.14321 D21 -1.24128 0.00037 0.00000 0.04120 0.04063 -1.20065 D22 1.93127 0.00050 0.00000 0.03901 0.03863 1.96990 D23 -2.90453 -0.00043 0.00000 0.02998 0.02989 -2.87464 D24 0.09170 -0.00014 0.00000 0.01080 0.01087 0.10257 D25 -1.13836 -0.00127 0.00000 -0.00438 -0.00440 -1.14277 D26 1.85787 -0.00099 0.00000 -0.02356 -0.02342 1.83445 D27 0.36943 0.00008 0.00000 0.08677 0.08636 0.45579 D28 -2.91752 0.00037 0.00000 0.06759 0.06734 -2.85018 D29 1.10392 -0.00023 0.00000 0.00468 0.00615 1.11006 D30 -3.05270 -0.00001 0.00000 0.00863 0.00893 -3.04377 D31 -1.01957 0.00031 0.00000 0.02211 0.02106 -0.99851 D32 2.82529 -0.00031 0.00000 -0.08516 -0.08489 2.74040 D33 -0.31120 -0.00014 0.00000 -0.08716 -0.08675 -0.39795 D34 -0.18967 0.00018 0.00000 -0.03054 -0.03041 -0.22009 D35 2.95702 0.00035 0.00000 -0.03254 -0.03228 2.92475 D36 -1.90909 0.00121 0.00000 0.00350 0.00342 -1.90567 D37 1.23761 0.00139 0.00000 0.00150 0.00155 1.23916 D38 -0.10525 0.00030 0.00000 -0.01168 -0.01194 -0.11719 D39 1.96314 -0.00060 0.00000 -0.06346 -0.06341 1.89973 D40 -3.13554 0.00009 0.00000 0.00217 0.00224 -3.13330 D41 0.01530 0.00010 0.00000 -0.00083 -0.00076 0.01454 D42 0.00055 -0.00009 0.00000 0.00429 0.00423 0.00478 D43 -3.13180 -0.00009 0.00000 0.00129 0.00122 -3.13058 D44 -0.11447 0.00030 0.00000 0.02377 0.02381 -0.09066 D45 2.99524 0.00018 0.00000 0.02610 0.02594 3.02118 D46 3.03238 0.00048 0.00000 0.02173 0.02190 3.05428 D47 -0.14110 0.00036 0.00000 0.02405 0.02403 -0.11706 D48 -0.04140 -0.00007 0.00000 0.00507 0.00496 -0.03643 D49 3.10911 -0.00006 0.00000 0.00519 0.00509 3.11420 D50 3.13374 0.00006 0.00000 0.00279 0.00289 3.13663 D51 0.00106 0.00006 0.00000 0.00291 0.00301 0.00407 Item Value Threshold Converged? Maximum Force 0.017692 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.208112 0.001800 NO RMS Displacement 0.041024 0.001200 NO Predicted change in Energy= 4.365086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119254 -1.346970 1.519838 2 6 0 -0.365932 0.006219 1.387039 3 6 0 1.192757 -1.274643 -0.495282 4 6 0 0.678874 -2.011304 0.547983 5 1 0 -0.635723 -1.939305 2.275114 6 1 0 0.743424 -3.095465 0.557551 7 1 0 1.594658 -1.757923 -1.386273 8 1 0 -1.031276 0.517853 2.088153 9 16 0 -1.592989 -0.080712 -0.493891 10 8 0 -0.660679 -0.869224 -1.286397 11 8 0 -2.058013 1.257625 -0.665237 12 6 0 1.436608 0.180158 -0.348833 13 6 0 2.323658 0.809298 -1.133449 14 1 0 2.541338 1.865855 -1.059879 15 1 0 2.890376 0.312897 -1.908214 16 6 0 0.643146 0.858557 0.710185 17 6 0 0.828130 2.135914 1.072772 18 1 0 0.246581 2.626496 1.839615 19 1 0 1.567069 2.783642 0.624430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381885 0.000000 3 C 2.405683 2.759212 0.000000 4 C 1.422269 2.421990 1.376644 0.000000 5 H 1.089974 2.155581 3.385293 2.171711 0.000000 6 H 2.174268 3.396935 2.150755 1.086123 2.487725 7 H 3.398802 3.827188 1.090389 2.155043 4.291067 8 H 2.152286 1.093624 3.851429 3.419558 2.495806 9 S 2.798286 2.247470 3.030817 3.158171 3.469598 10 O 2.897643 2.828522 2.055590 2.542380 3.718878 11 O 3.913726 2.939556 4.124169 4.432646 4.570442 12 C 2.871368 2.508517 1.482349 2.486151 3.958760 13 C 4.202051 3.772491 2.455403 3.672645 5.284984 14 H 4.904685 4.230588 3.464126 4.591988 5.974541 15 H 4.854335 4.642875 2.720031 4.040489 5.916589 16 C 2.470049 1.484200 2.511128 2.874663 3.451455 17 C 3.637016 2.461737 3.771425 4.182953 4.493985 18 H 4.003065 2.728708 4.643908 4.833672 4.670617 19 H 4.550538 3.468738 4.226529 4.877114 5.466560 6 7 8 9 10 6 H 0.000000 7 H 2.508400 0.000000 8 H 4.306782 4.913891 0.000000 9 S 3.956398 3.710859 2.709382 0.000000 10 O 3.213689 2.426171 3.667276 1.455685 0.000000 11 O 5.319084 4.791182 3.030282 1.427149 2.619517 12 C 3.468680 2.203955 3.484737 3.044265 2.525637 13 C 4.539140 2.680668 4.660391 4.067097 3.427404 14 H 5.519354 3.759588 4.948817 4.604577 4.217212 15 H 4.722957 2.497919 5.602884 4.717605 3.793950 16 C 3.958237 3.485179 2.195123 2.707827 2.944745 17 C 5.257371 4.668665 2.665804 3.637263 4.100376 18 H 5.884843 5.607744 2.478117 4.019732 4.776518 19 H 5.936898 4.966840 3.745354 4.409210 4.685888 11 12 13 14 15 11 O 0.000000 12 C 3.670616 0.000000 13 C 4.429364 1.341006 0.000000 14 H 4.656148 2.137192 1.081254 0.000000 15 H 5.188839 2.136055 1.080668 1.803658 0.000000 16 C 3.057336 1.487052 2.495102 2.784045 3.493394 17 C 3.481650 2.493228 2.977234 2.748857 4.057404 18 H 3.668684 3.491424 4.056546 3.775122 5.136985 19 H 4.139225 2.782515 2.749655 2.151378 3.777567 16 17 18 19 16 C 0.000000 17 C 1.340645 0.000000 18 H 2.135061 1.080240 0.000000 19 H 2.137040 1.080089 1.801404 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 -0.201347 -1.304088 1.551825 2 6 0 -0.329689 0.064106 1.406287 3 6 0 1.056992 -1.373451 -0.497341 4 6 0 0.507731 -2.048717 0.569184 5 1 0 -0.748069 -1.838786 2.328508 6 1 0 0.475437 -3.134111 0.592438 7 1 0 1.389925 -1.901292 -1.391482 8 1 0 -0.927509 0.641563 2.117038 9 16 0 -1.609942 0.065344 -0.440893 10 8 0 -0.773514 -0.812868 -1.245971 11 8 0 -1.958044 1.437866 -0.619110 12 6 0 1.433655 0.055258 -0.377865 13 6 0 2.351836 0.593041 -1.193971 14 1 0 2.664909 1.626624 -1.141025 15 1 0 2.850832 0.038727 -1.976009 16 6 0 0.732832 0.814504 0.691582 17 6 0 1.040872 2.074323 1.031136 18 1 0 0.526376 2.624078 1.805721 19 1 0 1.822328 2.647863 0.554722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008825 1.0973514 0.9344660 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 349.3547608272 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999017 0.009738 -0.008426 0.042412 Ang= 5.08 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) = 0.999062319397E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000168659 -0.001500103 -0.001141175 2 6 0.006953218 0.001499594 0.010476223 3 6 0.002811366 0.000496175 -0.000425779 4 6 -0.001453826 -0.000913978 0.002134693 5 1 0.000060905 -0.000035967 -0.000020948 6 1 0.000045769 0.000029964 0.000140730 7 1 0.000636753 -0.000149880 0.000019225 8 1 -0.000239286 0.000007877 -0.000287966 9 16 -0.007066312 0.000894292 -0.008188260 10 8 -0.001695235 -0.000846525 -0.002374532 11 8 -0.000126983 0.000046811 0.000154257 12 6 0.000297451 0.000650730 -0.000044566 13 6 -0.000013216 -0.000066114 0.000167068 14 1 -0.000014160 0.000005265 -0.000007283 15 1 0.000004649 0.000001431 0.000009323 16 6 -0.000321560 -0.000121434 -0.000446398 17 6 -0.000032944 0.000021233 -0.000163533 18 1 0.000004417 -0.000015469 -0.000003838 19 1 -0.000019666 -0.000003901 0.000002759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010476223 RMS 0.002325701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010033692 RMS 0.001131800 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.01251 0.00175 0.00491 0.00952 0.01158 Eigenvalues --- 0.01596 0.01637 0.01772 0.01832 0.01873 Eigenvalues --- 0.01926 0.02055 0.02433 0.02903 0.03614 Eigenvalues --- 0.04406 0.04451 0.04623 0.05744 0.06026 Eigenvalues --- 0.06996 0.07621 0.08534 0.08594 0.09829 Eigenvalues --- 0.10370 0.10666 0.10729 0.10822 0.12881 Eigenvalues --- 0.14711 0.15015 0.17112 0.25921 0.26114 Eigenvalues --- 0.26762 0.26836 0.26919 0.27681 0.27920 Eigenvalues --- 0.28018 0.33155 0.35182 0.37086 0.39310 Eigenvalues --- 0.44767 0.50976 0.55089 0.61360 0.75527 Eigenvalues --- 0.76423 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.73874 0.32527 -0.19314 0.18461 0.16552 D32 D28 D17 D6 D18 1 0.16356 -0.16097 -0.16034 0.14371 -0.13397 RFO step: Lambda0=2.282102823D-03 Lambda=-2.08017950D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.03587206 RMS(Int)= 0.00687718 Iteration 2 RMS(Cart)= 0.00708534 RMS(Int)= 0.00038887 Iteration 3 RMS(Cart)= 0.00002498 RMS(Int)= 0.00038810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 0.00109 0.00000 0.01380 0.01396 2.62535 R2 2.68770 -0.00079 0.00000 -0.02310 -0.02302 2.66468 R3 2.05975 -0.00002 0.00000 0.00064 0.00064 2.06039 R4 2.06665 -0.00004 0.00000 -0.00412 -0.00412 2.06253 R5 4.24710 0.01003 0.00000 0.05317 0.05320 4.30030 R6 2.80473 0.00015 0.00000 -0.00375 -0.00366 2.80107 R7 2.60148 0.00229 0.00000 0.02456 0.02446 2.62594 R8 2.06054 0.00029 0.00000 0.00052 0.00052 2.06105 R9 3.88450 0.00377 0.00000 -0.27311 -0.27340 3.61110 R10 2.80123 0.00063 0.00000 0.00746 0.00767 2.80891 R11 2.05247 -0.00003 0.00000 -0.00216 -0.00216 2.05031 R12 2.75085 0.00171 0.00000 0.02538 0.02490 2.77575 R13 2.69692 0.00007 0.00000 0.00231 0.00231 2.69923 R14 2.53413 -0.00014 0.00000 -0.00147 -0.00147 2.53267 R15 2.81012 0.00025 0.00000 0.00021 0.00056 2.81069 R16 2.04327 0.00000 0.00000 0.00068 0.00068 2.04396 R17 2.04217 0.00000 0.00000 0.00004 0.00004 2.04221 R18 2.53345 -0.00005 0.00000 0.00011 0.00011 2.53356 R19 2.04136 -0.00001 0.00000 -0.00034 -0.00034 2.04101 R20 2.04107 -0.00002 0.00000 -0.00072 -0.00072 2.04035 A1 2.08507 0.00021 0.00000 -0.00007 -0.00014 2.08493 A2 2.11083 0.00000 0.00000 -0.00667 -0.00663 2.10419 A3 2.07779 -0.00017 0.00000 0.00737 0.00742 2.08521 A4 2.10031 0.00007 0.00000 -0.00062 -0.00054 2.09976 A5 1.71127 -0.00025 0.00000 -0.01017 -0.00970 1.70157 A6 2.07694 0.00004 0.00000 -0.00309 -0.00368 2.07327 A7 1.79514 -0.00002 0.00000 0.01829 0.01789 1.81304 A8 2.02342 0.00011 0.00000 0.00301 0.00344 2.02686 A9 1.58254 -0.00025 0.00000 -0.00664 -0.00664 1.57590 A10 2.11725 0.00016 0.00000 -0.00139 -0.00178 2.11547 A11 1.63146 0.00045 0.00000 0.04156 0.04236 1.67381 A12 2.10797 -0.00042 0.00000 -0.01753 -0.01987 2.08809 A13 1.67626 -0.00056 0.00000 -0.03243 -0.03281 1.64345 A14 2.04325 0.00019 0.00000 0.00598 0.00579 2.04904 A15 1.56358 0.00048 0.00000 0.06062 0.06115 1.62473 A16 2.06845 0.00007 0.00000 -0.01065 -0.01100 2.05744 A17 2.08700 -0.00004 0.00000 0.01368 0.01384 2.10084 A18 2.11605 0.00002 0.00000 -0.00470 -0.00457 2.11149 A19 1.69805 -0.00133 0.00000 -0.02543 -0.02583 1.67222 A20 1.81533 0.00045 0.00000 -0.01240 -0.01269 1.80265 A21 2.28008 0.00041 0.00000 -0.01054 -0.01147 2.26861 A22 2.06551 0.00032 0.00000 0.03332 0.03290 2.09842 A23 2.10766 0.00002 0.00000 0.00024 0.00047 2.10814 A24 2.01563 0.00005 0.00000 -0.00660 -0.00707 2.00856 A25 2.15989 -0.00007 0.00000 0.00636 0.00659 2.16648 A26 2.15532 -0.00001 0.00000 -0.00150 -0.00151 2.15381 A27 2.15419 0.00000 0.00000 0.00120 0.00120 2.15539 A28 1.97367 0.00000 0.00000 0.00032 0.00032 1.97398 A29 2.01037 0.00032 0.00000 -0.00354 -0.00411 2.00627 A30 2.11488 -0.00008 0.00000 0.00465 0.00493 2.11981 A31 2.15754 -0.00024 0.00000 -0.00096 -0.00070 2.15684 A32 2.15366 -0.00002 0.00000 -0.00136 -0.00136 2.15230 A33 2.15738 0.00001 0.00000 0.00101 0.00101 2.15840 A34 1.97211 0.00000 0.00000 0.00033 0.00033 1.97245 D1 3.07065 -0.00007 0.00000 -0.02140 -0.02127 3.04938 D2 1.14964 0.00009 0.00000 -0.03653 -0.03625 1.11340 D3 -0.51323 0.00052 0.00000 -0.02243 -0.02240 -0.53563 D4 0.07814 -0.00034 0.00000 -0.02701 -0.02702 0.05112 D5 -1.84286 -0.00018 0.00000 -0.04214 -0.04200 -1.88486 D6 2.77745 0.00025 0.00000 -0.02805 -0.02815 2.74930 D7 0.00969 -0.00022 0.00000 -0.02600 -0.02617 -0.01649 D8 -2.97033 -0.00055 0.00000 -0.01406 -0.01420 -2.98454 D9 3.00503 0.00005 0.00000 -0.02169 -0.02168 2.98335 D10 0.02501 -0.00027 0.00000 -0.00974 -0.00971 0.01530 D11 -0.90039 -0.00009 0.00000 0.01381 0.01373 -0.88667 D12 3.02439 -0.00010 0.00000 0.04321 0.04308 3.06747 D13 -3.06018 -0.00007 0.00000 0.01234 0.01219 -3.04799 D14 0.86461 -0.00008 0.00000 0.04173 0.04154 0.90616 D15 1.18401 -0.00011 0.00000 0.00861 0.00810 1.19211 D16 -1.17438 -0.00012 0.00000 0.03800 0.03745 -1.13693 D17 0.53753 -0.00052 0.00000 0.00730 0.00722 0.54475 D18 -2.57511 -0.00034 0.00000 0.00198 0.00209 -2.57302 D19 -3.02734 0.00003 0.00000 0.00549 0.00524 -3.02210 D20 0.14321 0.00022 0.00000 0.00017 0.00011 0.14332 D21 -1.20065 -0.00010 0.00000 0.02305 0.02242 -1.17823 D22 1.96990 0.00009 0.00000 0.01773 0.01729 1.98719 D23 -2.87464 -0.00056 0.00000 0.00445 0.00448 -2.87017 D24 0.10257 -0.00023 0.00000 -0.00595 -0.00580 0.09677 D25 -1.14277 -0.00090 0.00000 -0.00807 -0.00811 -1.15087 D26 1.83445 -0.00058 0.00000 -0.01847 -0.01838 1.81607 D27 0.45579 -0.00011 0.00000 0.08611 0.08561 0.54140 D28 -2.85018 0.00022 0.00000 0.07571 0.07533 -2.77485 D29 1.11006 -0.00007 0.00000 0.01417 0.01552 1.12558 D30 -3.04377 0.00009 0.00000 0.01505 0.01534 -3.02843 D31 -0.99851 0.00031 0.00000 0.02656 0.02568 -0.97282 D32 2.74040 -0.00012 0.00000 -0.09881 -0.09845 2.64196 D33 -0.39795 0.00005 0.00000 -0.09731 -0.09682 -0.49477 D34 -0.22009 0.00031 0.00000 -0.01985 -0.01970 -0.23978 D35 2.92475 0.00048 0.00000 -0.01836 -0.01807 2.90668 D36 -1.90567 0.00068 0.00000 -0.01483 -0.01500 -1.92067 D37 1.23916 0.00085 0.00000 -0.01334 -0.01337 1.22580 D38 -0.11719 0.00007 0.00000 -0.01663 -0.01695 -0.13414 D39 1.89973 -0.00041 0.00000 -0.06592 -0.06594 1.83378 D40 -3.13330 0.00008 0.00000 0.00455 0.00463 -3.12867 D41 0.01454 0.00009 0.00000 0.00137 0.00145 0.01598 D42 0.00478 -0.00011 0.00000 0.00290 0.00282 0.00759 D43 -3.13058 -0.00010 0.00000 -0.00028 -0.00036 -3.13094 D44 -0.09066 0.00035 0.00000 0.04908 0.04913 -0.04153 D45 3.02118 0.00016 0.00000 0.05465 0.05448 3.07566 D46 3.05428 0.00052 0.00000 0.05064 0.05083 3.10512 D47 -0.11706 0.00033 0.00000 0.05621 0.05619 -0.06087 D48 -0.03643 -0.00009 0.00000 0.00884 0.00874 -0.02769 D49 3.11420 -0.00009 0.00000 0.01018 0.01008 3.12427 D50 3.13663 0.00010 0.00000 0.00310 0.00320 3.13983 D51 0.00407 0.00011 0.00000 0.00444 0.00454 0.00861 Item Value Threshold Converged? Maximum Force 0.010034 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.193508 0.001800 NO RMS Displacement 0.038968 0.001200 NO Predicted change in Energy= 1.453758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100410 -1.347978 1.529257 2 6 0 -0.363458 0.009880 1.398440 3 6 0 1.117511 -1.253296 -0.534653 4 6 0 0.668675 -2.003250 0.545657 5 1 0 -0.589882 -1.935105 2.306738 6 1 0 0.762086 -3.084179 0.552434 7 1 0 1.492258 -1.733623 -1.439304 8 1 0 -1.027438 0.512739 2.103788 9 16 0 -1.588795 -0.108270 -0.515470 10 8 0 -0.613386 -0.908754 -1.267372 11 8 0 -2.017951 1.239542 -0.714157 12 6 0 1.416648 0.191329 -0.353025 13 6 0 2.335939 0.802381 -1.113115 14 1 0 2.595149 1.847353 -1.009510 15 1 0 2.892015 0.302953 -1.893655 16 6 0 0.634132 0.867731 0.715788 17 6 0 0.818357 2.146740 1.073115 18 1 0 0.246530 2.634229 1.848933 19 1 0 1.544773 2.798545 0.611336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389275 0.000000 3 C 2.398337 2.743307 0.000000 4 C 1.410085 2.417691 1.389588 0.000000 5 H 1.090311 2.158527 3.384310 2.165644 0.000000 6 H 2.170824 3.399379 2.158753 1.084979 2.495150 7 H 3.390821 3.812647 1.090662 2.165886 4.290540 8 H 2.156788 1.091445 3.831587 3.410978 2.494911 9 S 2.816571 2.275623 2.938629 3.132588 3.507137 10 O 2.877012 2.830708 1.910914 2.475617 3.718630 11 O 3.924936 2.951691 4.009686 4.395541 4.609074 12 C 2.865993 2.503864 1.486410 2.486619 3.952496 13 C 4.188313 3.771301 2.458656 3.660991 5.267793 14 H 4.890963 4.234134 3.467410 4.577881 5.953899 15 H 4.836994 4.639169 2.723539 4.026420 5.897102 16 C 2.471973 1.482265 2.509186 2.876225 3.447495 17 C 3.642149 2.463472 3.772884 4.186052 4.490704 18 H 4.010054 2.731710 4.642514 4.835591 4.667760 19 H 4.554433 3.469515 4.232406 4.881506 5.462471 6 7 8 9 10 6 H 0.000000 7 H 2.514791 0.000000 8 H 4.306613 4.893722 0.000000 9 S 3.939936 3.603905 2.749779 0.000000 10 O 3.152157 2.267974 3.681957 1.468861 0.000000 11 O 5.294093 4.656942 3.074113 1.428372 2.625647 12 C 3.460818 2.211597 3.480344 3.024704 2.483396 13 C 4.511808 2.692492 4.663118 4.073082 3.413253 14 H 5.488151 3.771536 4.959533 4.644774 4.237608 15 H 4.689628 2.512647 5.602292 4.705970 3.761423 16 C 3.957354 3.485376 2.193942 2.722127 2.940259 17 C 5.257070 4.671575 2.671930 3.661018 4.106558 18 H 5.886161 5.607359 2.487703 4.059571 4.796201 19 H 5.934856 4.974780 3.750813 4.420239 4.683083 11 12 13 14 15 11 O 0.000000 12 C 3.609105 0.000000 13 C 4.393932 1.340230 0.000000 14 H 4.662334 2.135943 1.081615 0.000000 15 H 5.135775 2.136050 1.080690 1.804166 0.000000 16 C 3.035873 1.487351 2.499060 2.789606 3.496599 17 C 3.473038 2.493082 2.981603 2.753897 4.062183 18 H 3.693569 3.490781 4.061407 3.782312 5.142023 19 H 4.108579 2.782801 2.753969 2.152951 3.783916 16 17 18 19 16 C 0.000000 17 C 1.340703 0.000000 18 H 2.134190 1.080058 0.000000 19 H 2.137340 1.079708 1.801133 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 -0.269437 -1.260175 1.587064 2 6 0 -0.297959 0.119568 1.427125 3 6 0 0.854473 -1.425127 -0.525194 4 6 0 0.330049 -2.061211 0.593435 5 1 0 -0.818850 -1.735499 2.400077 6 1 0 0.234364 -3.141407 0.628091 7 1 0 1.099890 -1.983265 -1.429516 8 1 0 -0.832768 0.746108 2.143141 9 16 0 -1.608116 0.175696 -0.432660 10 8 0 -0.820703 -0.799294 -1.198773 11 8 0 -1.804784 1.573115 -0.653538 12 6 0 1.407845 -0.051460 -0.397791 13 6 0 2.385035 0.372624 -1.211098 14 1 0 2.826231 1.358171 -1.148374 15 1 0 2.810979 -0.233313 -1.998057 16 6 0 0.802563 0.774588 0.680861 17 6 0 1.221822 2.009173 0.993125 18 1 0 0.778100 2.606008 1.776338 19 1 0 2.029460 2.513630 0.484191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962606 1.1087621 0.9453111 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 350.0938572816 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999100 0.009039 -0.005009 0.041146 Ang= 4.86 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) = 0.970813199677E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 0.001358232 -0.004174661 -0.001692487 2 6 0.000345880 0.002935357 0.000866716 3 6 -0.002633780 0.003435821 -0.006463789 4 6 -0.003485701 -0.002636662 0.006571103 5 1 0.000262055 0.000044756 0.000123283 6 1 0.000347531 0.000055613 0.000319881 7 1 0.002087860 -0.000633316 0.000059566 8 1 0.000035889 0.000005570 -0.000041631 9 16 -0.004310805 0.003447216 0.002461835 10 8 0.004907123 -0.004060719 -0.002761520 11 8 -0.000227872 0.000272015 0.000134178 12 6 0.001529819 0.001649615 0.000191213 13 6 -0.000185068 -0.000119707 0.000354150 14 1 -0.000065263 0.000017364 -0.000043300 15 1 0.000027229 -0.000000632 0.000043551 16 6 0.000079807 -0.000197435 0.000209386 17 6 -0.000038469 0.000008536 -0.000315846 18 1 0.000025337 -0.000040785 -0.000003886 19 1 -0.000059801 -0.000007947 -0.000012403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006571103 RMS 0.002093645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006346766 RMS 0.001010474 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02581 0.00206 0.00533 0.00959 0.01184 Eigenvalues --- 0.01565 0.01649 0.01780 0.01850 0.01907 Eigenvalues --- 0.01950 0.02120 0.02435 0.02950 0.03604 Eigenvalues --- 0.04407 0.04458 0.04661 0.05757 0.06049 Eigenvalues --- 0.07119 0.07577 0.08534 0.08593 0.09805 Eigenvalues --- 0.10360 0.10663 0.10728 0.10821 0.12807 Eigenvalues --- 0.14674 0.14999 0.17110 0.25918 0.26110 Eigenvalues --- 0.26759 0.26836 0.26919 0.27674 0.27919 Eigenvalues --- 0.28017 0.33100 0.35143 0.36916 0.39249 Eigenvalues --- 0.44745 0.50968 0.55026 0.61116 0.75525 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D28 1 0.75357 0.32342 -0.18576 0.18477 -0.17003 D32 D3 D6 D17 R12 1 0.16761 0.13798 0.13246 -0.12617 -0.11323 RFO step: Lambda0=2.655588334D-04 Lambda=-5.04219867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02557808 RMS(Int)= 0.00029289 Iteration 2 RMS(Cart)= 0.00042043 RMS(Int)= 0.00009419 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00327 0.00000 -0.00333 -0.00334 2.62201 R2 2.66468 -0.00244 0.00000 0.00076 0.00081 2.66548 R3 2.06039 -0.00005 0.00000 0.00011 0.00011 2.06050 R4 2.06253 -0.00005 0.00000 -0.00171 -0.00171 2.06082 R5 4.30030 0.00068 0.00000 0.06810 0.06805 4.36836 R6 2.80107 0.00040 0.00000 -0.00429 -0.00437 2.79670 R7 2.62594 0.00635 0.00000 0.00350 0.00355 2.62950 R8 2.06105 0.00095 0.00000 0.00200 0.00200 2.06305 R9 3.61110 -0.00110 0.00000 0.05961 0.05964 3.67074 R10 2.80891 0.00157 0.00000 0.00078 0.00085 2.80976 R11 2.05031 -0.00002 0.00000 -0.00045 -0.00045 2.04986 R12 2.77575 0.00602 0.00000 0.00331 0.00328 2.77903 R13 2.69923 0.00031 0.00000 -0.00290 -0.00290 2.69634 R14 2.53267 -0.00040 0.00000 -0.00006 -0.00006 2.53260 R15 2.81069 0.00026 0.00000 -0.00103 -0.00105 2.80964 R16 2.04396 0.00000 0.00000 -0.00010 -0.00010 2.04385 R17 2.04221 -0.00002 0.00000 -0.00010 -0.00010 2.04211 R18 2.53356 -0.00014 0.00000 0.00113 0.00113 2.53469 R19 2.04101 -0.00003 0.00000 0.00005 0.00005 2.04107 R20 2.04035 -0.00004 0.00000 -0.00006 -0.00006 2.04030 A1 2.08493 0.00033 0.00000 0.00446 0.00427 2.08920 A2 2.10419 -0.00009 0.00000 -0.00078 -0.00075 2.10344 A3 2.08521 -0.00019 0.00000 -0.00162 -0.00159 2.08362 A4 2.09976 -0.00015 0.00000 0.00305 0.00278 2.10255 A5 1.70157 0.00034 0.00000 -0.01909 -0.01894 1.68263 A6 2.07327 0.00007 0.00000 0.01306 0.01249 2.08575 A7 1.81304 -0.00027 0.00000 -0.00494 -0.00496 1.80807 A8 2.02686 0.00004 0.00000 0.00207 0.00187 2.02873 A9 1.57590 0.00001 0.00000 -0.01739 -0.01726 1.55864 A10 2.11547 0.00020 0.00000 -0.00424 -0.00427 2.11120 A11 1.67381 0.00009 0.00000 -0.01084 -0.01080 1.66302 A12 2.08809 -0.00069 0.00000 0.00186 0.00166 2.08975 A13 1.64345 0.00036 0.00000 0.03900 0.03899 1.68244 A14 2.04904 0.00023 0.00000 -0.00408 -0.00419 2.04486 A15 1.62473 0.00054 0.00000 -0.00345 -0.00341 1.62132 A16 2.05744 -0.00026 0.00000 0.00343 0.00332 2.06076 A17 2.10084 0.00011 0.00000 -0.00035 -0.00036 2.10048 A18 2.11149 0.00021 0.00000 -0.00052 -0.00052 2.11096 A19 1.67222 -0.00031 0.00000 0.00011 0.00004 1.67226 A20 1.80265 0.00015 0.00000 -0.00052 -0.00047 1.80217 A21 2.26861 0.00010 0.00000 0.00988 0.00986 2.27847 A22 2.09842 -0.00065 0.00000 -0.00629 -0.00629 2.09213 A23 2.10814 0.00024 0.00000 -0.00217 -0.00209 2.10605 A24 2.00856 -0.00014 0.00000 0.00322 0.00305 2.01161 A25 2.16648 -0.00010 0.00000 -0.00107 -0.00099 2.16549 A26 2.15381 -0.00002 0.00000 0.00041 0.00041 2.15422 A27 2.15539 0.00001 0.00000 0.00006 0.00006 2.15545 A28 1.97398 0.00001 0.00000 -0.00047 -0.00047 1.97351 A29 2.00627 0.00063 0.00000 0.00593 0.00561 2.01188 A30 2.11981 -0.00012 0.00000 -0.00220 -0.00205 2.11776 A31 2.15684 -0.00051 0.00000 -0.00360 -0.00345 2.15340 A32 2.15230 -0.00003 0.00000 -0.00030 -0.00030 2.15200 A33 2.15840 0.00002 0.00000 0.00045 0.00044 2.15884 A34 1.97245 0.00001 0.00000 -0.00015 -0.00015 1.97230 D1 3.04938 0.00023 0.00000 -0.00291 -0.00293 3.04645 D2 1.11340 0.00038 0.00000 0.01488 0.01482 1.12822 D3 -0.53563 0.00016 0.00000 0.04339 0.04353 -0.49210 D4 0.05112 -0.00020 0.00000 -0.01929 -0.01932 0.03181 D5 -1.88486 -0.00005 0.00000 -0.00151 -0.00157 -1.88643 D6 2.74930 -0.00027 0.00000 0.02700 0.02714 2.77644 D7 -0.01649 -0.00020 0.00000 -0.00491 -0.00487 -0.02135 D8 -2.98454 -0.00064 0.00000 -0.02126 -0.02124 -3.00578 D9 2.98335 0.00022 0.00000 0.01136 0.01139 2.99474 D10 0.01530 -0.00021 0.00000 -0.00499 -0.00498 0.01032 D11 -0.88667 -0.00023 0.00000 -0.01106 -0.01109 -0.89775 D12 3.06747 -0.00026 0.00000 -0.02168 -0.02168 3.04579 D13 -3.04799 -0.00011 0.00000 -0.00539 -0.00544 -3.05343 D14 0.90616 -0.00014 0.00000 -0.01602 -0.01604 0.89012 D15 1.19211 -0.00013 0.00000 -0.00202 -0.00208 1.19003 D16 -1.13693 -0.00016 0.00000 -0.01265 -0.01268 -1.14961 D17 0.54475 -0.00003 0.00000 -0.05671 -0.05684 0.48791 D18 -2.57302 0.00010 0.00000 -0.06253 -0.06265 -2.63567 D19 -3.02210 -0.00015 0.00000 -0.01222 -0.01221 -3.03431 D20 0.14332 -0.00002 0.00000 -0.01804 -0.01803 0.12529 D21 -1.17823 -0.00043 0.00000 -0.02635 -0.02631 -1.20455 D22 1.98719 -0.00030 0.00000 -0.03217 -0.03213 1.95506 D23 -2.87017 -0.00098 0.00000 -0.04958 -0.04957 -2.91974 D24 0.09677 -0.00056 0.00000 -0.03310 -0.03308 0.06369 D25 -1.15087 -0.00045 0.00000 -0.01098 -0.01102 -1.16189 D26 1.81607 -0.00003 0.00000 0.00549 0.00548 1.82155 D27 0.54140 0.00011 0.00000 -0.02103 -0.02103 0.52037 D28 -2.77485 0.00054 0.00000 -0.00455 -0.00453 -2.77938 D29 1.12558 -0.00016 0.00000 -0.00546 -0.00549 1.12009 D30 -3.02843 0.00011 0.00000 -0.00487 -0.00493 -3.03336 D31 -0.97282 0.00044 0.00000 -0.00549 -0.00541 -0.97823 D32 2.64196 -0.00023 0.00000 0.00123 0.00123 2.64318 D33 -0.49477 -0.00013 0.00000 0.00503 0.00506 -0.48970 D34 -0.23978 0.00083 0.00000 0.02877 0.02877 -0.21101 D35 2.90668 0.00093 0.00000 0.03258 0.03261 2.93929 D36 -1.92067 0.00010 0.00000 -0.01309 -0.01305 -1.93372 D37 1.22580 0.00020 0.00000 -0.00928 -0.00921 1.21658 D38 -0.13414 -0.00021 0.00000 0.00955 0.00947 -0.12467 D39 1.83378 -0.00026 0.00000 0.01350 0.01346 1.84724 D40 -3.12867 -0.00001 0.00000 0.00269 0.00270 -3.12597 D41 0.01598 0.00002 0.00000 0.00273 0.00274 0.01872 D42 0.00759 -0.00012 0.00000 -0.00147 -0.00148 0.00611 D43 -3.13094 -0.00010 0.00000 -0.00143 -0.00144 -3.13238 D44 -0.04153 0.00032 0.00000 0.03292 0.03291 -0.00862 D45 3.07566 0.00020 0.00000 0.03891 0.03888 3.11455 D46 3.10512 0.00043 0.00000 0.03688 0.03689 -3.14118 D47 -0.06087 0.00030 0.00000 0.04286 0.04287 -0.01800 D48 -0.02769 -0.00004 0.00000 0.00498 0.00496 -0.02273 D49 3.12427 -0.00002 0.00000 0.00520 0.00518 3.12945 D50 3.13983 0.00008 0.00000 -0.00148 -0.00146 3.13837 D51 0.00861 0.00010 0.00000 -0.00127 -0.00125 0.00736 Item Value Threshold Converged? Maximum Force 0.006347 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.089781 0.001800 NO RMS Displacement 0.025545 0.001200 NO Predicted change in Energy=-1.249655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101558 -1.356942 1.525401 2 6 0 -0.337969 0.006484 1.423649 3 6 0 1.121621 -1.255405 -0.540152 4 6 0 0.656286 -2.010945 0.531674 5 1 0 -0.592435 -1.947789 2.299252 6 1 0 0.742449 -3.092258 0.531078 7 1 0 1.529965 -1.736384 -1.431087 8 1 0 -0.994688 0.508421 2.135028 9 16 0 -1.604736 -0.094737 -0.507339 10 8 0 -0.637497 -0.889975 -1.278507 11 8 0 -2.046152 1.251075 -0.680010 12 6 0 1.424067 0.187753 -0.348911 13 6 0 2.354198 0.796326 -1.097656 14 1 0 2.619547 1.838980 -0.987027 15 1 0 2.914081 0.297048 -1.875489 16 6 0 0.638532 0.864778 0.716519 17 6 0 0.800848 2.154720 1.046346 18 1 0 0.227446 2.646017 1.818632 19 1 0 1.508749 2.811802 0.563826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387506 0.000000 3 C 2.402704 2.753050 0.000000 4 C 1.410511 2.419542 1.391469 0.000000 5 H 1.090370 2.156529 3.388156 2.165093 0.000000 6 H 2.170795 3.400910 2.159938 1.084741 2.493625 7 H 3.398038 3.830964 1.091719 2.165901 4.297058 8 H 2.156132 1.090541 3.840109 3.412282 2.494342 9 S 2.825728 2.311636 2.963317 3.140641 3.512194 10 O 2.892610 2.862692 1.942474 2.491426 3.731134 11 O 3.930272 2.981992 4.041879 4.405919 4.606736 12 C 2.868215 2.505912 1.486860 2.489817 3.954691 13 C 4.189001 3.772080 2.457572 3.663112 5.267997 14 H 4.891893 4.232765 3.466800 4.580695 5.954501 15 H 4.836922 4.641613 2.721424 4.027269 5.896050 16 C 2.477511 1.479951 2.511528 2.881712 3.454107 17 C 3.657267 2.460524 3.774762 4.199828 4.510165 18 H 4.027146 2.728156 4.645912 4.850511 4.691082 19 H 4.571229 3.466911 4.232116 4.897613 5.484559 6 7 8 9 10 6 H 0.000000 7 H 2.511707 0.000000 8 H 4.307574 4.912250 0.000000 9 S 3.946229 3.657139 2.778140 0.000000 10 O 3.166844 2.331861 3.706119 1.470597 0.000000 11 O 5.301658 4.719919 3.095408 1.426840 2.631844 12 C 3.463735 2.210118 3.481832 3.046070 2.505133 13 C 4.513491 2.684242 4.663493 4.100685 3.438976 14 H 5.490469 3.763988 4.957853 4.670538 4.259166 15 H 4.689877 2.499623 5.604231 4.737619 3.791980 16 C 3.962742 3.488969 2.192388 2.729606 2.947463 17 C 5.272542 4.670115 2.668235 3.641542 4.091937 18 H 5.903459 5.609159 2.482546 4.034694 4.779502 19 H 5.953673 4.966500 3.747190 4.391941 4.658725 11 12 13 14 15 11 O 0.000000 12 C 3.644543 0.000000 13 C 4.443456 1.340196 0.000000 14 H 4.712604 2.136098 1.081561 0.000000 15 H 5.190689 2.136008 1.080636 1.803793 0.000000 16 C 3.050745 1.486798 2.497884 2.788469 3.495561 17 C 3.449970 2.490804 2.975714 2.746264 4.056331 18 H 3.654903 3.489012 4.055756 3.774278 5.136360 19 H 4.076802 2.779549 2.745441 2.141355 3.774812 16 17 18 19 16 C 0.000000 17 C 1.341299 0.000000 18 H 2.134586 1.080087 0.000000 19 H 2.138106 1.079678 1.801044 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 -0.224814 -1.283993 1.578271 2 6 0 -0.282008 0.096057 1.446503 3 6 0 0.925390 -1.394396 -0.528344 4 6 0 0.403185 -2.056082 0.578752 5 1 0 -0.761292 -1.785998 2.383932 6 1 0 0.345229 -3.138946 0.605363 7 1 0 1.233852 -1.946052 -1.418500 8 1 0 -0.840220 0.697450 2.164840 9 16 0 -1.620137 0.120014 -0.438304 10 8 0 -0.795380 -0.814786 -1.218421 11 8 0 -1.885296 1.508315 -0.633706 12 6 0 1.423123 -0.000438 -0.387293 13 6 0 2.397950 0.461119 -1.182783 14 1 0 2.802949 1.461340 -1.109928 15 1 0 2.858188 -0.126263 -1.964407 16 6 0 0.773345 0.799814 0.684132 17 6 0 1.116997 2.063869 0.972496 18 1 0 0.642109 2.645016 1.749243 19 1 0 1.887772 2.609297 0.448933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960151 1.1006948 0.9356814 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 349.4855839631 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.002059 0.001567 -0.019878 Ang= -2.30 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) = 0.956436782684E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000291701 0.001098800 0.000721873 2 6 0.000932639 -0.000853394 0.001215658 3 6 0.000525414 -0.000366611 0.001340623 4 6 0.000737380 0.000076428 -0.001171988 5 1 -0.000105759 -0.000029129 -0.000071905 6 1 -0.000152672 -0.000014255 -0.000072035 7 1 -0.000691634 0.000171373 -0.000106579 8 1 -0.000018443 0.000028492 0.000169804 9 16 0.000081028 -0.000428362 -0.001893966 10 8 -0.000691317 0.000458386 0.000191653 11 8 -0.000018095 -0.000128338 -0.000000235 12 6 -0.000306847 -0.000156475 -0.000279495 13 6 0.000049468 0.000056753 0.000023300 14 1 0.000013714 -0.000018031 0.000022665 15 1 -0.000005218 0.000005762 -0.000007874 16 6 -0.000032290 0.000076277 -0.000054429 17 6 -0.000039393 0.000037995 -0.000033407 18 1 0.000006487 0.000004482 -0.000004962 19 1 0.000007238 -0.000020153 0.000011301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893966 RMS 0.000501800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434874 RMS 0.000240571 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02863 0.00182 0.00546 0.00961 0.01208 Eigenvalues --- 0.01447 0.01632 0.01776 0.01871 0.01900 Eigenvalues --- 0.01942 0.02244 0.02432 0.02963 0.03611 Eigenvalues --- 0.04406 0.04453 0.04624 0.05766 0.06056 Eigenvalues --- 0.07052 0.07546 0.08534 0.08593 0.09800 Eigenvalues --- 0.10371 0.10666 0.10728 0.10821 0.12826 Eigenvalues --- 0.14657 0.15001 0.17110 0.25916 0.26112 Eigenvalues --- 0.26759 0.26836 0.26919 0.27677 0.27919 Eigenvalues --- 0.28018 0.33122 0.35156 0.36996 0.39255 Eigenvalues --- 0.44749 0.50970 0.55046 0.61157 0.75523 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D17 D33 1 0.71595 0.38537 -0.18010 -0.16588 0.16177 D3 D28 D6 D18 D32 1 0.16112 -0.15993 0.14873 -0.14753 0.14159 RFO step: Lambda0=3.756476920D-05 Lambda=-1.11616240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02107324 RMS(Int)= 0.00013760 Iteration 2 RMS(Cart)= 0.00022180 RMS(Int)= 0.00004132 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62201 -0.00078 0.00000 -0.00008 -0.00004 2.62197 R2 2.66548 0.00069 0.00000 -0.00071 -0.00062 2.66486 R3 2.06050 0.00001 0.00000 0.00004 0.00004 2.06054 R4 2.06082 0.00013 0.00000 -0.00021 -0.00021 2.06061 R5 4.36836 0.00143 0.00000 0.02874 0.02871 4.39707 R6 2.79670 0.00001 0.00000 -0.00101 -0.00100 2.79571 R7 2.62950 -0.00080 0.00000 0.00378 0.00383 2.63332 R8 2.06305 -0.00025 0.00000 -0.00038 -0.00038 2.06267 R9 3.67074 0.00016 0.00000 -0.06227 -0.06229 3.60846 R10 2.80976 -0.00018 0.00000 0.00146 0.00144 2.81120 R11 2.04986 0.00000 0.00000 -0.00067 -0.00067 2.04919 R12 2.77903 -0.00100 0.00000 0.00156 0.00150 2.78053 R13 2.69634 -0.00012 0.00000 -0.00153 -0.00153 2.69480 R14 2.53260 0.00004 0.00000 -0.00038 -0.00038 2.53222 R15 2.80964 -0.00004 0.00000 -0.00010 -0.00012 2.80952 R16 2.04385 -0.00001 0.00000 -0.00004 -0.00004 2.04382 R17 2.04211 0.00000 0.00000 -0.00004 -0.00004 2.04207 R18 2.53469 0.00001 0.00000 0.00031 0.00031 2.53499 R19 2.04107 0.00000 0.00000 -0.00005 -0.00005 2.04102 R20 2.04030 -0.00001 0.00000 -0.00011 -0.00011 2.04018 A1 2.08920 -0.00012 0.00000 -0.00060 -0.00061 2.08860 A2 2.10344 0.00006 0.00000 -0.00015 -0.00015 2.10329 A3 2.08362 0.00004 0.00000 0.00029 0.00029 2.08391 A4 2.10255 -0.00008 0.00000 -0.00024 -0.00020 2.10235 A5 1.68263 -0.00002 0.00000 -0.00510 -0.00508 1.67755 A6 2.08575 0.00013 0.00000 0.00371 0.00360 2.08935 A7 1.80807 0.00022 0.00000 0.00873 0.00870 1.81677 A8 2.02873 -0.00002 0.00000 -0.00039 -0.00036 2.02837 A9 1.55864 -0.00027 0.00000 -0.01160 -0.01155 1.54709 A10 2.11120 -0.00005 0.00000 0.00057 0.00066 2.11186 A11 1.66302 0.00022 0.00000 0.01507 0.01512 1.67814 A12 2.08975 0.00012 0.00000 -0.00371 -0.00390 2.08585 A13 1.68244 -0.00043 0.00000 -0.02299 -0.02302 1.65941 A14 2.04486 -0.00001 0.00000 0.00152 0.00160 2.04646 A15 1.62132 -0.00003 0.00000 0.01331 0.01335 1.63467 A16 2.06076 -0.00001 0.00000 -0.00262 -0.00262 2.05814 A17 2.10048 -0.00001 0.00000 0.00161 0.00161 2.10209 A18 2.11096 0.00001 0.00000 0.00025 0.00025 2.11121 A19 1.67226 -0.00005 0.00000 -0.00138 -0.00148 1.67078 A20 1.80217 0.00007 0.00000 0.00071 0.00072 1.80290 A21 2.27847 0.00006 0.00000 0.00743 0.00748 2.28595 A22 2.09213 0.00008 0.00000 0.00297 0.00292 2.09505 A23 2.10605 0.00008 0.00000 0.00057 0.00064 2.10669 A24 2.01161 -0.00003 0.00000 -0.00209 -0.00222 2.00939 A25 2.16549 -0.00006 0.00000 0.00149 0.00156 2.16705 A26 2.15422 -0.00001 0.00000 -0.00012 -0.00012 2.15409 A27 2.15545 0.00001 0.00000 0.00016 0.00016 2.15561 A28 1.97351 0.00000 0.00000 -0.00003 -0.00003 1.97348 A29 2.01188 -0.00007 0.00000 -0.00033 -0.00043 2.01145 A30 2.11776 0.00005 0.00000 0.00094 0.00098 2.11874 A31 2.15340 0.00001 0.00000 -0.00051 -0.00047 2.15293 A32 2.15200 0.00002 0.00000 -0.00007 -0.00007 2.15193 A33 2.15884 -0.00002 0.00000 0.00003 0.00003 2.15887 A34 1.97230 0.00000 0.00000 0.00005 0.00005 1.97235 D1 3.04645 -0.00006 0.00000 -0.00880 -0.00878 3.03767 D2 1.12822 -0.00029 0.00000 -0.01587 -0.01582 1.11239 D3 -0.49210 0.00002 0.00000 -0.00004 -0.00002 -0.49211 D4 0.03181 0.00008 0.00000 -0.00468 -0.00469 0.02712 D5 -1.88643 -0.00014 0.00000 -0.01174 -0.01173 -1.89815 D6 2.77644 0.00016 0.00000 0.00408 0.00408 2.78053 D7 -0.02135 0.00003 0.00000 0.00234 0.00233 -0.01902 D8 -3.00578 0.00011 0.00000 0.00767 0.00764 -2.99813 D9 2.99474 -0.00011 0.00000 -0.00177 -0.00175 2.99299 D10 0.01032 -0.00003 0.00000 0.00357 0.00356 0.01388 D11 -0.89775 0.00002 0.00000 -0.00665 -0.00661 -0.90436 D12 3.04579 -0.00005 0.00000 -0.01444 -0.01442 3.03137 D13 -3.05343 0.00004 0.00000 -0.00711 -0.00709 -3.06052 D14 0.89012 -0.00002 0.00000 -0.01490 -0.01490 0.87522 D15 1.19003 0.00011 0.00000 -0.00458 -0.00454 1.18549 D16 -1.14961 0.00005 0.00000 -0.01238 -0.01235 -1.16196 D17 0.48791 -0.00003 0.00000 -0.01900 -0.01903 0.46888 D18 -2.63567 -0.00005 0.00000 -0.02500 -0.02502 -2.66069 D19 -3.03431 0.00003 0.00000 -0.01062 -0.01064 -3.04495 D20 0.12529 0.00001 0.00000 -0.01661 -0.01662 0.10867 D21 -1.20455 0.00014 0.00000 -0.00675 -0.00677 -1.21132 D22 1.95506 0.00012 0.00000 -0.01274 -0.01275 1.94230 D23 -2.91974 0.00023 0.00000 0.00721 0.00717 -2.91257 D24 0.06369 0.00014 0.00000 0.00196 0.00195 0.06565 D25 -1.16189 -0.00015 0.00000 -0.01044 -0.01048 -1.17237 D26 1.82155 -0.00023 0.00000 -0.01568 -0.01570 1.80585 D27 0.52037 -0.00004 0.00000 0.01327 0.01323 0.53360 D28 -2.77938 -0.00012 0.00000 0.00803 0.00802 -2.77136 D29 1.12009 0.00007 0.00000 -0.00909 -0.00903 1.11107 D30 -3.03336 -0.00002 0.00000 -0.00977 -0.00978 -3.04315 D31 -0.97823 -0.00008 0.00000 -0.00886 -0.00895 -0.98719 D32 2.64318 0.00000 0.00000 -0.03447 -0.03446 2.60872 D33 -0.48970 0.00001 0.00000 -0.03209 -0.03208 -0.52178 D34 -0.21101 -0.00025 0.00000 -0.02851 -0.02851 -0.23953 D35 2.93929 -0.00024 0.00000 -0.02614 -0.02613 2.91316 D36 -1.93372 0.00025 0.00000 -0.00971 -0.00970 -1.94342 D37 1.21658 0.00027 0.00000 -0.00734 -0.00731 1.20927 D38 -0.12467 -0.00002 0.00000 0.01074 0.01078 -0.11389 D39 1.84724 0.00006 0.00000 0.01391 0.01391 1.86116 D40 -3.12597 0.00003 0.00000 0.00427 0.00428 -3.12169 D41 0.01872 0.00002 0.00000 0.00245 0.00246 0.02118 D42 0.00611 0.00002 0.00000 0.00166 0.00165 0.00776 D43 -3.13238 0.00000 0.00000 -0.00017 -0.00018 -3.13255 D44 -0.00862 0.00002 0.00000 0.03363 0.03362 0.02499 D45 3.11455 0.00005 0.00000 0.03977 0.03975 -3.12889 D46 -3.14118 0.00004 0.00000 0.03610 0.03610 -3.10507 D47 -0.01800 0.00007 0.00000 0.04225 0.04224 0.02423 D48 -0.02273 0.00001 0.00000 0.00558 0.00557 -0.01715 D49 3.12945 0.00000 0.00000 0.00475 0.00475 3.13420 D50 3.13837 -0.00001 0.00000 -0.00092 -0.00091 3.13746 D51 0.00736 -0.00003 0.00000 -0.00174 -0.00174 0.00563 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.076356 0.001800 NO RMS Displacement 0.021082 0.001200 NO Predicted change in Energy=-3.804494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090063 -1.359185 1.531065 2 6 0 -0.325488 0.004876 1.436050 3 6 0 1.101882 -1.249040 -0.551723 4 6 0 0.650803 -2.011455 0.523953 5 1 0 -0.572907 -1.951420 2.308927 6 1 0 0.730336 -3.092872 0.513564 7 1 0 1.489559 -1.724580 -1.454487 8 1 0 -0.976524 0.504717 2.153926 9 16 0 -1.599587 -0.098278 -0.508215 10 8 0 -0.624395 -0.883261 -1.281390 11 8 0 -2.060236 1.241568 -0.669994 12 6 0 1.424846 0.188545 -0.346641 13 6 0 2.373001 0.788111 -1.079517 14 1 0 2.655471 1.824688 -0.955214 15 1 0 2.933084 0.286728 -1.855824 16 6 0 0.638063 0.866919 0.716921 17 6 0 0.784666 2.163170 1.029586 18 1 0 0.209968 2.655957 1.799922 19 1 0 1.480277 2.823782 0.534317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387485 0.000000 3 C 2.402263 2.749714 0.000000 4 C 1.410182 2.418813 1.393494 0.000000 5 H 1.090390 2.156438 3.388447 2.164996 0.000000 6 H 2.171182 3.400262 2.161619 1.084387 2.494932 7 H 3.397387 3.826306 1.091520 2.167956 4.297501 8 H 2.155899 1.090429 3.836140 3.411177 2.493901 9 S 2.833234 2.326829 2.936678 3.128877 3.524840 10 O 2.902055 2.874476 1.909514 2.481576 3.746197 11 O 3.935754 2.995693 4.026923 4.399705 4.613165 12 C 2.866391 2.505073 1.487621 2.489393 3.952532 13 C 4.182427 3.771389 2.458514 3.657137 5.259749 14 H 4.884321 4.232727 3.467601 4.574126 5.944413 15 H 4.829024 4.640492 2.722603 4.019178 5.886123 16 C 2.479625 1.479424 2.510352 2.884864 3.456005 17 C 3.663825 2.460871 3.774168 4.207265 4.517695 18 H 4.035303 2.728983 4.644862 4.858721 4.701053 19 H 4.577847 3.467007 4.232085 4.905879 5.492482 6 7 8 9 10 6 H 0.000000 7 H 2.514333 0.000000 8 H 4.306600 4.906320 0.000000 9 S 3.929398 3.617058 2.799787 0.000000 10 O 3.152704 2.281794 3.721811 1.471393 0.000000 11 O 5.289184 4.691962 3.113182 1.426029 2.636350 12 C 3.462657 2.211687 3.481289 3.042296 2.494377 13 C 4.505361 2.689737 4.664202 4.110173 3.437822 14 H 5.481410 3.769076 4.959885 4.690749 4.265783 15 H 4.678440 2.508027 5.604521 4.744406 3.788735 16 C 3.966083 3.486535 2.191589 2.727570 2.941119 17 C 5.281591 4.667129 2.667657 3.628173 4.075145 18 H 5.913926 5.605144 2.482118 4.023406 4.766205 19 H 5.964028 4.964174 3.746607 4.371598 4.633422 11 12 13 14 15 11 O 0.000000 12 C 3.655025 0.000000 13 C 4.475145 1.339994 0.000000 14 H 4.760176 2.135829 1.081543 0.000000 15 H 5.220264 2.135897 1.080616 1.803743 0.000000 16 C 3.056912 1.486736 2.498682 2.789856 3.496107 17 C 3.439678 2.490577 2.976897 2.748439 4.057380 18 H 3.640715 3.488808 4.056936 3.776542 5.137421 19 H 4.060664 2.779142 2.746884 2.144288 3.776250 16 17 18 19 16 C 0.000000 17 C 1.341461 0.000000 18 H 2.134669 1.080062 0.000000 19 H 2.138219 1.079618 1.801001 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 -0.212858 -1.278995 1.589716 2 6 0 -0.271791 0.100890 1.457198 3 6 0 0.909082 -1.385879 -0.531768 4 6 0 0.400748 -2.051408 0.582006 5 1 0 -0.741002 -1.780230 2.401367 6 1 0 0.338316 -3.133757 0.604781 7 1 0 1.199431 -1.933811 -1.430035 8 1 0 -0.826443 0.702195 2.178189 9 16 0 -1.616235 0.110374 -0.441884 10 8 0 -0.779486 -0.817627 -1.218841 11 8 0 -1.903840 1.493925 -0.633267 12 6 0 1.423591 0.002129 -0.384355 13 6 0 2.415330 0.450822 -1.165835 14 1 0 2.834629 1.444467 -1.084638 15 1 0 2.877601 -0.141739 -1.942307 16 6 0 0.769879 0.808052 0.680320 17 6 0 1.095023 2.082237 0.945370 18 1 0 0.616941 2.668029 1.716616 19 1 0 1.852860 2.631373 0.407124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978928 1.1010791 0.9358926 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 349.5818399018 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002520 0.000456 -0.001796 Ang= 0.36 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) = 0.954670149491E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.000386672 -0.000387279 -0.000580919 2 6 -0.000170903 0.000101243 -0.000374072 3 6 -0.000581231 -0.000064206 -0.000572650 4 6 -0.000324176 0.000169318 0.000691384 5 1 0.000047762 0.000020859 0.000003744 6 1 0.000099883 0.000055963 0.000057892 7 1 0.000515836 -0.000180809 0.000051761 8 1 0.000011598 -0.000055284 0.000031433 9 16 -0.000823742 0.000410237 0.000459543 10 8 0.000400154 -0.000343627 0.000001429 11 8 0.000192273 0.000029365 -0.000000517 12 6 0.000318432 0.000213656 -0.000050868 13 6 -0.000019950 -0.000001200 0.000104132 14 1 -0.000014610 0.000001680 0.000001104 15 1 0.000000748 -0.000008029 0.000005113 16 6 -0.000143056 0.000109512 0.000151172 17 6 0.000112231 -0.000052708 0.000022679 18 1 0.000006488 -0.000007095 -0.000002711 19 1 -0.000014411 -0.000011597 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823742 RMS 0.000265889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674381 RMS 0.000131461 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03033 0.00184 0.00545 0.00958 0.01221 Eigenvalues --- 0.01447 0.01641 0.01781 0.01881 0.01898 Eigenvalues --- 0.01942 0.02262 0.02445 0.03057 0.03622 Eigenvalues --- 0.04406 0.04459 0.04657 0.05766 0.06057 Eigenvalues --- 0.07058 0.07537 0.08534 0.08593 0.09790 Eigenvalues --- 0.10369 0.10665 0.10728 0.10821 0.12804 Eigenvalues --- 0.14622 0.14996 0.17110 0.25913 0.26112 Eigenvalues --- 0.26758 0.26836 0.26918 0.27675 0.27919 Eigenvalues --- 0.28018 0.33114 0.35147 0.36997 0.39245 Eigenvalues --- 0.44743 0.50969 0.55031 0.61144 0.75519 Eigenvalues --- 0.76418 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D28 1 0.72698 0.36851 -0.18435 0.17836 -0.16586 D32 D3 D17 D6 D18 1 0.16186 0.15203 -0.14449 0.14387 -0.12365 RFO step: Lambda0=4.102612323D-06 Lambda=-2.80732647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508473 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62197 0.00015 0.00000 -0.00060 -0.00060 2.62137 R2 2.66486 -0.00060 0.00000 -0.00058 -0.00058 2.66428 R3 2.06054 -0.00003 0.00000 0.00010 0.00010 2.06064 R4 2.06061 -0.00001 0.00000 0.00005 0.00005 2.06066 R5 4.39707 -0.00016 0.00000 -0.00063 -0.00063 4.39644 R6 2.79571 -0.00002 0.00000 -0.00017 -0.00017 2.79553 R7 2.63332 0.00019 0.00000 -0.00123 -0.00123 2.63210 R8 2.06267 0.00022 0.00000 0.00044 0.00044 2.06311 R9 3.60846 0.00006 0.00000 0.01852 0.01852 3.62698 R10 2.81120 0.00026 0.00000 0.00018 0.00018 2.81138 R11 2.04919 -0.00005 0.00000 0.00008 0.00008 2.04927 R12 2.78053 0.00067 0.00000 0.00052 0.00052 2.78105 R13 2.69480 -0.00003 0.00000 0.00045 0.00045 2.69525 R14 2.53222 -0.00009 0.00000 -0.00004 -0.00004 2.53218 R15 2.80952 0.00007 0.00000 0.00047 0.00047 2.80999 R16 2.04382 0.00000 0.00000 0.00003 0.00003 2.04385 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.53499 -0.00005 0.00000 -0.00008 -0.00008 2.53491 R19 2.04102 -0.00001 0.00000 -0.00003 -0.00003 2.04099 R20 2.04018 -0.00002 0.00000 -0.00003 -0.00003 2.04015 A1 2.08860 0.00016 0.00000 0.00097 0.00097 2.08957 A2 2.10329 -0.00008 0.00000 -0.00029 -0.00029 2.10300 A3 2.08391 -0.00008 0.00000 -0.00046 -0.00046 2.08345 A4 2.10235 0.00005 0.00000 -0.00049 -0.00049 2.10186 A5 1.67755 0.00006 0.00000 0.00166 0.00166 1.67921 A6 2.08935 -0.00010 0.00000 -0.00048 -0.00048 2.08887 A7 1.81677 -0.00013 0.00000 -0.00222 -0.00222 1.81455 A8 2.02837 0.00000 0.00000 0.00052 0.00052 2.02889 A9 1.54709 0.00020 0.00000 0.00175 0.00176 1.54885 A10 2.11186 0.00003 0.00000 -0.00069 -0.00068 2.11117 A11 1.67814 -0.00007 0.00000 -0.00558 -0.00558 1.67256 A12 2.08585 -0.00013 0.00000 0.00030 0.00029 2.08614 A13 1.65941 0.00027 0.00000 0.01090 0.01091 1.67032 A14 2.04646 0.00003 0.00000 -0.00065 -0.00065 2.04581 A15 1.63467 0.00004 0.00000 -0.00172 -0.00173 1.63295 A16 2.05814 0.00005 0.00000 0.00056 0.00056 2.05871 A17 2.10209 -0.00002 0.00000 -0.00030 -0.00031 2.10179 A18 2.11121 -0.00002 0.00000 -0.00001 -0.00001 2.11120 A19 1.67078 -0.00022 0.00000 -0.00278 -0.00280 1.66798 A20 1.80290 -0.00001 0.00000 -0.00140 -0.00141 1.80148 A21 2.28595 0.00002 0.00000 -0.00467 -0.00468 2.28127 A22 2.09505 0.00010 0.00000 0.00164 0.00163 2.09668 A23 2.10669 0.00010 0.00000 -0.00002 -0.00002 2.10667 A24 2.00939 -0.00006 0.00000 0.00063 0.00063 2.01002 A25 2.16705 -0.00004 0.00000 -0.00064 -0.00064 2.16641 A26 2.15409 -0.00001 0.00000 -0.00008 -0.00008 2.15401 A27 2.15561 0.00000 0.00000 0.00002 0.00002 2.15563 A28 1.97348 0.00001 0.00000 0.00006 0.00006 1.97354 A29 2.01145 0.00001 0.00000 0.00008 0.00008 2.01153 A30 2.11874 0.00006 0.00000 0.00020 0.00020 2.11894 A31 2.15293 -0.00007 0.00000 -0.00030 -0.00031 2.15263 A32 2.15193 0.00000 0.00000 0.00001 0.00000 2.15193 A33 2.15887 0.00000 0.00000 -0.00002 -0.00002 2.15885 A34 1.97235 0.00000 0.00000 0.00001 0.00001 1.97236 D1 3.03767 0.00008 0.00000 0.00382 0.00382 3.04149 D2 1.11239 0.00018 0.00000 0.00555 0.00555 1.11794 D3 -0.49211 -0.00007 0.00000 0.00262 0.00262 -0.48949 D4 0.02712 0.00000 0.00000 0.00184 0.00184 0.02896 D5 -1.89815 0.00010 0.00000 0.00357 0.00357 -1.89459 D6 2.78053 -0.00015 0.00000 0.00064 0.00064 2.78117 D7 -0.01902 -0.00003 0.00000 -0.00246 -0.00246 -0.02148 D8 -2.99813 -0.00007 0.00000 -0.00417 -0.00417 -3.00230 D9 2.99299 0.00004 0.00000 -0.00049 -0.00049 2.99250 D10 0.01388 0.00000 0.00000 -0.00220 -0.00220 0.01168 D11 -0.90436 0.00008 0.00000 0.00552 0.00553 -0.89884 D12 3.03137 0.00016 0.00000 0.01235 0.01235 3.04372 D13 -3.06052 0.00005 0.00000 0.00608 0.00609 -3.05443 D14 0.87522 0.00012 0.00000 0.01291 0.01290 0.88812 D15 1.18549 0.00000 0.00000 0.00529 0.00529 1.19079 D16 -1.16196 0.00008 0.00000 0.01211 0.01211 -1.14984 D17 0.46888 0.00004 0.00000 0.00138 0.00138 0.47026 D18 -2.66069 0.00011 0.00000 0.00377 0.00377 -2.65692 D19 -3.04495 -0.00009 0.00000 0.00003 0.00003 -3.04492 D20 0.10867 -0.00002 0.00000 0.00241 0.00241 0.11108 D21 -1.21132 -0.00013 0.00000 -0.00152 -0.00152 -1.21283 D22 1.94230 -0.00007 0.00000 0.00087 0.00087 1.94317 D23 -2.91257 -0.00017 0.00000 -0.00586 -0.00586 -2.91843 D24 0.06565 -0.00013 0.00000 -0.00417 -0.00417 0.06148 D25 -1.17237 0.00010 0.00000 0.00342 0.00342 -1.16895 D26 1.80585 0.00014 0.00000 0.00511 0.00511 1.81096 D27 0.53360 0.00008 0.00000 -0.00180 -0.00180 0.53180 D28 -2.77136 0.00013 0.00000 -0.00011 -0.00011 -2.77147 D29 1.11107 -0.00009 0.00000 0.00750 0.00751 1.11858 D30 -3.04315 -0.00003 0.00000 0.00783 0.00782 -3.03533 D31 -0.98719 0.00004 0.00000 0.00824 0.00824 -0.97895 D32 2.60872 -0.00008 0.00000 0.00363 0.00363 2.61236 D33 -0.52178 -0.00003 0.00000 0.00588 0.00588 -0.51590 D34 -0.23953 0.00017 0.00000 0.00756 0.00756 -0.23197 D35 2.91316 0.00022 0.00000 0.00980 0.00980 2.92296 D36 -1.94342 -0.00016 0.00000 -0.00380 -0.00380 -1.94722 D37 1.20927 -0.00011 0.00000 -0.00155 -0.00155 1.20771 D38 -0.11389 0.00000 0.00000 -0.00817 -0.00816 -0.12205 D39 1.86116 -0.00021 0.00000 -0.01513 -0.01511 1.84604 D40 -3.12169 0.00002 0.00000 0.00072 0.00072 -3.12098 D41 0.02118 0.00002 0.00000 0.00147 0.00147 0.02264 D42 0.00776 -0.00003 0.00000 -0.00173 -0.00173 0.00603 D43 -3.13255 -0.00003 0.00000 -0.00098 -0.00098 -3.13354 D44 0.02499 -0.00002 0.00000 -0.00545 -0.00545 0.01954 D45 -3.12889 -0.00009 0.00000 -0.00788 -0.00788 -3.13677 D46 -3.10507 0.00003 0.00000 -0.00312 -0.00312 -3.10819 D47 0.02423 -0.00004 0.00000 -0.00555 -0.00555 0.01868 D48 -0.01715 -0.00003 0.00000 -0.00173 -0.00173 -0.01888 D49 3.13420 -0.00003 0.00000 -0.00105 -0.00105 3.13315 D50 3.13746 0.00004 0.00000 0.00085 0.00085 3.13831 D51 0.00563 0.00004 0.00000 0.00153 0.00153 0.00715 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.021511 0.001800 NO RMS Displacement 0.005081 0.001200 NO Predicted change in Energy=-1.201366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091738 -1.359258 1.528971 2 6 0 -0.327455 0.004447 1.434186 3 6 0 1.105199 -1.250700 -0.550559 4 6 0 0.652637 -2.011451 0.524831 5 1 0 -0.575724 -1.951761 2.305996 6 1 0 0.735220 -3.092704 0.517301 7 1 0 1.500942 -1.728028 -1.449149 8 1 0 -0.978501 0.503612 2.152561 9 16 0 -1.605643 -0.095364 -0.507168 10 8 0 -0.633474 -0.887228 -1.277656 11 8 0 -2.050736 1.249356 -0.674060 12 6 0 1.423433 0.188425 -0.348204 13 6 0 2.369611 0.789685 -1.082205 14 1 0 2.649058 1.827274 -0.959387 15 1 0 2.930457 0.289028 -1.858431 16 6 0 0.636813 0.866389 0.716086 17 6 0 0.786478 2.161546 1.031634 18 1 0 0.212702 2.654057 1.802808 19 1 0 1.483477 2.821644 0.537672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387170 0.000000 3 C 2.401851 2.750837 0.000000 4 C 1.409874 2.418957 1.392845 0.000000 5 H 1.090445 2.156024 3.387756 2.164482 0.000000 6 H 2.170753 3.400338 2.161062 1.084429 2.493944 7 H 3.397325 3.828593 1.091751 2.167151 4.296942 8 H 2.155342 1.090454 3.837483 3.411108 2.492915 9 S 2.834643 2.326495 2.947091 3.136277 3.524321 10 O 2.897144 2.871031 1.919314 2.483328 3.738867 11 O 3.936481 2.994027 4.028084 4.402093 4.615576 12 C 2.866156 2.505269 1.487717 2.489130 3.952443 13 C 4.182635 3.771338 2.458568 3.657448 5.260269 14 H 4.884452 4.232200 3.467645 4.574320 5.945002 15 H 4.829596 4.640722 2.722657 4.020025 5.887010 16 C 2.478926 1.479333 2.511143 2.884231 3.455435 17 C 3.662604 2.460888 3.774697 4.205789 4.516512 18 H 4.034150 2.729117 4.645644 4.857337 4.699826 19 H 4.576452 3.466960 4.232177 4.904005 5.491145 6 7 8 9 10 6 H 0.000000 7 H 2.513085 0.000000 8 H 4.306321 4.909193 0.000000 9 S 3.938683 3.633702 2.797542 0.000000 10 O 3.155839 2.300454 3.717508 1.471669 0.000000 11 O 5.294750 4.698936 3.113777 1.426265 2.633999 12 C 3.462448 2.211534 3.481732 3.046491 2.500355 13 C 4.505840 2.688515 4.664269 4.112982 3.445106 14 H 5.481749 3.768051 4.959384 4.690790 4.271397 15 H 4.679667 2.505902 5.604825 4.748670 3.797695 16 C 3.965302 3.487974 2.191874 2.729456 2.943435 17 C 5.279612 4.668354 2.668403 3.630949 4.079719 18 H 5.911921 5.606912 2.483084 4.025131 4.769273 19 H 5.961528 4.964603 3.747329 4.375304 4.640326 11 12 13 14 15 11 O 0.000000 12 C 3.647137 0.000000 13 C 4.462886 1.339971 0.000000 14 H 4.743782 2.135773 1.081557 0.000000 15 H 5.209343 2.135890 1.080617 1.803792 0.000000 16 C 3.049933 1.486983 2.498464 2.789200 3.496038 17 C 3.433841 2.490556 2.976009 2.746836 4.056531 18 H 3.637473 3.488849 4.056038 3.774801 5.136558 19 H 4.053523 2.778889 2.745558 2.142087 3.774811 16 17 18 19 16 C 0.000000 17 C 1.341417 0.000000 18 H 2.134617 1.080045 0.000000 19 H 2.138151 1.079600 1.800979 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 -0.210187 -1.284768 1.584132 2 6 0 -0.272014 0.095086 1.455994 3 6 0 0.915402 -1.385483 -0.535252 4 6 0 0.407733 -2.053388 0.576589 5 1 0 -0.738089 -1.789494 2.393849 6 1 0 0.350408 -3.136070 0.598950 7 1 0 1.214056 -1.932938 -1.431365 8 1 0 -0.827350 0.692596 2.179647 9 16 0 -1.621245 0.111696 -0.439231 10 8 0 -0.787127 -0.818853 -1.216494 11 8 0 -1.895604 1.497975 -0.632080 12 6 0 1.422925 0.005074 -0.386680 13 6 0 2.411558 0.459770 -1.168588 14 1 0 2.826205 1.455278 -1.086137 15 1 0 2.875232 -0.129032 -1.947080 16 6 0 0.768605 0.806253 0.681541 17 6 0 1.094631 2.078823 0.952968 18 1 0 0.616915 2.661095 1.727075 19 1 0 1.852481 2.630257 0.417133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970801 1.1011844 0.9350387 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 349.5364126648 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001449 -0.000482 -0.000423 Ang= -0.18 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) = 0.953653915309E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000097959 0.000138565 0.000205566 2 6 -0.000004191 -0.000038263 0.000087715 3 6 0.000134793 -0.000061462 0.000191453 4 6 0.000147169 -0.000008253 -0.000272965 5 1 -0.000008771 0.000001054 0.000005195 6 1 -0.000004685 -0.000013475 -0.000007444 7 1 -0.000124865 0.000052843 -0.000024507 8 1 -0.000010068 0.000011254 0.000000597 9 16 0.000261665 -0.000166067 -0.000200582 10 8 -0.000196689 0.000132956 0.000066817 11 8 -0.000023291 0.000010853 -0.000016738 12 6 -0.000088747 -0.000056790 -0.000005694 13 6 -0.000016887 0.000008919 -0.000017092 14 1 0.000000330 -0.000004030 0.000001185 15 1 -0.000002418 0.000000976 -0.000000607 16 6 0.000008720 0.000016254 -0.000040542 17 6 0.000024755 -0.000025402 0.000029344 18 1 -0.000001850 0.000001327 0.000000011 19 1 0.000002988 -0.000001259 -0.000001712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272965 RMS 0.000090673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268041 RMS 0.000044686 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03085 0.00139 0.00500 0.00958 0.01221 Eigenvalues --- 0.01451 0.01644 0.01781 0.01882 0.01926 Eigenvalues --- 0.01953 0.02324 0.02459 0.03188 0.03682 Eigenvalues --- 0.04406 0.04466 0.04732 0.05771 0.06055 Eigenvalues --- 0.07066 0.07538 0.08534 0.08593 0.09792 Eigenvalues --- 0.10381 0.10665 0.10728 0.10821 0.12813 Eigenvalues --- 0.14627 0.15000 0.17112 0.25914 0.26123 Eigenvalues --- 0.26758 0.26836 0.26918 0.27676 0.27920 Eigenvalues --- 0.28018 0.33117 0.35170 0.37239 0.39353 Eigenvalues --- 0.44748 0.50970 0.55037 0.61154 0.75520 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D28 1 0.73024 0.37956 -0.18138 0.17911 -0.16086 D32 D3 D17 D6 D18 1 0.15848 0.15691 -0.14556 0.14542 -0.12250 RFO step: Lambda0=3.591539314D-07 Lambda=-3.43380000D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751256 RMS(Int)= 0.00001266 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62137 -0.00006 0.00000 0.00029 0.00029 2.62166 R2 2.66428 0.00022 0.00000 0.00035 0.00036 2.66463 R3 2.06064 0.00001 0.00000 -0.00007 -0.00007 2.06057 R4 2.06066 0.00001 0.00000 -0.00008 -0.00008 2.06058 R5 4.39644 0.00007 0.00000 -0.00298 -0.00298 4.39346 R6 2.79553 0.00000 0.00000 0.00024 0.00024 2.79577 R7 2.63210 -0.00012 0.00000 0.00000 0.00000 2.63209 R8 2.06311 -0.00005 0.00000 -0.00020 -0.00020 2.06291 R9 3.62698 0.00001 0.00000 -0.00326 -0.00326 3.62372 R10 2.81138 -0.00007 0.00000 -0.00008 -0.00008 2.81129 R11 2.04927 0.00001 0.00000 0.00005 0.00005 2.04932 R12 2.78105 -0.00027 0.00000 -0.00051 -0.00051 2.78054 R13 2.69525 0.00002 0.00000 0.00024 0.00024 2.69549 R14 2.53218 0.00000 0.00000 0.00004 0.00004 2.53222 R15 2.80999 -0.00002 0.00000 0.00007 0.00007 2.81006 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R17 2.04207 0.00000 0.00000 0.00002 0.00002 2.04209 R18 2.53491 -0.00002 0.00000 -0.00012 -0.00012 2.53479 R19 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04097 R20 2.04015 0.00000 0.00000 0.00002 0.00002 2.04016 A1 2.08957 -0.00005 0.00000 -0.00025 -0.00025 2.08932 A2 2.10300 0.00002 0.00000 0.00011 0.00011 2.10311 A3 2.08345 0.00003 0.00000 0.00011 0.00011 2.08356 A4 2.10186 0.00000 0.00000 0.00024 0.00024 2.10211 A5 1.67921 -0.00001 0.00000 0.00066 0.00066 1.67987 A6 2.08887 0.00001 0.00000 -0.00109 -0.00110 2.08777 A7 1.81455 0.00005 0.00000 0.00007 0.00007 1.81463 A8 2.02889 0.00000 0.00000 0.00034 0.00035 2.02924 A9 1.54885 -0.00006 0.00000 0.00050 0.00050 1.54934 A10 2.11117 0.00000 0.00000 0.00019 0.00019 2.11136 A11 1.67256 0.00004 0.00000 0.00014 0.00014 1.67269 A12 2.08614 0.00002 0.00000 0.00060 0.00060 2.08674 A13 1.67032 -0.00006 0.00000 -0.00176 -0.00175 1.66857 A14 2.04581 0.00000 0.00000 -0.00012 -0.00012 2.04569 A15 1.63295 -0.00003 0.00000 -0.00063 -0.00063 1.63232 A16 2.05871 0.00000 0.00000 0.00009 0.00009 2.05880 A17 2.10179 0.00000 0.00000 -0.00008 -0.00008 2.10170 A18 2.11120 0.00000 0.00000 -0.00005 -0.00005 2.11115 A19 1.66798 0.00007 0.00000 0.00183 0.00183 1.66980 A20 1.80148 0.00000 0.00000 0.00080 0.00080 1.80228 A21 2.28127 -0.00002 0.00000 -0.00065 -0.00065 2.28062 A22 2.09668 -0.00001 0.00000 -0.00198 -0.00198 2.09470 A23 2.10667 -0.00001 0.00000 0.00005 0.00005 2.10672 A24 2.01002 0.00003 0.00000 0.00028 0.00027 2.01029 A25 2.16641 -0.00001 0.00000 -0.00031 -0.00030 2.16611 A26 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 2.15563 0.00000 0.00000 -0.00003 -0.00003 2.15561 A28 1.97354 0.00000 0.00000 0.00004 0.00004 1.97358 A29 2.01153 0.00000 0.00000 -0.00017 -0.00018 2.01134 A30 2.11894 0.00000 0.00000 -0.00003 -0.00003 2.11891 A31 2.15263 0.00000 0.00000 0.00019 0.00020 2.15282 A32 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A33 2.15885 0.00000 0.00000 -0.00004 -0.00004 2.15881 A34 1.97236 0.00000 0.00000 0.00005 0.00005 1.97241 D1 3.04149 -0.00001 0.00000 -0.00045 -0.00045 3.04104 D2 1.11794 -0.00007 0.00000 -0.00106 -0.00106 1.11688 D3 -0.48949 0.00000 0.00000 -0.00187 -0.00187 -0.49136 D4 0.02896 0.00001 0.00000 -0.00018 -0.00018 0.02878 D5 -1.89459 -0.00005 0.00000 -0.00079 -0.00079 -1.89538 D6 2.78117 0.00002 0.00000 -0.00160 -0.00160 2.77957 D7 -0.02148 0.00000 0.00000 -0.00189 -0.00189 -0.02337 D8 -3.00230 0.00002 0.00000 -0.00163 -0.00163 -3.00393 D9 2.99250 -0.00002 0.00000 -0.00216 -0.00216 2.99034 D10 0.01168 -0.00001 0.00000 -0.00190 -0.00190 0.00978 D11 -0.89884 0.00000 0.00000 0.00449 0.00449 -0.89435 D12 3.04372 0.00000 0.00000 0.00413 0.00414 3.04785 D13 -3.05443 0.00000 0.00000 0.00396 0.00396 -3.05047 D14 0.88812 -0.00001 0.00000 0.00361 0.00361 0.89173 D15 1.19079 0.00000 0.00000 0.00347 0.00346 1.19425 D16 -1.14984 0.00000 0.00000 0.00311 0.00311 -1.14673 D17 0.47026 0.00002 0.00000 0.00811 0.00811 0.47837 D18 -2.65692 0.00001 0.00000 0.00920 0.00920 -2.64772 D19 -3.04492 0.00003 0.00000 0.00675 0.00675 -3.03818 D20 0.11108 0.00002 0.00000 0.00783 0.00783 0.11891 D21 -1.21283 0.00006 0.00000 0.00712 0.00712 -1.20571 D22 1.94317 0.00005 0.00000 0.00820 0.00820 1.95137 D23 -2.91843 0.00005 0.00000 0.00213 0.00213 -2.91630 D24 0.06148 0.00003 0.00000 0.00186 0.00186 0.06334 D25 -1.16895 0.00000 0.00000 0.00017 0.00018 -1.16877 D26 1.81096 -0.00002 0.00000 -0.00009 -0.00009 1.81087 D27 0.53180 -0.00001 0.00000 -0.00037 -0.00037 0.53143 D28 -2.77147 -0.00002 0.00000 -0.00064 -0.00064 -2.77211 D29 1.11858 0.00003 0.00000 0.00518 0.00518 1.12376 D30 -3.03533 0.00003 0.00000 0.00508 0.00508 -3.03025 D31 -0.97895 0.00001 0.00000 0.00465 0.00465 -0.97429 D32 2.61236 0.00001 0.00000 0.00831 0.00831 2.62067 D33 -0.51590 0.00000 0.00000 0.00662 0.00662 -0.50928 D34 -0.23197 -0.00004 0.00000 0.00586 0.00586 -0.22611 D35 2.92296 -0.00005 0.00000 0.00416 0.00416 2.92713 D36 -1.94722 0.00004 0.00000 0.00820 0.00819 -1.93902 D37 1.20771 0.00003 0.00000 0.00650 0.00650 1.21421 D38 -0.12205 -0.00001 0.00000 -0.00583 -0.00583 -0.12789 D39 1.84604 0.00004 0.00000 -0.00324 -0.00324 1.84280 D40 -3.12098 0.00000 0.00000 -0.00171 -0.00171 -3.12269 D41 0.02264 0.00000 0.00000 -0.00150 -0.00150 0.02114 D42 0.00603 0.00001 0.00000 0.00014 0.00014 0.00617 D43 -3.13354 0.00001 0.00000 0.00035 0.00035 -3.13318 D44 0.01954 -0.00002 0.00000 -0.00998 -0.00998 0.00956 D45 -3.13677 -0.00001 0.00000 -0.01109 -0.01109 3.13532 D46 -3.10819 -0.00002 0.00000 -0.01174 -0.01174 -3.11994 D47 0.01868 -0.00001 0.00000 -0.01285 -0.01285 0.00583 D48 -0.01888 0.00000 0.00000 -0.00086 -0.00086 -0.01974 D49 3.13315 0.00000 0.00000 -0.00100 -0.00100 3.13214 D50 3.13831 -0.00001 0.00000 0.00032 0.00032 3.13863 D51 0.00715 -0.00001 0.00000 0.00018 0.00017 0.00733 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.023879 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-1.537185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094449 -1.358243 1.529909 2 6 0 -0.330997 0.005300 1.432651 3 6 0 1.106904 -1.251423 -0.547424 4 6 0 0.653689 -2.010886 0.528598 5 1 0 -0.580480 -1.950274 2.305964 6 1 0 0.738503 -3.092008 0.523411 7 1 0 1.503848 -1.729580 -1.444914 8 1 0 -0.984927 0.504985 2.147972 9 16 0 -1.600370 -0.096162 -0.512506 10 8 0 -0.629330 -0.893301 -1.278447 11 8 0 -2.041392 1.249198 -0.686019 12 6 0 1.421239 0.188981 -0.348431 13 6 0 2.361035 0.792841 -1.088514 14 1 0 2.636422 1.831951 -0.969388 15 1 0 2.920090 0.292987 -1.866564 16 6 0 0.637002 0.866238 0.718115 17 6 0 0.792483 2.159216 1.039461 18 1 0 0.220553 2.650963 1.812482 19 1 0 1.492934 2.818187 0.548871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387322 0.000000 3 C 2.402077 2.750929 0.000000 4 C 1.410063 2.419076 1.392844 0.000000 5 H 1.090408 2.156198 3.387843 2.164688 0.000000 6 H 2.170896 3.400569 2.161056 1.084456 2.494146 7 H 3.397354 3.828426 1.091644 2.167177 4.296768 8 H 2.155591 1.090410 3.837432 3.411311 2.493359 9 S 2.834097 2.324918 2.943668 3.135419 3.524441 10 O 2.896400 2.871680 1.917590 2.482045 3.737323 11 O 3.936962 2.993576 4.022944 4.400785 4.617667 12 C 2.866944 2.505259 1.487672 2.489524 3.953366 13 C 4.184818 3.771409 2.458584 3.659368 5.263048 14 H 4.886868 4.232259 3.467661 4.576308 5.948245 15 H 4.832187 4.640813 2.722678 4.022587 5.890348 16 C 2.478375 1.479458 2.511351 2.883408 3.454891 17 C 3.660560 2.460926 3.774854 4.203570 4.514085 18 H 4.031476 2.729104 4.645793 4.854771 4.696441 19 H 4.574361 3.467005 4.232329 4.901499 5.488592 6 7 8 9 10 6 H 0.000000 7 H 2.513218 0.000000 8 H 4.306712 4.908779 0.000000 9 S 3.939359 3.629547 2.796121 0.000000 10 O 3.154674 2.297285 3.717796 1.471400 0.000000 11 O 5.294961 4.692309 3.114719 1.426394 2.633476 12 C 3.462821 2.211329 3.481598 3.039466 2.498219 13 C 4.508100 2.687824 4.664029 4.100590 3.438231 14 H 5.484152 3.767407 4.959127 4.677261 4.264698 15 H 4.682894 2.504857 5.604516 4.734920 3.788343 16 C 3.964332 3.488322 2.192179 2.728823 2.947174 17 C 5.276796 4.669143 2.669169 3.636080 4.088045 18 H 5.908612 5.607730 2.484141 4.033365 4.778908 19 H 5.958206 4.965631 3.748043 4.380466 4.649542 11 12 13 14 15 11 O 0.000000 12 C 3.637010 0.000000 13 C 4.444280 1.339995 0.000000 14 H 4.722483 2.135792 1.081563 0.000000 15 H 5.188866 2.135907 1.080628 1.803830 0.000000 16 C 3.048286 1.487019 2.498316 2.788897 3.495951 17 C 3.440387 2.490663 2.975839 2.746396 4.056415 18 H 3.650185 3.488918 4.055867 3.774388 5.136432 19 H 4.059328 2.779031 2.745297 2.141340 3.774617 16 17 18 19 16 C 0.000000 17 C 1.341354 0.000000 18 H 2.134552 1.080037 0.000000 19 H 2.138076 1.079608 1.801008 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 -0.222692 -1.283035 1.585079 2 6 0 -0.270428 0.097550 1.457135 3 6 0 0.898154 -1.394892 -0.536516 4 6 0 0.386643 -2.057656 0.576639 5 1 0 -0.755262 -1.782515 2.394942 6 1 0 0.319562 -3.139792 0.599582 7 1 0 1.188478 -1.945031 -1.433593 8 1 0 -0.819271 0.700815 2.180900 9 16 0 -1.617968 0.129718 -0.437157 10 8 0 -0.798872 -0.813705 -1.214364 11 8 0 -1.873588 1.519237 -0.633363 12 6 0 1.417990 -0.008652 -0.390645 13 6 0 2.402607 0.439638 -1.181309 14 1 0 2.824756 1.432269 -1.102236 15 1 0 2.855057 -0.151942 -1.964304 16 6 0 0.778968 0.796935 0.683555 17 6 0 1.125938 2.062443 0.961640 18 1 0 0.659418 2.647689 1.740311 19 1 0 1.891361 2.604768 0.427259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944188 1.1028703 0.9375408 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 349.5881205897 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000463 -0.001115 0.005588 Ang= -0.66 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) = 0.953602078522E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000093391 -0.000050214 -0.000043794 2 6 0.000001371 -0.000021590 -0.000085595 3 6 -0.000071569 0.000044284 -0.000061054 4 6 -0.000053276 -0.000015618 0.000173232 5 1 0.000009505 -0.000001314 0.000007145 6 1 -0.000007118 0.000004136 -0.000002959 7 1 0.000032314 -0.000029016 -0.000022595 8 1 0.000013295 0.000017425 0.000018628 9 16 -0.000301620 0.000095385 0.000040125 10 8 0.000203433 -0.000048744 -0.000076276 11 8 0.000006172 -0.000008831 0.000013563 12 6 0.000045639 0.000033521 0.000027122 13 6 0.000005832 -0.000007019 0.000003244 14 1 0.000001512 0.000003856 -0.000000104 15 1 0.000002770 -0.000000797 0.000001204 16 6 0.000011468 -0.000024875 -0.000002541 17 6 0.000005530 0.000009095 0.000008236 18 1 0.000002224 -0.000000614 -0.000001017 19 1 -0.000000874 0.000000930 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301620 RMS 0.000062812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208357 RMS 0.000032757 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03005 0.00157 0.00582 0.00963 0.01214 Eigenvalues --- 0.01427 0.01643 0.01780 0.01878 0.01926 Eigenvalues --- 0.01951 0.02326 0.02462 0.03187 0.03689 Eigenvalues --- 0.04404 0.04464 0.04689 0.05742 0.06021 Eigenvalues --- 0.07004 0.07540 0.08534 0.08593 0.09797 Eigenvalues --- 0.10385 0.10665 0.10728 0.10821 0.12816 Eigenvalues --- 0.14637 0.15001 0.17115 0.25915 0.26126 Eigenvalues --- 0.26755 0.26836 0.26918 0.27676 0.27920 Eigenvalues --- 0.28018 0.33119 0.35180 0.37306 0.39411 Eigenvalues --- 0.44752 0.50970 0.55038 0.61148 0.75521 Eigenvalues --- 0.76415 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D3 1 0.72666 0.38500 -0.17978 0.16991 0.16204 D28 D17 D6 D32 D18 1 -0.15873 -0.15844 0.14911 0.14692 -0.13731 RFO step: Lambda0=1.074413575D-07 Lambda=-1.30958090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230907 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62166 0.00003 0.00000 -0.00015 -0.00015 2.62150 R2 2.66463 -0.00011 0.00000 -0.00007 -0.00007 2.66456 R3 2.06057 0.00000 0.00000 0.00004 0.00004 2.06061 R4 2.06058 0.00001 0.00000 0.00006 0.00006 2.06064 R5 4.39346 0.00008 0.00000 0.00178 0.00178 4.39524 R6 2.79577 0.00000 0.00000 -0.00011 -0.00011 2.79567 R7 2.63209 0.00009 0.00000 0.00002 0.00002 2.63211 R8 2.06291 0.00004 0.00000 0.00012 0.00012 2.06303 R9 3.62372 -0.00001 0.00000 0.00129 0.00129 3.62501 R10 2.81129 0.00003 0.00000 0.00000 0.00000 2.81129 R11 2.04932 0.00000 0.00000 -0.00002 -0.00002 2.04930 R12 2.78054 0.00021 0.00000 0.00025 0.00025 2.78079 R13 2.69549 -0.00001 0.00000 -0.00012 -0.00012 2.69538 R14 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53221 R15 2.81006 -0.00002 0.00000 -0.00011 -0.00011 2.80995 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.53479 0.00001 0.00000 0.00004 0.00004 2.53483 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R20 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 A1 2.08932 0.00002 0.00000 -0.00001 -0.00001 2.08931 A2 2.10311 -0.00001 0.00000 0.00002 0.00002 2.10314 A3 2.08356 -0.00001 0.00000 -0.00002 -0.00001 2.08355 A4 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A5 1.67987 0.00004 0.00000 -0.00007 -0.00007 1.67980 A6 2.08777 -0.00001 0.00000 0.00022 0.00022 2.08799 A7 1.81463 -0.00004 0.00000 -0.00033 -0.00033 1.81430 A8 2.02924 0.00000 0.00000 -0.00025 -0.00025 2.02899 A9 1.54934 0.00005 0.00000 0.00039 0.00039 1.54974 A10 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A11 1.67269 0.00001 0.00000 0.00056 0.00056 1.67325 A12 2.08674 -0.00001 0.00000 -0.00017 -0.00017 2.08657 A13 1.66857 0.00000 0.00000 0.00018 0.00018 1.66874 A14 2.04569 0.00000 0.00000 0.00006 0.00006 2.04575 A15 1.63232 0.00001 0.00000 -0.00034 -0.00033 1.63198 A16 2.05880 -0.00001 0.00000 -0.00006 -0.00006 2.05874 A17 2.10170 0.00000 0.00000 0.00002 0.00002 2.10173 A18 2.11115 0.00001 0.00000 0.00002 0.00002 2.11117 A19 1.66980 -0.00010 0.00000 -0.00107 -0.00107 1.66873 A20 1.80228 0.00002 0.00000 -0.00070 -0.00070 1.80159 A21 2.28062 0.00001 0.00000 0.00028 0.00028 2.28091 A22 2.09470 0.00004 0.00000 0.00120 0.00120 2.09589 A23 2.10672 0.00000 0.00000 0.00002 0.00002 2.10674 A24 2.01029 -0.00002 0.00000 -0.00018 -0.00018 2.01011 A25 2.16611 0.00001 0.00000 0.00015 0.00015 2.16627 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A28 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A29 2.01134 0.00000 0.00000 0.00010 0.00010 2.01145 A30 2.11891 -0.00001 0.00000 -0.00005 -0.00005 2.11886 A31 2.15282 0.00000 0.00000 -0.00006 -0.00006 2.15277 A32 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A33 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A34 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97238 D1 3.04104 0.00002 0.00000 0.00002 0.00002 3.04105 D2 1.11688 0.00004 0.00000 0.00045 0.00045 1.11733 D3 -0.49136 -0.00004 0.00000 0.00000 0.00000 -0.49136 D4 0.02878 0.00001 0.00000 0.00005 0.00005 0.02883 D5 -1.89538 0.00003 0.00000 0.00048 0.00048 -1.89489 D6 2.77957 -0.00004 0.00000 0.00003 0.00003 2.77960 D7 -0.02337 0.00001 0.00000 0.00086 0.00086 -0.02251 D8 -3.00393 0.00001 0.00000 0.00096 0.00096 -3.00297 D9 2.99034 0.00002 0.00000 0.00083 0.00083 2.99117 D10 0.00978 0.00001 0.00000 0.00093 0.00093 0.01071 D11 -0.89435 -0.00002 0.00000 -0.00276 -0.00275 -0.89710 D12 3.04785 0.00000 0.00000 -0.00235 -0.00235 3.04550 D13 -3.05047 -0.00002 0.00000 -0.00267 -0.00267 -3.05314 D14 0.89173 0.00000 0.00000 -0.00227 -0.00227 0.88946 D15 1.19425 -0.00003 0.00000 -0.00249 -0.00249 1.19176 D16 -1.14673 -0.00001 0.00000 -0.00209 -0.00209 -1.14882 D17 0.47837 0.00003 0.00000 -0.00192 -0.00192 0.47645 D18 -2.64772 0.00004 0.00000 -0.00171 -0.00171 -2.64943 D19 -3.03818 -0.00003 0.00000 -0.00188 -0.00188 -3.04006 D20 0.11891 -0.00001 0.00000 -0.00167 -0.00167 0.11724 D21 -1.20571 -0.00004 0.00000 -0.00208 -0.00208 -1.20779 D22 1.95137 -0.00003 0.00000 -0.00187 -0.00186 1.94951 D23 -2.91630 -0.00001 0.00000 -0.00029 -0.00029 -2.91659 D24 0.06334 -0.00001 0.00000 -0.00038 -0.00038 0.06296 D25 -1.16877 0.00000 0.00000 0.00027 0.00027 -1.16851 D26 1.81087 0.00000 0.00000 0.00017 0.00017 1.81104 D27 0.53143 0.00002 0.00000 0.00018 0.00018 0.53160 D28 -2.77211 0.00002 0.00000 0.00008 0.00008 -2.77203 D29 1.12376 -0.00003 0.00000 -0.00347 -0.00347 1.12029 D30 -3.03025 -0.00003 0.00000 -0.00335 -0.00335 -3.03360 D31 -0.97429 -0.00003 0.00000 -0.00332 -0.00332 -0.97761 D32 2.62067 -0.00002 0.00000 -0.00247 -0.00247 2.61820 D33 -0.50928 -0.00002 0.00000 -0.00208 -0.00208 -0.51136 D34 -0.22611 0.00000 0.00000 -0.00201 -0.00201 -0.22813 D35 2.92713 0.00001 0.00000 -0.00163 -0.00163 2.92550 D36 -1.93902 -0.00001 0.00000 -0.00204 -0.00204 -1.94107 D37 1.21421 0.00000 0.00000 -0.00166 -0.00166 1.21256 D38 -0.12789 0.00003 0.00000 0.00370 0.00370 -0.12418 D39 1.84280 -0.00003 0.00000 0.00182 0.00182 1.84462 D40 -3.12269 0.00000 0.00000 0.00039 0.00039 -3.12230 D41 0.02114 0.00000 0.00000 0.00029 0.00029 0.02143 D42 0.00617 0.00000 0.00000 -0.00003 -0.00003 0.00614 D43 -3.13318 0.00000 0.00000 -0.00013 -0.00013 -3.13332 D44 0.00956 0.00000 0.00000 0.00282 0.00282 0.01238 D45 3.13532 -0.00001 0.00000 0.00260 0.00260 3.13793 D46 -3.11994 0.00001 0.00000 0.00322 0.00322 -3.11671 D47 0.00583 -0.00001 0.00000 0.00300 0.00300 0.00883 D48 -0.01974 -0.00001 0.00000 -0.00012 -0.00012 -0.01987 D49 3.13214 -0.00001 0.00000 -0.00007 -0.00007 3.13208 D50 3.13863 0.00001 0.00000 0.00011 0.00011 3.13873 D51 0.00733 0.00001 0.00000 0.00016 0.00016 0.00749 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009069 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-6.010708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093576 -1.358311 1.529700 2 6 0 -0.330151 0.005161 1.432689 3 6 0 1.106562 -1.251204 -0.548245 4 6 0 0.653524 -2.010951 0.527667 5 1 0 -0.578885 -1.950362 2.306220 6 1 0 0.737574 -3.092118 0.521851 7 1 0 1.502934 -1.729185 -1.446160 8 1 0 -0.983355 0.504920 2.148672 9 16 0 -1.602811 -0.096545 -0.511435 10 8 0 -0.630091 -0.890510 -1.278796 11 8 0 -2.046192 1.248366 -0.681881 12 6 0 1.422060 0.188825 -0.348400 13 6 0 2.363757 0.791877 -1.086708 14 1 0 2.640256 1.830582 -0.966632 15 1 0 2.923465 0.291701 -1.864073 16 6 0 0.636950 0.866295 0.717289 17 6 0 0.791136 2.159760 1.037390 18 1 0 0.218650 2.651709 1.809869 19 1 0 1.490946 2.818959 0.546208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387241 0.000000 3 C 2.402011 2.750763 0.000000 4 C 1.410024 2.418964 1.392855 0.000000 5 H 1.090427 2.156153 3.387849 2.164660 0.000000 6 H 2.170866 3.400412 2.161069 1.084445 2.494122 7 H 3.397371 3.828306 1.091709 2.167229 4.296888 8 H 2.155566 1.090444 3.837328 3.411252 2.493357 9 S 2.834798 2.325860 2.945386 3.136197 3.524804 10 O 2.897298 2.871296 1.918272 2.483216 3.738749 11 O 3.936822 2.993620 4.025614 4.401661 4.616665 12 C 2.866713 2.505245 1.487670 2.489409 3.953089 13 C 4.184184 3.771396 2.458590 3.658819 5.262222 14 H 4.886159 4.232283 3.467661 4.575742 5.947265 15 H 4.831436 4.640772 2.722700 4.021848 5.889367 16 C 2.478418 1.479403 2.511158 2.883535 3.454926 17 C 3.660862 2.460861 3.774706 4.203996 4.514420 18 H 4.031903 2.729040 4.645623 4.855260 4.696965 19 H 4.574665 3.466944 4.232234 4.902005 5.488922 6 7 8 9 10 6 H 0.000000 7 H 2.513250 0.000000 8 H 4.306603 4.908735 0.000000 9 S 3.939358 3.631099 2.796722 0.000000 10 O 3.155933 2.298082 3.717467 1.471533 0.000000 11 O 5.295104 4.695341 3.113577 1.426332 2.633713 12 C 3.462722 2.211420 3.481567 3.042673 2.498384 13 C 4.507477 2.688118 4.664032 4.105350 3.439542 14 H 5.483498 3.767677 4.959139 4.682376 4.265789 15 H 4.681985 2.505303 5.604537 4.739994 3.790505 16 C 3.964512 3.488116 2.191994 2.730083 2.945524 17 C 5.277392 4.668894 2.668756 3.636035 4.085187 18 H 5.909299 5.607436 2.483608 4.032254 4.775723 19 H 5.958943 4.965409 3.747644 4.380652 4.646461 11 12 13 14 15 11 O 0.000000 12 C 3.641786 0.000000 13 C 4.451957 1.339987 0.000000 14 H 4.731052 2.135785 1.081562 0.000000 15 H 5.197141 2.135899 1.080623 1.803819 0.000000 16 C 3.050066 1.486962 2.498361 2.789028 3.495961 17 C 3.440488 2.490595 2.975909 2.746582 4.056472 18 H 3.647971 3.488856 4.055936 3.774570 5.136488 19 H 4.060334 2.778970 2.745410 2.141609 3.774732 16 17 18 19 16 C 0.000000 17 C 1.341376 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138101 1.079601 1.800985 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 -0.217464 -1.282998 1.585339 2 6 0 -0.270559 0.097226 1.456509 3 6 0 0.904388 -1.391679 -0.535816 4 6 0 0.394699 -2.055881 0.577332 5 1 0 -0.748004 -1.784038 2.395597 6 1 0 0.331077 -3.138210 0.600478 7 1 0 1.197063 -1.941136 -1.432625 8 1 0 -0.821620 0.698886 2.179975 9 16 0 -1.619889 0.122821 -0.437766 10 8 0 -0.794399 -0.815103 -1.215118 11 8 0 -1.883095 1.511118 -0.632126 12 6 0 1.419770 -0.003796 -0.389794 13 6 0 2.405112 0.446729 -1.178270 14 1 0 2.824364 1.440548 -1.098713 15 1 0 2.861168 -0.144073 -1.959750 16 6 0 0.775819 0.800425 0.682405 17 6 0 1.116305 2.068139 0.958561 18 1 0 0.646294 2.652419 1.735852 19 1 0 1.879404 2.613352 0.423807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954426 1.1017333 0.9365050 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 349.5576320108 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000254 0.000193 -0.002028 Ang= 0.24 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) = 0.953542229990E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.000001344 0.000010154 0.000016613 2 6 -0.000004433 -0.000012021 0.000021164 3 6 0.000007589 -0.000006979 0.000036847 4 6 0.000006010 0.000008155 -0.000035452 5 1 0.000001974 0.000000925 -0.000000275 6 1 -0.000000211 0.000000961 -0.000000983 7 1 -0.000014442 0.000000236 -0.000003912 8 1 0.000002460 0.000001217 0.000007514 9 16 0.000025578 -0.000005244 -0.000034391 10 8 -0.000031085 -0.000000028 -0.000003853 11 8 -0.000008587 -0.000005226 -0.000002499 12 6 0.000004292 -0.000002816 -0.000003729 13 6 0.000004446 0.000000925 -0.000000964 14 1 0.000000552 -0.000000399 -0.000000258 15 1 -0.000000136 0.000000112 0.000000421 16 6 0.000005082 0.000006862 0.000000623 17 6 -0.000001123 0.000002431 0.000002779 18 1 -0.000000316 0.000000433 0.000000228 19 1 0.000001004 0.000000301 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036847 RMS 0.000011252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027409 RMS 0.000006108 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03099 0.00124 0.00605 0.00960 0.01208 Eigenvalues --- 0.01441 0.01653 0.01779 0.01871 0.01931 Eigenvalues --- 0.02013 0.02330 0.02465 0.03209 0.03718 Eigenvalues --- 0.04398 0.04467 0.04719 0.05725 0.06007 Eigenvalues --- 0.06894 0.07532 0.08534 0.08593 0.09796 Eigenvalues --- 0.10385 0.10665 0.10728 0.10821 0.12819 Eigenvalues --- 0.14635 0.15001 0.17114 0.25915 0.26127 Eigenvalues --- 0.26753 0.26836 0.26917 0.27676 0.27921 Eigenvalues --- 0.28018 0.33126 0.35181 0.37327 0.39421 Eigenvalues --- 0.44753 0.50970 0.55038 0.61145 0.75520 Eigenvalues --- 0.76415 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D17 D33 1 0.72688 0.38940 -0.17681 -0.16271 0.16016 D3 D28 D6 D18 D32 1 0.15920 -0.15624 0.14759 -0.13956 0.13418 RFO step: Lambda0=1.454372406D-08 Lambda=-8.50293826D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099836 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 -0.00001 0.00000 0.00004 0.00004 2.62154 R2 2.66456 0.00001 0.00000 -0.00003 -0.00003 2.66453 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06059 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 4.39524 0.00003 0.00000 0.00036 0.00036 4.39560 R6 2.79567 0.00001 0.00000 0.00002 0.00002 2.79569 R7 2.63211 -0.00003 0.00000 0.00004 0.00004 2.63216 R8 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R9 3.62501 0.00001 0.00000 -0.00087 -0.00087 3.62414 R10 2.81129 0.00000 0.00000 0.00006 0.00006 2.81135 R11 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R12 2.78079 -0.00002 0.00000 -0.00003 -0.00003 2.78077 R13 2.69538 0.00000 0.00000 -0.00006 -0.00006 2.69532 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53219 R15 2.80995 0.00001 0.00000 0.00003 0.00003 2.80998 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R20 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10312 A3 2.08355 0.00000 0.00000 0.00002 0.00002 2.08357 A4 2.10214 0.00000 0.00000 -0.00005 -0.00005 2.10210 A5 1.67980 -0.00001 0.00000 -0.00004 -0.00004 1.67976 A6 2.08799 0.00000 0.00000 0.00004 0.00004 2.08803 A7 1.81430 0.00001 0.00000 0.00037 0.00037 1.81467 A8 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02898 A9 1.54974 0.00000 0.00000 -0.00027 -0.00027 1.54947 A10 2.11134 0.00000 0.00000 0.00002 0.00002 2.11137 A11 1.67325 0.00000 0.00000 0.00016 0.00016 1.67342 A12 2.08657 0.00000 0.00000 -0.00021 -0.00021 2.08636 A13 1.66874 -0.00001 0.00000 -0.00050 -0.00050 1.66824 A14 2.04575 0.00000 0.00000 0.00008 0.00008 2.04583 A15 1.63198 0.00001 0.00000 0.00068 0.00068 1.63266 A16 2.05874 0.00001 0.00000 -0.00002 -0.00002 2.05872 A17 2.10173 0.00000 0.00000 0.00004 0.00004 2.10176 A18 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A19 1.66873 0.00001 0.00000 0.00017 0.00017 1.66890 A20 1.80159 0.00001 0.00000 0.00033 0.00033 1.80192 A21 2.28091 0.00000 0.00000 0.00033 0.00032 2.28123 A22 2.09589 -0.00001 0.00000 -0.00017 -0.00017 2.09572 A23 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A24 2.01011 0.00000 0.00000 -0.00006 -0.00006 2.01005 A25 2.16627 0.00000 0.00000 0.00005 0.00005 2.16632 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A27 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A28 1.97357 0.00000 0.00000 0.00000 0.00000 1.97356 A29 2.01145 0.00000 0.00000 -0.00001 -0.00001 2.01144 A30 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A31 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15276 A32 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04105 0.00000 0.00000 -0.00013 -0.00013 3.04092 D2 1.11733 -0.00001 0.00000 -0.00054 -0.00054 1.11679 D3 -0.49136 0.00000 0.00000 -0.00020 -0.00020 -0.49157 D4 0.02883 0.00000 0.00000 -0.00008 -0.00008 0.02875 D5 -1.89489 0.00000 0.00000 -0.00048 -0.00048 -1.89538 D6 2.77960 0.00000 0.00000 -0.00015 -0.00015 2.77946 D7 -0.02251 0.00000 0.00000 0.00039 0.00039 -0.02212 D8 -3.00297 0.00000 0.00000 0.00033 0.00033 -3.00265 D9 2.99117 0.00000 0.00000 0.00033 0.00033 2.99150 D10 0.01071 0.00000 0.00000 0.00027 0.00027 0.01097 D11 -0.89710 0.00000 0.00000 0.00004 0.00004 -0.89706 D12 3.04550 0.00000 0.00000 -0.00051 -0.00051 3.04499 D13 -3.05314 0.00000 0.00000 -0.00001 -0.00001 -3.05314 D14 0.88946 0.00000 0.00000 -0.00055 -0.00055 0.88891 D15 1.19176 0.00000 0.00000 0.00004 0.00004 1.19181 D16 -1.14882 0.00000 0.00000 -0.00050 -0.00050 -1.14932 D17 0.47645 0.00000 0.00000 -0.00079 -0.00079 0.47566 D18 -2.64943 0.00000 0.00000 -0.00088 -0.00088 -2.65031 D19 -3.04006 0.00000 0.00000 -0.00087 -0.00087 -3.04092 D20 0.11724 0.00000 0.00000 -0.00095 -0.00095 0.11629 D21 -1.20779 0.00001 0.00000 -0.00059 -0.00059 -1.20838 D22 1.94951 0.00001 0.00000 -0.00067 -0.00067 1.94883 D23 -2.91659 0.00000 0.00000 0.00000 0.00000 -2.91659 D24 0.06296 0.00001 0.00000 0.00007 0.00007 0.06303 D25 -1.16851 -0.00001 0.00000 -0.00048 -0.00048 -1.16899 D26 1.81104 -0.00001 0.00000 -0.00042 -0.00042 1.81063 D27 0.53160 0.00000 0.00000 0.00036 0.00036 0.53197 D28 -2.77203 0.00000 0.00000 0.00043 0.00043 -2.77160 D29 1.12029 0.00001 0.00000 0.00001 0.00001 1.12030 D30 -3.03360 0.00000 0.00000 -0.00003 -0.00003 -3.03363 D31 -0.97761 0.00000 0.00000 0.00009 0.00009 -0.97752 D32 2.61820 0.00000 0.00000 -0.00163 -0.00163 2.61656 D33 -0.51136 0.00000 0.00000 -0.00133 -0.00133 -0.51269 D34 -0.22813 0.00000 0.00000 -0.00128 -0.00128 -0.22940 D35 2.92550 0.00000 0.00000 -0.00097 -0.00097 2.92453 D36 -1.94107 0.00000 0.00000 -0.00108 -0.00108 -1.94215 D37 1.21256 0.00000 0.00000 -0.00078 -0.00078 1.21178 D38 -0.12418 0.00000 0.00000 0.00005 0.00005 -0.12413 D39 1.84462 0.00001 0.00000 0.00083 0.00083 1.84545 D40 -3.12230 0.00000 0.00000 0.00030 0.00030 -3.12200 D41 0.02143 0.00000 0.00000 0.00025 0.00025 0.02168 D42 0.00614 0.00000 0.00000 -0.00004 -0.00004 0.00610 D43 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13340 D44 0.01238 0.00000 0.00000 0.00147 0.00147 0.01386 D45 3.13793 0.00000 0.00000 0.00156 0.00156 3.13949 D46 -3.11671 0.00000 0.00000 0.00179 0.00179 -3.11492 D47 0.00883 0.00000 0.00000 0.00188 0.00188 0.01071 D48 -0.01987 0.00000 0.00000 0.00010 0.00010 -0.01977 D49 3.13208 0.00000 0.00000 0.00010 0.00010 3.13217 D50 3.13873 0.00000 0.00000 0.00000 0.00000 3.13874 D51 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-3.524241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093039 -1.358360 1.529771 2 6 0 -0.329761 0.005123 1.432989 3 6 0 1.105874 -1.250949 -0.548854 4 6 0 0.653313 -2.010905 0.527141 5 1 0 -0.577764 -1.950456 2.306610 6 1 0 0.737192 -3.092076 0.521004 7 1 0 1.501611 -1.728747 -1.447150 8 1 0 -0.982546 0.504757 2.149444 9 16 0 -1.602975 -0.096556 -0.511001 10 8 0 -0.630535 -0.890378 -1.278836 11 8 0 -2.047343 1.248025 -0.681222 12 6 0 1.422166 0.188854 -0.348399 13 6 0 2.364873 0.791456 -1.085772 14 1 0 2.642151 1.829875 -0.965043 15 1 0 2.924740 0.291151 -1.862939 16 6 0 0.636851 0.866420 0.717102 17 6 0 0.790397 2.160127 1.036554 18 1 0 0.217773 2.652146 1.808888 19 1 0 1.489776 2.819464 0.544938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387259 0.000000 3 C 2.402002 2.750722 0.000000 4 C 1.410009 2.418959 1.392878 0.000000 5 H 1.090420 2.156156 3.387864 2.164651 0.000000 6 H 2.170868 3.400404 2.161082 1.084438 2.494151 7 H 3.397375 3.828241 1.091711 2.167267 4.296937 8 H 2.155555 1.090445 3.837293 3.411225 2.493315 9 S 2.834926 2.326050 2.944813 3.135810 3.525186 10 O 2.897616 2.871651 1.917811 2.483022 3.739247 11 O 3.937135 2.994125 4.025565 4.401625 4.617043 12 C 2.866572 2.505264 1.487701 2.489305 3.952902 13 C 4.183791 3.771410 2.458613 3.658436 5.261697 14 H 4.885714 4.232321 3.467685 4.575333 5.946635 15 H 4.830979 4.640768 2.722712 4.021358 5.888758 16 C 2.478470 1.479414 2.511152 2.883636 3.454941 17 C 3.661075 2.460885 3.774717 4.204259 4.514621 18 H 4.032204 2.729070 4.645624 4.855575 4.697292 19 H 4.574866 3.466967 4.232260 4.902289 5.489111 6 7 8 9 10 6 H 0.000000 7 H 2.513291 0.000000 8 H 4.306567 4.908672 0.000000 9 S 3.938852 3.630272 2.797227 0.000000 10 O 3.155562 2.297223 3.717986 1.471518 0.000000 11 O 5.294852 4.694986 3.114308 1.426302 2.633867 12 C 3.462593 2.211506 3.481616 3.042923 2.498807 13 C 4.506984 2.688353 4.664122 4.106428 3.440684 14 H 5.482957 3.767898 4.959274 4.683843 4.267167 15 H 4.681323 2.505627 5.604616 4.741124 3.791723 16 C 3.964621 3.488079 2.191996 2.729905 2.945569 17 C 5.277714 4.668828 2.668726 3.635351 4.084808 18 H 5.909698 5.607339 2.483551 4.031423 4.775263 19 H 5.959300 4.965358 3.747623 4.379873 4.645944 11 12 13 14 15 11 O 0.000000 12 C 3.642816 0.000000 13 C 4.454186 1.339980 0.000000 14 H 4.733969 2.135782 1.081560 0.000000 15 H 5.199392 2.135890 1.080622 1.803814 0.000000 16 C 3.050546 1.486980 2.498407 2.789102 3.495995 17 C 3.440270 2.490612 2.975988 2.746717 4.056544 18 H 3.647322 3.488876 4.056015 3.774710 5.136563 19 H 4.060062 2.778980 2.745510 2.141798 3.774832 16 17 18 19 16 C 0.000000 17 C 1.341381 0.000000 18 H 2.134581 1.080037 0.000000 19 H 2.138106 1.079603 1.800987 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 -0.216240 -1.282675 1.585764 2 6 0 -0.270289 0.097505 1.456645 3 6 0 0.904757 -1.391020 -0.535849 4 6 0 0.395773 -2.055383 0.577554 5 1 0 -0.745998 -1.783850 2.396439 6 1 0 0.332619 -3.137731 0.600783 7 1 0 1.197263 -1.940377 -1.432777 8 1 0 -0.821392 0.698933 2.180274 9 16 0 -1.619925 0.121679 -0.437664 10 8 0 -0.794042 -0.815867 -1.215024 11 8 0 -1.884960 1.509558 -0.632309 12 6 0 1.420060 -0.003087 -0.389690 13 6 0 2.406208 0.447179 -1.177292 14 1 0 2.825606 1.440908 -1.097420 15 1 0 2.862871 -0.143783 -1.958295 16 6 0 0.775284 0.801264 0.681941 17 6 0 1.114341 2.069596 0.957033 18 1 0 0.643740 2.653968 1.733902 19 1 0 1.876753 2.615256 0.421754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956726 1.1015798 0.9363078 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 349.5527874679 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000014 -0.000321 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) = 0.953541939248E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000000533 0.000002683 -0.000004832 2 6 0.000008811 -0.000000126 -0.000003987 3 6 -0.000000189 -0.000001003 -0.000002887 4 6 0.000000304 -0.000000124 0.000004283 5 1 -0.000001347 -0.000000580 0.000000182 6 1 0.000000339 -0.000000208 0.000000553 7 1 0.000004342 0.000000879 0.000000763 8 1 -0.000001928 -0.000000235 -0.000003351 9 16 -0.000027138 -0.000000688 -0.000000724 10 8 0.000022186 0.000006378 0.000010517 11 8 0.000007327 0.000002024 0.000001828 12 6 -0.000011920 -0.000003462 -0.000000701 13 6 -0.000003914 -0.000000510 -0.000001776 14 1 -0.000000016 0.000000238 0.000000425 15 1 0.000000062 -0.000000077 -0.000000343 16 6 0.000000043 -0.000002850 -0.000000324 17 6 0.000002851 -0.000001950 0.000000419 18 1 0.000000083 -0.000000227 -0.000000142 19 1 -0.000000430 -0.000000161 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027138 RMS 0.000005661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011429 RMS 0.000003326 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03134 0.00145 0.00598 0.00963 0.01187 Eigenvalues --- 0.01418 0.01655 0.01779 0.01869 0.01933 Eigenvalues --- 0.02075 0.02334 0.02468 0.03206 0.03737 Eigenvalues --- 0.04395 0.04467 0.04763 0.05722 0.06006 Eigenvalues --- 0.06834 0.07532 0.08534 0.08593 0.09794 Eigenvalues --- 0.10386 0.10665 0.10728 0.10821 0.12821 Eigenvalues --- 0.14634 0.15002 0.17112 0.25914 0.26128 Eigenvalues --- 0.26752 0.26836 0.26917 0.27676 0.27921 Eigenvalues --- 0.28018 0.33127 0.35178 0.37326 0.39425 Eigenvalues --- 0.44753 0.50969 0.55034 0.61127 0.75520 Eigenvalues --- 0.76414 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D28 1 0.73815 0.38341 -0.17649 0.16511 -0.15691 D3 D17 D6 D32 D18 1 0.15283 -0.15139 0.14293 0.13871 -0.12311 RFO step: Lambda0=1.140746383D-09 Lambda=-3.71563252D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061145 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00000 0.00000 -0.00002 -0.00002 2.62152 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 4.39560 0.00000 0.00000 -0.00001 -0.00001 4.39559 R6 2.79569 -0.00001 0.00000 -0.00001 -0.00001 2.79568 R7 2.63216 0.00000 0.00000 -0.00002 -0.00002 2.63214 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62414 -0.00001 0.00000 0.00015 0.00015 3.62429 R10 2.81135 -0.00001 0.00000 -0.00002 -0.00002 2.81132 R11 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R12 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R13 2.69532 0.00000 0.00000 0.00002 0.00002 2.69534 R14 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R15 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80997 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 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R20 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10210 0.00000 0.00000 0.00003 0.00003 2.10213 A5 1.67976 0.00000 0.00000 0.00001 0.00001 1.67977 A6 2.08803 0.00000 0.00000 -0.00004 -0.00004 2.08799 A7 1.81467 0.00000 0.00000 -0.00015 -0.00015 1.81451 A8 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A9 1.54947 0.00000 0.00000 0.00014 0.00014 1.54961 A10 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11135 A11 1.67342 0.00000 0.00000 -0.00004 -0.00004 1.67338 A12 2.08636 0.00000 0.00000 0.00011 0.00011 2.08647 A13 1.66824 0.00000 0.00000 0.00018 0.00018 1.66842 A14 2.04583 0.00000 0.00000 -0.00004 -0.00004 2.04579 A15 1.63266 -0.00001 0.00000 -0.00031 -0.00031 1.63235 A16 2.05872 0.00000 0.00000 0.00001 0.00001 2.05872 A17 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A18 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A19 1.66890 -0.00001 0.00000 -0.00011 -0.00011 1.66879 A20 1.80192 0.00000 0.00000 -0.00015 -0.00015 1.80176 A21 2.28123 0.00000 0.00000 -0.00015 -0.00015 2.28108 A22 2.09572 0.00001 0.00000 0.00011 0.00011 2.09583 A23 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A24 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A25 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A28 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A29 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A30 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A31 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A32 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04092 0.00000 0.00000 0.00003 0.00003 3.04094 D2 1.11679 0.00000 0.00000 0.00019 0.00019 1.11698 D3 -0.49157 0.00000 0.00000 0.00003 0.00003 -0.49154 D4 0.02875 0.00000 0.00000 0.00000 0.00000 0.02876 D5 -1.89538 0.00000 0.00000 0.00017 0.00017 -1.89520 D6 2.77946 0.00000 0.00000 0.00000 0.00000 2.77946 D7 -0.02212 0.00000 0.00000 -0.00020 -0.00020 -0.02232 D8 -3.00265 0.00000 0.00000 -0.00018 -0.00018 -3.00283 D9 2.99150 0.00000 0.00000 -0.00018 -0.00018 2.99132 D10 0.01097 0.00000 0.00000 -0.00016 -0.00016 0.01082 D11 -0.89706 0.00000 0.00000 0.00004 0.00004 -0.89702 D12 3.04499 0.00000 0.00000 0.00030 0.00030 3.04530 D13 -3.05314 0.00000 0.00000 0.00005 0.00005 -3.05310 D14 0.88891 0.00000 0.00000 0.00031 0.00031 0.88922 D15 1.19181 0.00000 0.00000 0.00001 0.00001 1.19182 D16 -1.14932 0.00000 0.00000 0.00028 0.00028 -1.14905 D17 0.47566 0.00000 0.00000 0.00054 0.00054 0.47621 D18 -2.65031 0.00000 0.00000 0.00063 0.00063 -2.64968 D19 -3.04092 0.00000 0.00000 0.00055 0.00055 -3.04037 D20 0.11629 0.00000 0.00000 0.00064 0.00064 0.11693 D21 -1.20838 0.00000 0.00000 0.00045 0.00045 -1.20793 D22 1.94883 0.00000 0.00000 0.00054 0.00054 1.94937 D23 -2.91659 0.00000 0.00000 0.00001 0.00001 -2.91658 D24 0.06303 0.00000 0.00000 -0.00001 -0.00001 0.06302 D25 -1.16899 0.00001 0.00000 0.00019 0.00019 -1.16880 D26 1.81063 0.00001 0.00000 0.00017 0.00017 1.81080 D27 0.53197 0.00000 0.00000 -0.00017 -0.00017 0.53180 D28 -2.77160 0.00000 0.00000 -0.00019 -0.00019 -2.77179 D29 1.12030 0.00000 0.00000 0.00007 0.00007 1.12036 D30 -3.03363 0.00000 0.00000 0.00007 0.00007 -3.03356 D31 -0.97752 0.00000 0.00000 0.00001 0.00001 -0.97751 D32 2.61656 0.00000 0.00000 0.00090 0.00090 2.61746 D33 -0.51269 0.00000 0.00000 0.00073 0.00073 -0.51197 D34 -0.22940 0.00000 0.00000 0.00072 0.00072 -0.22868 D35 2.92453 0.00000 0.00000 0.00055 0.00055 2.92508 D36 -1.94215 0.00000 0.00000 0.00069 0.00069 -1.94146 D37 1.21178 0.00000 0.00000 0.00052 0.00052 1.21230 D38 -0.12413 0.00000 0.00000 -0.00010 -0.00010 -0.12423 D39 1.84545 -0.00001 0.00000 -0.00049 -0.00049 1.84496 D40 -3.12200 0.00000 0.00000 -0.00017 -0.00017 -3.12217 D41 0.02168 0.00000 0.00000 -0.00015 -0.00015 0.02153 D42 0.00610 0.00000 0.00000 0.00002 0.00002 0.00612 D43 -3.13340 0.00000 0.00000 0.00004 0.00004 -3.13336 D44 0.01386 0.00000 0.00000 -0.00087 -0.00087 0.01298 D45 3.13949 0.00000 0.00000 -0.00096 -0.00096 3.13853 D46 -3.11492 0.00000 0.00000 -0.00105 -0.00105 -3.11597 D47 0.01071 0.00000 0.00000 -0.00114 -0.00114 0.00957 D48 -0.01977 0.00000 0.00000 -0.00008 -0.00008 -0.01985 D49 3.13217 0.00000 0.00000 -0.00009 -0.00009 3.13209 D50 3.13874 0.00000 0.00000 0.00002 0.00002 3.13875 D51 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002114 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.800781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093327 -1.358301 1.529771 2 6 0 -0.330006 0.005168 1.432831 3 6 0 1.106188 -1.251064 -0.548516 4 6 0 0.653415 -2.010902 0.527462 5 1 0 -0.578337 -1.950363 2.306463 6 1 0 0.737424 -3.092067 0.521518 7 1 0 1.502244 -1.728975 -1.446613 8 1 0 -0.983041 0.504870 2.149006 9 16 0 -1.602838 -0.096615 -0.511400 10 8 0 -0.630178 -0.890569 -1.278843 11 8 0 -2.046694 1.248118 -0.681851 12 6 0 1.422060 0.188865 -0.348407 13 6 0 2.364178 0.791715 -1.086337 14 1 0 2.641032 1.830291 -0.965981 15 1 0 2.923925 0.291478 -1.863635 16 6 0 0.636901 0.866371 0.717238 17 6 0 0.790886 2.159912 1.037134 18 1 0 0.218379 2.651877 1.809587 19 1 0 1.490544 2.819160 0.545798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.402001 2.750728 0.000000 4 C 1.410012 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387853 2.164653 0.000000 6 H 2.170867 3.400406 2.161076 1.084440 2.494141 7 H 3.397367 3.828262 1.091713 2.167248 4.296906 8 H 2.155563 1.090443 3.837292 3.411232 2.493341 9 S 2.834935 2.326047 2.944988 3.135986 3.525101 10 O 2.897463 2.871519 1.917890 2.483041 3.739019 11 O 3.937046 2.993965 4.025463 4.401617 4.616965 12 C 2.866649 2.505252 1.487688 2.489365 3.953001 13 C 4.184008 3.771404 2.458605 3.658650 5.261984 14 H 4.885962 4.232310 3.467676 4.575562 5.946981 15 H 4.831230 4.640768 2.722709 4.021631 5.889092 16 C 2.478429 1.479409 2.511154 2.883572 3.454913 17 C 3.660923 2.460874 3.774714 4.204088 4.514458 18 H 4.031995 2.729055 4.645622 4.855369 4.697047 19 H 4.574717 3.466956 4.232255 4.902104 5.488949 6 7 8 9 10 6 H 0.000000 7 H 2.513266 0.000000 8 H 4.306585 4.908685 0.000000 9 S 3.939096 3.630531 2.797087 0.000000 10 O 3.155666 2.297454 3.717783 1.471529 0.000000 11 O 5.294961 4.694987 3.114085 1.426313 2.633799 12 C 3.462660 2.211470 3.481586 3.042708 2.498514 13 C 4.507249 2.688236 4.664076 4.105715 3.439958 14 H 5.483246 3.767788 4.959214 4.682953 4.266355 15 H 4.681679 2.505458 5.604571 4.740331 3.790893 16 C 3.964548 3.488107 2.191998 2.730078 2.945619 17 C 5.277500 4.668884 2.668753 3.635903 4.085170 18 H 5.909434 5.607406 2.483597 4.032124 4.775707 19 H 5.959059 4.965418 3.747645 4.380460 4.646383 11 12 13 14 15 11 O 0.000000 12 C 3.642177 0.000000 13 C 4.452831 1.339983 0.000000 14 H 4.732276 2.135784 1.081561 0.000000 15 H 5.197964 2.135894 1.080623 1.803817 0.000000 16 C 3.050387 1.486973 2.498389 2.789071 3.495982 17 C 3.440660 2.490608 2.975960 2.746664 4.056521 18 H 3.648063 3.488869 4.055987 3.774656 5.136537 19 H 4.060462 2.778983 2.745475 2.141720 3.774801 16 17 18 19 16 C 0.000000 17 C 1.341378 0.000000 18 H 2.134576 1.080035 0.000000 19 H 2.138103 1.079602 1.800986 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 -0.217008 -1.282737 1.585646 2 6 0 -0.270263 0.097476 1.456651 3 6 0 0.904093 -1.391546 -0.535887 4 6 0 0.394755 -2.055694 0.577471 5 1 0 -0.747175 -1.783700 2.396190 6 1 0 0.331129 -3.138017 0.600687 7 1 0 1.196417 -1.941042 -1.432792 8 1 0 -0.821131 0.699170 2.180236 9 16 0 -1.619906 0.122631 -0.437637 10 8 0 -0.794496 -0.815382 -1.214958 11 8 0 -1.883670 1.510773 -0.632208 12 6 0 1.419801 -0.003761 -0.389892 13 6 0 2.405478 0.446412 -1.178144 14 1 0 2.825045 1.440091 -1.098521 15 1 0 2.861537 -0.144576 -1.959482 16 6 0 0.775848 0.800667 0.682166 17 6 0 1.116110 2.068539 0.957874 18 1 0 0.646109 2.652957 1.735068 19 1 0 1.879002 2.613752 0.422823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955060 1.1016516 0.9364414 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 349.5553342973 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000055 0.000287 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540105047E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.000000393 0.000000333 0.000001414 2 6 -0.000000689 -0.000000336 0.000000798 3 6 0.000000246 -0.000000355 0.000002389 4 6 0.000000982 0.000000091 -0.000001782 5 1 -0.000000047 0.000000012 -0.000000056 6 1 0.000000195 0.000000057 0.000000037 7 1 -0.000000532 -0.000000024 -0.000000239 8 1 0.000000256 0.000000100 0.000000791 9 16 -0.000000146 -0.000000612 -0.000002599 10 8 -0.000001189 0.000000647 -0.000000553 11 8 -0.000000105 0.000000063 -0.000000041 12 6 -0.000000489 -0.000000443 -0.000000449 13 6 0.000000009 0.000000012 -0.000000166 14 1 0.000000034 -0.000000014 0.000000005 15 1 -0.000000005 0.000000006 -0.000000004 16 6 0.000000939 0.000000390 0.000000346 17 6 0.000000135 0.000000057 0.000000073 18 1 -0.000000037 0.000000014 0.000000011 19 1 0.000000049 0.000000002 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002357 RMS 0.000000370 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03117 0.00164 0.00603 0.00961 0.01206 Eigenvalues --- 0.01456 0.01658 0.01782 0.01868 0.01933 Eigenvalues --- 0.02137 0.02344 0.02473 0.03199 0.03746 Eigenvalues --- 0.04388 0.04466 0.04725 0.05761 0.06058 Eigenvalues --- 0.06796 0.07533 0.08534 0.08593 0.09794 Eigenvalues --- 0.10386 0.10666 0.10728 0.10821 0.12824 Eigenvalues --- 0.14638 0.15004 0.17109 0.25915 0.26128 Eigenvalues --- 0.26751 0.26836 0.26917 0.27676 0.27921 Eigenvalues --- 0.28018 0.33156 0.35177 0.37314 0.39425 Eigenvalues --- 0.44756 0.50969 0.55031 0.61115 0.75521 Eigenvalues --- 0.76421 Eigenvectors required to have negative eigenvalues: R9 R5 D27 D33 D28 1 0.73612 0.39428 -0.17506 0.16506 -0.15617 D3 D17 D6 D32 R12 1 0.15183 -0.14908 0.14169 0.13795 -0.11862 RFO step: Lambda0=6.646806543D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003733 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 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 4.39559 0.00000 0.00000 0.00002 0.00002 4.39561 R6 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R7 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62429 0.00000 0.00000 -0.00003 -0.00003 3.62426 R10 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R11 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R12 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R13 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 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 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R20 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 1.67977 0.00000 0.00000 0.00001 0.00001 1.67978 A6 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A7 1.81451 0.00000 0.00000 0.00001 0.00001 1.81452 A8 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A9 1.54961 0.00000 0.00000 0.00001 0.00001 1.54961 A10 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A11 1.67338 0.00000 0.00000 0.00002 0.00002 1.67340 A12 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A13 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A16 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A17 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A18 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A19 1.66879 0.00000 0.00000 0.00000 0.00000 1.66879 A20 1.80176 0.00000 0.00000 0.00000 0.00000 1.80176 A21 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A22 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A23 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A24 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A25 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A28 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A29 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A30 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A31 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A32 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04094 0.00000 0.00000 0.00000 0.00000 3.04095 D2 1.11698 0.00000 0.00000 -0.00001 -0.00001 1.11697 D3 -0.49154 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D4 0.02876 0.00000 0.00000 0.00001 0.00001 0.02876 D5 -1.89520 0.00000 0.00000 -0.00001 -0.00001 -1.89521 D6 2.77946 0.00000 0.00000 -0.00002 -0.00002 2.77944 D7 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D8 -3.00283 0.00000 0.00000 -0.00001 -0.00001 -3.00284 D9 2.99132 0.00000 0.00000 -0.00001 -0.00001 2.99131 D10 0.01082 0.00000 0.00000 -0.00002 -0.00002 0.01080 D11 -0.89702 0.00000 0.00000 0.00002 0.00002 -0.89701 D12 3.04530 0.00000 0.00000 0.00002 0.00002 3.04531 D13 -3.05310 0.00000 0.00000 0.00001 0.00001 -3.05309 D14 0.88922 0.00000 0.00000 0.00001 0.00001 0.88923 D15 1.19182 0.00000 0.00000 0.00001 0.00001 1.19183 D16 -1.14905 0.00000 0.00000 0.00001 0.00001 -1.14904 D17 0.47621 0.00000 0.00000 0.00005 0.00005 0.47626 D18 -2.64968 0.00000 0.00000 0.00006 0.00006 -2.64962 D19 -3.04037 0.00000 0.00000 0.00003 0.00003 -3.04035 D20 0.11693 0.00000 0.00000 0.00003 0.00003 0.11696 D21 -1.20793 0.00000 0.00000 0.00004 0.00004 -1.20789 D22 1.94937 0.00000 0.00000 0.00005 0.00005 1.94942 D23 -2.91658 0.00000 0.00000 0.00001 0.00001 -2.91657 D24 0.06302 0.00000 0.00000 0.00001 0.00001 0.06303 D25 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16879 D26 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 D27 0.53180 0.00000 0.00000 0.00001 0.00001 0.53182 D28 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D29 1.12036 0.00000 0.00000 0.00001 0.00001 1.12038 D30 -3.03356 0.00000 0.00000 0.00001 0.00001 -3.03355 D31 -0.97751 0.00000 0.00000 0.00001 0.00001 -0.97750 D32 2.61746 0.00000 0.00000 0.00002 0.00002 2.61748 D33 -0.51197 0.00000 0.00000 0.00002 0.00002 -0.51195 D34 -0.22868 0.00000 0.00000 0.00003 0.00003 -0.22865 D35 2.92508 0.00000 0.00000 0.00003 0.00003 2.92511 D36 -1.94146 0.00000 0.00000 0.00004 0.00004 -1.94142 D37 1.21230 0.00000 0.00000 0.00004 0.00004 1.21234 D38 -0.12423 0.00000 0.00000 -0.00001 -0.00001 -0.12424 D39 1.84496 0.00000 0.00000 -0.00002 -0.00002 1.84494 D40 -3.12217 0.00000 0.00000 -0.00001 -0.00001 -3.12218 D41 0.02153 0.00000 0.00000 0.00000 0.00000 0.02153 D42 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D43 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D44 0.01298 0.00000 0.00000 -0.00005 -0.00005 0.01294 D45 3.13853 0.00000 0.00000 -0.00005 -0.00005 3.13847 D46 -3.11597 0.00000 0.00000 -0.00005 -0.00005 -3.11603 D47 0.00957 0.00000 0.00000 -0.00006 -0.00006 0.00951 D48 -0.01985 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D49 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D50 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D51 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-8.522775D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,9) 2.326 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4794 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9179 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4263 -DE/DX = 0.0 ! ! R14 R(12,13) 1.34 -DE/DX = 0.0 ! ! R15 R(12,16) 1.487 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.08 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A5 A(1,2,9) 96.2438 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6329 -DE/DX = 0.0 ! ! A7 A(8,2,9) 103.9639 -DE/DX = 0.0 ! ! A8 A(8,2,16) 116.2525 -DE/DX = 0.0 ! ! A9 A(9,2,16) 88.7859 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.9713 -DE/DX = 0.0 ! ! A11 A(4,3,10) 95.8775 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5458 -DE/DX = 0.0 ! ! A13 A(7,3,10) 95.5934 -DE/DX = 0.0 ! ! A14 A(7,3,12) 117.2153 -DE/DX = 0.0 ! ! A15 A(10,3,12) 93.527 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9561 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.9611 -DE/DX = 0.0 ! ! A19 A(2,9,10) 95.6144 -DE/DX = 0.0 ! ! A20 A(2,9,11) 103.2335 -DE/DX = 0.0 ! ! A21 A(10,9,11) 130.6965 -DE/DX = 0.0 ! ! A22 A(3,10,9) 120.0823 -DE/DX = 0.0 ! ! A23 A(3,12,13) 120.7076 -DE/DX = 0.0 ! ! A24 A(3,12,16) 115.1687 -DE/DX = 0.0 ! ! A25 A(13,12,16) 124.1197 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.4153 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.5075 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.2468 -DE/DX = 0.0 ! ! A30 A(2,16,17) 121.4021 -DE/DX = 0.0 ! ! A31 A(12,16,17) 123.3446 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.2968 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.6917 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2332 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 63.9983 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -28.1631 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.6477 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -108.5872 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 159.2514 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -1.279 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -172.0494 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 171.3901 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.6197 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -51.3957 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 174.4826 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -174.9296 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) 50.9486 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 68.2862 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) -65.8355 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 27.2846 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -151.8154 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) -174.2006 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 6.6994 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -69.2093 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 111.6907 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.1074 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 3.6108 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -66.9671 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 103.7511 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 30.4701 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -158.8117 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 64.1922 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) -173.8102 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -56.0072 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 149.9694 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -29.3335 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -13.1024 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 167.5947 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -111.2374 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 69.4597 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) -7.1176 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) 105.7084 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) -178.8873 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) 1.2337 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) 0.3506 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) -179.5284 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 0.7439 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) 179.8243 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) -178.5321 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 0.5483 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) -1.1372 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) 179.4554 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) 179.8373 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) 0.4298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093327 -1.358301 1.529771 2 6 0 -0.330006 0.005168 1.432831 3 6 0 1.106188 -1.251064 -0.548516 4 6 0 0.653415 -2.010902 0.527462 5 1 0 -0.578337 -1.950363 2.306463 6 1 0 0.737424 -3.092067 0.521518 7 1 0 1.502244 -1.728975 -1.446613 8 1 0 -0.983041 0.504870 2.149006 9 16 0 -1.602838 -0.096615 -0.511400 10 8 0 -0.630178 -0.890569 -1.278843 11 8 0 -2.046694 1.248118 -0.681851 12 6 0 1.422060 0.188865 -0.348407 13 6 0 2.364178 0.791715 -1.086337 14 1 0 2.641032 1.830291 -0.965981 15 1 0 2.923925 0.291478 -1.863635 16 6 0 0.636901 0.866371 0.717238 17 6 0 0.790886 2.159912 1.037134 18 1 0 0.218379 2.651877 1.809587 19 1 0 1.490544 2.819160 0.545798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.402001 2.750728 0.000000 4 C 1.410012 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387853 2.164653 0.000000 6 H 2.170867 3.400406 2.161076 1.084440 2.494141 7 H 3.397367 3.828262 1.091713 2.167248 4.296906 8 H 2.155563 1.090443 3.837292 3.411232 2.493341 9 S 2.834935 2.326047 2.944988 3.135986 3.525101 10 O 2.897463 2.871519 1.917890 2.483041 3.739019 11 O 3.937046 2.993965 4.025463 4.401617 4.616965 12 C 2.866649 2.505252 1.487688 2.489365 3.953001 13 C 4.184008 3.771404 2.458605 3.658650 5.261984 14 H 4.885962 4.232310 3.467676 4.575562 5.946981 15 H 4.831230 4.640768 2.722709 4.021631 5.889092 16 C 2.478429 1.479409 2.511154 2.883572 3.454913 17 C 3.660923 2.460874 3.774714 4.204088 4.514458 18 H 4.031995 2.729055 4.645622 4.855369 4.697047 19 H 4.574717 3.466956 4.232255 4.902104 5.488949 6 7 8 9 10 6 H 0.000000 7 H 2.513266 0.000000 8 H 4.306585 4.908685 0.000000 9 S 3.939096 3.630531 2.797087 0.000000 10 O 3.155666 2.297454 3.717783 1.471529 0.000000 11 O 5.294961 4.694987 3.114085 1.426313 2.633799 12 C 3.462660 2.211470 3.481586 3.042708 2.498514 13 C 4.507249 2.688236 4.664076 4.105715 3.439958 14 H 5.483246 3.767788 4.959214 4.682953 4.266355 15 H 4.681679 2.505458 5.604571 4.740331 3.790893 16 C 3.964548 3.488107 2.191998 2.730078 2.945619 17 C 5.277500 4.668884 2.668753 3.635903 4.085170 18 H 5.909434 5.607406 2.483597 4.032124 4.775707 19 H 5.959059 4.965418 3.747645 4.380460 4.646383 11 12 13 14 15 11 O 0.000000 12 C 3.642177 0.000000 13 C 4.452831 1.339983 0.000000 14 H 4.732276 2.135784 1.081561 0.000000 15 H 5.197964 2.135894 1.080623 1.803817 0.000000 16 C 3.050387 1.486973 2.498389 2.789071 3.495982 17 C 3.440660 2.490608 2.975960 2.746664 4.056521 18 H 3.648063 3.488869 4.055987 3.774656 5.136537 19 H 4.060462 2.778983 2.745475 2.141720 3.774801 16 17 18 19 16 C 0.000000 17 C 1.341378 0.000000 18 H 2.134576 1.080035 0.000000 19 H 2.138103 1.079602 1.800986 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 -0.217008 -1.282737 1.585646 2 6 0 -0.270263 0.097476 1.456651 3 6 0 0.904093 -1.391546 -0.535887 4 6 0 0.394755 -2.055694 0.577471 5 1 0 -0.747175 -1.783700 2.396190 6 1 0 0.331129 -3.138017 0.600687 7 1 0 1.196417 -1.941042 -1.432792 8 1 0 -0.821131 0.699170 2.180236 9 16 0 -1.619906 0.122631 -0.437637 10 8 0 -0.794496 -0.815382 -1.214958 11 8 0 -1.883670 1.510773 -0.632208 12 6 0 1.419801 -0.003761 -0.389892 13 6 0 2.405478 0.446412 -1.178144 14 1 0 2.825045 1.440091 -1.098521 15 1 0 2.861537 -0.144576 -1.959482 16 6 0 0.775848 0.800667 0.682166 17 6 0 1.116110 2.068539 0.957874 18 1 0 0.646109 2.652957 1.735068 19 1 0 1.879002 2.613752 0.422823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955060 1.1016516 0.9364414 ********************************************************************** 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 -1.07131 -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 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -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 0.13873 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 -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28306 -0.16291 0.39602 -0.11295 2 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03166 3 1PY 0.03262 -0.04338 -0.03445 -0.00731 -0.12226 4 1PZ -0.03772 0.08731 0.03375 -0.06431 -0.04832 5 2 C 1S 0.13614 -0.25193 -0.18783 0.16744 -0.33902 6 1PX 0.00151 -0.06307 -0.05362 -0.03936 -0.04866 7 1PY -0.01139 0.07124 0.01114 -0.16974 -0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03358 0.00313 9 3 C 1S 0.08535 -0.30690 -0.16302 0.07352 0.37937 10 1PX -0.02478 0.03351 -0.03789 -0.08470 0.03942 11 1PY 0.03188 -0.05140 -0.02829 -0.11765 0.01502 12 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00062 13 4 C 1S 0.07804 -0.28543 -0.14941 0.33856 0.18680 14 1PX -0.00906 0.00759 -0.01283 -0.05065 0.06064 15 1PY 0.04381 -0.11363 -0.05611 0.06451 0.01345 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 18 6 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 20 8 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 21 9 S 1S 0.61124 0.09347 0.11895 -0.00070 -0.01374 22 1PX 0.10425 -0.14125 0.14540 -0.02205 -0.02977 23 1PY 0.13466 0.27096 -0.30287 0.02926 0.03420 24 1PZ -0.12865 -0.01760 -0.14969 0.05175 -0.03985 25 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 26 1D+1 -0.02006 0.00939 -0.03637 0.00885 -0.00191 27 1D-1 0.01504 -0.02116 0.04635 -0.00978 -0.00683 28 1D+2 -0.05947 -0.04308 0.01944 -0.00414 -0.00795 29 1D-2 -0.05839 -0.00226 -0.02862 0.00222 -0.00451 30 10 O 1S 0.37403 -0.27264 0.59732 -0.10084 0.01967 31 1PX -0.09394 -0.01976 -0.13303 0.02327 0.05900 32 1PY 0.16054 -0.01285 0.12030 -0.03724 -0.02315 33 1PZ 0.11542 -0.08209 0.09270 0.00980 0.00277 34 11 O 1S 0.47369 0.42961 -0.33878 0.05215 0.09466 35 1PX 0.07195 0.01592 -0.00632 -0.00253 -0.00487 36 1PY -0.25712 -0.15231 0.07581 -0.01189 -0.02036 37 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 38 12 C 1S 0.09644 -0.29673 -0.24428 -0.34323 0.25808 39 1PX -0.03862 0.04826 -0.00091 -0.09984 0.08183 40 1PY -0.00441 0.03579 -0.00904 -0.13129 -0.13769 41 1PZ 0.01846 -0.03499 -0.02841 0.05445 -0.14812 42 13 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27122 43 1PX -0.01888 0.05784 0.04950 0.08635 -0.05892 44 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 45 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 46 14 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 47 15 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 48 16 C 1S 0.12208 -0.26234 -0.25374 -0.26370 -0.35629 49 1PX -0.03358 0.00491 -0.00988 -0.11114 0.06798 50 1PY -0.03009 0.07158 0.01764 -0.11337 -0.12599 51 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13452 52 17 C 1S 0.04181 -0.10384 -0.14567 -0.28326 -0.36015 53 1PX -0.01341 0.01273 0.01488 -0.00353 0.05870 54 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 57 19 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 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 0.29883 0.26218 -0.04298 -0.15154 0.21144 2 1PX -0.07646 0.01653 -0.08195 0.01039 -0.11089 3 1PY 0.13492 -0.25074 0.19089 0.00722 0.01523 4 1PZ 0.09299 -0.02092 0.09138 -0.08067 0.13660 5 2 C 1S 0.26472 -0.26040 0.27558 0.04579 -0.13657 6 1PX -0.06617 -0.04453 -0.12063 -0.06004 -0.12143 7 1PY -0.15824 -0.10308 0.05338 0.10341 -0.22553 8 1PZ 0.07082 0.06083 0.16305 -0.06817 0.08529 9 3 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 10 1PX 0.05835 -0.05449 0.02306 0.03269 0.13167 11 1PY 0.12474 -0.14168 -0.12685 -0.11890 0.20568 12 1PZ -0.05989 0.06648 -0.16670 0.07628 -0.11323 13 4 C 1S -0.24214 0.32343 -0.10588 0.11441 -0.23693 14 1PX -0.09568 -0.09883 0.06964 0.05355 -0.02411 15 1PY 0.02694 -0.08059 -0.00928 -0.05519 0.13168 16 1PZ 0.19829 0.16184 -0.17871 -0.08838 0.07239 17 5 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 18 6 H 1S -0.11858 0.19702 -0.04709 0.08136 -0.18727 19 7 H 1S -0.14881 -0.07831 0.24037 0.01706 0.07499 20 8 H 1S 0.11424 -0.11201 0.24349 0.04732 -0.06642 21 9 S 1S 0.04863 -0.00908 -0.07787 0.48627 0.16513 22 1PX 0.00663 -0.04608 -0.00324 0.00173 -0.02102 23 1PY -0.02471 -0.02006 0.01870 -0.05945 -0.01557 24 1PZ 0.02892 -0.06762 0.04457 0.06961 -0.00786 25 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 26 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 27 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 28 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 29 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 30 10 O 1S -0.05034 0.05063 0.13592 -0.46265 -0.15590 31 1PX -0.06764 -0.08123 0.09720 -0.18366 -0.01981 32 1PY 0.04200 -0.00062 -0.08555 0.16084 0.08154 33 1PZ -0.00740 -0.02128 -0.03066 0.16084 0.04601 34 11 O 1S -0.05659 0.04160 0.08317 -0.46899 -0.14909 35 1PX -0.00089 -0.01636 -0.00747 0.04841 0.00601 36 1PY -0.00395 -0.00394 0.03586 -0.22338 -0.09511 37 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 38 12 C 1S 0.11452 -0.15043 -0.23553 -0.10147 0.18764 39 1PX 0.15810 0.17225 0.10653 0.04911 -0.04392 40 1PY 0.10557 0.14107 -0.17720 -0.00789 -0.17910 41 1PZ -0.11526 -0.08503 -0.21662 -0.03608 -0.06269 42 13 C 1S 0.37685 0.25398 0.17507 0.10571 -0.22437 43 1PX -0.01631 0.06090 0.11029 0.06738 -0.15781 44 1PY -0.00807 0.06977 -0.04452 0.01533 -0.12660 45 1PZ 0.01200 -0.02089 -0.14252 -0.05515 0.09115 46 14 H 1S 0.16067 0.17272 0.08386 0.07088 -0.19840 47 15 H 1S 0.16671 0.11900 0.18436 0.08555 -0.14790 48 16 C 1S -0.14364 -0.12559 -0.21663 -0.03472 -0.20505 49 1PX -0.04412 0.13570 -0.14329 -0.08776 0.13447 50 1PY -0.15776 0.24443 0.14888 0.02409 0.07250 51 1PZ -0.02108 0.00191 0.22551 0.04796 -0.10415 52 17 C 1S -0.31329 0.32633 0.18664 -0.00420 0.24493 53 1PX 0.01842 0.05538 -0.03905 -0.02797 0.09305 54 1PY 0.03381 0.06701 0.13314 0.01889 0.20262 55 1PZ 0.00026 -0.01790 0.10704 0.02073 0.00347 56 18 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 57 19 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02568 0.00261 -0.16630 -0.06195 -0.01402 2 1PX 0.13847 -0.17874 0.07018 -0.10982 -0.13508 3 1PY 0.20487 0.20120 0.15766 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0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 0.94874 52 17 C 1S 0.00000 1.12164 53 1PX 0.00000 0.00000 1.09720 54 1PY 0.00000 0.00000 0.00000 1.03472 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10445 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83898 57 19 H 1S 0.00000 0.84105 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.94276 3 1PY 0.97487 4 1PZ 0.98001 5 2 C 1S 1.12057 6 1PX 1.08892 7 1PY 1.02305 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80893 11 1PY 0.95529 12 1PZ 0.98538 13 4 C 1S 1.10374 14 1PX 1.13448 15 1PY 1.08363 16 1PZ 1.01794 17 5 H 1S 0.86339 18 6 H 1S 0.83328 19 7 H 1S 0.85683 20 8 H 1S 0.83223 21 9 S 1S 1.88224 22 1PX 0.81778 23 1PY 0.79135 24 1PZ 0.86872 25 1D 0 0.06628 26 1D+1 0.02980 27 1D-1 0.09134 28 1D+2 0.12353 29 1D-2 0.15902 30 10 O 1S 1.88943 31 1PX 1.51477 32 1PY 1.55310 33 1PZ 1.65352 34 11 O 1S 1.87500 35 1PX 1.59877 36 1PY 1.44900 37 1PZ 1.68966 38 12 C 1S 1.10025 39 1PX 0.97744 40 1PY 0.96960 41 1PZ 0.97455 42 13 C 1S 1.12366 43 1PX 1.02646 44 1PY 1.12476 45 1PZ 1.04500 46 14 H 1S 0.83887 47 15 H 1S 0.84340 48 16 C 1S 1.08381 49 1PX 0.94746 50 1PY 0.95043 51 1PZ 0.94874 52 17 C 1S 1.12164 53 1PX 1.09720 54 1PY 1.03472 55 1PZ 1.10445 56 18 H 1S 0.83898 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339783 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610837 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021834 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.319883 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930440 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838984 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005669 2 C -0.345789 3 C 0.122745 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 S 1.169949 10 O -0.610837 11 O -0.612421 12 C -0.021834 13 C -0.319883 14 H 0.161127 15 H 0.156597 16 C 0.069560 17 C -0.358001 18 H 0.161016 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178024 3 C 0.265920 4 C -0.173058 9 S 1.169949 10 O -0.610837 11 O -0.612421 12 C -0.021834 13 C -0.002159 16 C 0.069560 17 C -0.038034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495553342973D+02 E-N=-6.274445334490D+02 KE=-3.453928164054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927404 2 O -1.107195 -1.027397 3 O -1.071308 -0.931017 4 O -1.014353 -1.021956 5 O -0.990058 -1.003304 6 O -0.899026 -0.909159 7 O -0.848099 -0.862475 8 O -0.772123 -0.773510 9 O -0.748549 -0.638206 10 O -0.716586 -0.719273 11 O -0.633577 -0.629358 12 O -0.607322 -0.580560 13 O -0.601201 -0.604276 14 O -0.586703 -0.497761 15 O -0.546541 -0.405666 16 O -0.539330 -0.464982 17 O -0.525065 -0.511775 18 O -0.518666 -0.434551 19 O -0.510342 -0.528879 20 O -0.490993 -0.485150 21 O -0.471883 -0.380364 22 O -0.454003 -0.435142 23 O -0.443485 -0.394753 24 O -0.433308 -0.382323 25 O -0.426183 -0.355255 26 O -0.402674 -0.386100 27 O -0.369117 -0.361202 28 O -0.350108 -0.281333 29 O -0.307684 -0.336511 30 V -0.030770 -0.281997 31 V -0.015047 -0.177745 32 V 0.022353 -0.140889 33 V 0.028398 -0.244940 34 V 0.044690 -0.247389 35 V 0.084178 -0.212015 36 V 0.101585 -0.068017 37 V 0.133937 -0.221184 38 V 0.138734 -0.224530 39 V 0.152073 -0.239698 40 V 0.166333 -0.180797 41 V 0.173050 -0.214222 42 V 0.188408 -0.249076 43 V 0.195937 -0.212918 44 V 0.208029 -0.210107 45 V 0.209866 -0.233974 46 V 0.211691 -0.217182 47 V 0.214689 -0.225432 48 V 0.219738 -0.241865 49 V 0.222779 -0.243515 50 V 0.227004 -0.244671 51 V 0.228415 -0.232245 52 V 0.238943 -0.253143 53 V 0.275044 -0.067953 54 V 0.285029 -0.126672 55 V 0.290429 -0.107164 56 V 0.297710 -0.108782 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453928164054D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0933271761, -1.3583014574,1.529770773|C,-0.3300058169,0.0051678116,1.4328311175|C, 1.1061881686,-1.2510644946,-0.5485155155|C,0.653414736,-2.0109021278,0 .5274618363|H,-0.5783372852,-1.9503630704,2.3064627725|H,0.7374239473, -3.0920666117,0.5215184138|H,1.5022435379,-1.7289753306,-1.4466126043| H,-0.9830414412,0.5048703879,2.1490063414|S,-1.6028379391,-0.096615149 1,-0.5114002|O,-0.6301784102,-0.8905694995,-1.2788427085|O,-2.04669395 64,1.2481175511,-0.6818512541|C,1.4220596277,0.1888654657,-0.348407139 3|C,2.3641777412,0.791715349,-1.0863372607|H,2.6410324981,1.8302914617 ,-0.9659814872|H,2.9239251342,0.2914783745,-1.8636346421|C,0.636900638 9,0.8663708127,0.7172384895|C,0.7908864117,2.1599124725,1.0371339923|H ,0.2183794964,2.6518765676,1.8095870864|H,1.490544087,2.8191604867,0.5 457979889||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.174e -009|RMSF=6.724e-007|Dipole=0.277255,-0.4043822,0.5823843|PG=C01 [X(C8 H8O2S1)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:18:25 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0933271761,-1.3583014574,1.529770773 C,0,-0.3300058169,0.0051678116,1.4328311175 C,0,1.1061881686,-1.2510644946,-0.5485155155 C,0,0.653414736,-2.0109021278,0.5274618363 H,0,-0.5783372852,-1.9503630704,2.3064627725 H,0,0.7374239473,-3.0920666117,0.5215184138 H,0,1.5022435379,-1.7289753306,-1.4466126043 H,0,-0.9830414412,0.5048703879,2.1490063414 S,0,-1.6028379391,-0.0966151491,-0.5114002 O,0,-0.6301784102,-0.8905694995,-1.2788427085 O,0,-2.0466939564,1.2481175511,-0.6818512541 C,0,1.4220596277,0.1888654657,-0.3484071393 C,0,2.3641777412,0.791715349,-1.0863372607 H,0,2.6410324981,1.8302914617,-0.9659814872 H,0,2.9239251342,0.2914783745,-1.8636346421 C,0,0.6369006389,0.8663708127,0.7172384895 C,0,0.7908864117,2.1599124725,1.0371339923 H,0,0.2183794964,2.6518765676,1.8095870864 H,0,1.490544087,2.8191604867,0.5457979889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.326 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4794 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.9179 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4263 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.34 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.487 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3414 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4429 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 96.2438 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6329 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 103.9639 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 116.2525 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 88.7859 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.9713 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 95.8775 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5458 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 95.5934 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 117.2153 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 93.527 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9561 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.4216 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.9611 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 95.6144 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 103.2335 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 130.6965 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 120.0823 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.7076 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 115.1687 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 124.1197 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.5075 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.0771 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.2468 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 121.4021 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.3446 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.2968 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.6917 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.2332 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 63.9983 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -28.1631 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.6477 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -108.5872 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 159.2514 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -1.279 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.0494 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.3901 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.6197 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -51.3957 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 174.4826 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -174.9296 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) 50.9486 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 68.2862 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -65.8355 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 27.2846 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -151.8154 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -174.2006 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 6.6994 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -69.2093 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 111.6907 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -167.1074 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 3.6108 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -66.9671 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 103.7511 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 30.4701 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -158.8117 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 64.1922 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) -173.8102 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -56.0072 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 149.9694 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -29.3335 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -13.1024 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 167.5947 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -111.2374 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 69.4597 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) -7.1176 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) 105.7084 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) -178.8873 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) 1.2337 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) 0.3506 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) -179.5284 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) 0.7439 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) 179.8243 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) -178.5321 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) 0.5483 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) -1.1372 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) 179.4554 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) 179.8373 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) 0.4298 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 -0.093327 -1.358301 1.529771 2 6 0 -0.330006 0.005168 1.432831 3 6 0 1.106188 -1.251064 -0.548516 4 6 0 0.653415 -2.010902 0.527462 5 1 0 -0.578337 -1.950363 2.306463 6 1 0 0.737424 -3.092067 0.521518 7 1 0 1.502244 -1.728975 -1.446613 8 1 0 -0.983041 0.504870 2.149006 9 16 0 -1.602838 -0.096615 -0.511400 10 8 0 -0.630178 -0.890569 -1.278843 11 8 0 -2.046694 1.248118 -0.681851 12 6 0 1.422060 0.188865 -0.348407 13 6 0 2.364178 0.791715 -1.086337 14 1 0 2.641032 1.830291 -0.965981 15 1 0 2.923925 0.291478 -1.863635 16 6 0 0.636901 0.866371 0.717238 17 6 0 0.790886 2.159912 1.037134 18 1 0 0.218379 2.651877 1.809587 19 1 0 1.490544 2.819160 0.545798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.402001 2.750728 0.000000 4 C 1.410012 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387853 2.164653 0.000000 6 H 2.170867 3.400406 2.161076 1.084440 2.494141 7 H 3.397367 3.828262 1.091713 2.167248 4.296906 8 H 2.155563 1.090443 3.837292 3.411232 2.493341 9 S 2.834935 2.326047 2.944988 3.135986 3.525101 10 O 2.897463 2.871519 1.917890 2.483041 3.739019 11 O 3.937046 2.993965 4.025463 4.401617 4.616965 12 C 2.866649 2.505252 1.487688 2.489365 3.953001 13 C 4.184008 3.771404 2.458605 3.658650 5.261984 14 H 4.885962 4.232310 3.467676 4.575562 5.946981 15 H 4.831230 4.640768 2.722709 4.021631 5.889092 16 C 2.478429 1.479409 2.511154 2.883572 3.454913 17 C 3.660923 2.460874 3.774714 4.204088 4.514458 18 H 4.031995 2.729055 4.645622 4.855369 4.697047 19 H 4.574717 3.466956 4.232255 4.902104 5.488949 6 7 8 9 10 6 H 0.000000 7 H 2.513266 0.000000 8 H 4.306585 4.908685 0.000000 9 S 3.939096 3.630531 2.797087 0.000000 10 O 3.155666 2.297454 3.717783 1.471529 0.000000 11 O 5.294961 4.694987 3.114085 1.426313 2.633799 12 C 3.462660 2.211470 3.481586 3.042708 2.498514 13 C 4.507249 2.688236 4.664076 4.105715 3.439958 14 H 5.483246 3.767788 4.959214 4.682953 4.266355 15 H 4.681679 2.505458 5.604571 4.740331 3.790893 16 C 3.964548 3.488107 2.191998 2.730078 2.945619 17 C 5.277500 4.668884 2.668753 3.635903 4.085170 18 H 5.909434 5.607406 2.483597 4.032124 4.775707 19 H 5.959059 4.965418 3.747645 4.380460 4.646383 11 12 13 14 15 11 O 0.000000 12 C 3.642177 0.000000 13 C 4.452831 1.339983 0.000000 14 H 4.732276 2.135784 1.081561 0.000000 15 H 5.197964 2.135894 1.080623 1.803817 0.000000 16 C 3.050387 1.486973 2.498389 2.789071 3.495982 17 C 3.440660 2.490608 2.975960 2.746664 4.056521 18 H 3.648063 3.488869 4.055987 3.774656 5.136537 19 H 4.060462 2.778983 2.745475 2.141720 3.774801 16 17 18 19 16 C 0.000000 17 C 1.341378 0.000000 18 H 2.134576 1.080035 0.000000 19 H 2.138103 1.079602 1.800986 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 -0.217008 -1.282737 1.585646 2 6 0 -0.270263 0.097476 1.456651 3 6 0 0.904093 -1.391546 -0.535887 4 6 0 0.394755 -2.055694 0.577471 5 1 0 -0.747175 -1.783700 2.396190 6 1 0 0.331129 -3.138017 0.600687 7 1 0 1.196417 -1.941042 -1.432792 8 1 0 -0.821131 0.699170 2.180236 9 16 0 -1.619906 0.122631 -0.437637 10 8 0 -0.794496 -0.815382 -1.214958 11 8 0 -1.883670 1.510773 -0.632208 12 6 0 1.419801 -0.003761 -0.389892 13 6 0 2.405478 0.446412 -1.178144 14 1 0 2.825045 1.440091 -1.098521 15 1 0 2.861537 -0.144576 -1.959482 16 6 0 0.775848 0.800667 0.682166 17 6 0 1.116110 2.068539 0.957874 18 1 0 0.646109 2.652957 1.735068 19 1 0 1.879002 2.613752 0.422823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955060 1.1016516 0.9364414 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.410086558409 -2.424021038910 2.996436593564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.510722809618 0.184202810082 2.752671986222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.708487493633 -2.629640752418 -1.012680344249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.745979623199 -3.884698606251 1.091262417521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.411955607236 -3.370705190907 4.528142503777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.625742383096 -5.929991873997 1.135133808562 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 H7 Shell 7 S 6 bf 19 - 19 2.260899928424 -3.668038242644 -2.707583997498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.551712230195 1.321239205986 4.120048307882 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.061178012866 0.231739641251 -0.827014240659 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 O10 Shell 10 SP 6 bf 30 - 33 -1.501379159691 -1.540848845733 -2.295937164487 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 O11 Shell 11 SP 6 bf 34 - 37 -3.559620094072 2.854948038292 -1.194699452834 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 C12 Shell 12 SP 6 bf 38 - 41 2.683035100286 -0.007107500837 -0.736789555839 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 C13 Shell 13 SP 6 bf 42 - 45 4.545694510271 0.843595702044 -2.226369603803 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 H14 Shell 14 S 6 bf 46 - 46 5.338560694756 2.721377202028 -2.075903196506 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 47 - 47 5.407520761054 -0.273208803590 -3.702885011231 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 C16 Shell 16 SP 6 bf 48 - 51 1.466139375603 1.513040461657 1.289106853311 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 C17 Shell 17 SP 6 bf 52 - 55 2.109142778756 3.908972681498 1.810119104716 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 H18 Shell 18 S 6 bf 56 - 56 1.220969667051 5.013362621921 3.278803908592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 3.550799556691 4.939274739523 0.799019756879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553342973 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540105473E-02 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -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 -1.07131 -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 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -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 0.13873 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 -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28306 -0.16291 0.39602 -0.11295 2 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03166 3 1PY 0.03262 -0.04338 -0.03445 -0.00731 -0.12226 4 1PZ -0.03772 0.08731 0.03375 -0.06431 -0.04832 5 2 C 1S 0.13614 -0.25193 -0.18783 0.16744 -0.33902 6 1PX 0.00151 -0.06307 -0.05362 -0.03936 -0.04866 7 1PY -0.01139 0.07124 0.01114 -0.16974 -0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03358 0.00313 9 3 C 1S 0.08535 -0.30690 -0.16302 0.07352 0.37937 10 1PX -0.02478 0.03351 -0.03789 -0.08470 0.03942 11 1PY 0.03188 -0.05140 -0.02829 -0.11765 0.01502 12 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00062 13 4 C 1S 0.07804 -0.28543 -0.14941 0.33856 0.18680 14 1PX -0.00906 0.00759 -0.01283 -0.05065 0.06064 15 1PY 0.04381 -0.11363 -0.05611 0.06451 0.01345 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 18 6 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 20 8 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 21 9 S 1S 0.61124 0.09347 0.11895 -0.00070 -0.01374 22 1PX 0.10425 -0.14125 0.14540 -0.02205 -0.02977 23 1PY 0.13466 0.27096 -0.30287 0.02926 0.03420 24 1PZ -0.12865 -0.01760 -0.14969 0.05175 -0.03985 25 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 26 1D+1 -0.02006 0.00939 -0.03637 0.00885 -0.00191 27 1D-1 0.01504 -0.02116 0.04635 -0.00978 -0.00683 28 1D+2 -0.05947 -0.04308 0.01944 -0.00414 -0.00795 29 1D-2 -0.05839 -0.00226 -0.02862 0.00222 -0.00451 30 10 O 1S 0.37403 -0.27264 0.59732 -0.10084 0.01967 31 1PX -0.09394 -0.01976 -0.13303 0.02327 0.05900 32 1PY 0.16054 -0.01285 0.12030 -0.03724 -0.02315 33 1PZ 0.11542 -0.08209 0.09270 0.00980 0.00277 34 11 O 1S 0.47369 0.42961 -0.33878 0.05215 0.09466 35 1PX 0.07195 0.01592 -0.00632 -0.00253 -0.00487 36 1PY -0.25712 -0.15231 0.07581 -0.01189 -0.02036 37 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 38 12 C 1S 0.09644 -0.29673 -0.24428 -0.34323 0.25808 39 1PX -0.03862 0.04826 -0.00091 -0.09984 0.08183 40 1PY -0.00441 0.03579 -0.00904 -0.13129 -0.13769 41 1PZ 0.01846 -0.03499 -0.02841 0.05445 -0.14812 42 13 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27122 43 1PX -0.01888 0.05784 0.04950 0.08635 -0.05892 44 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 45 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 46 14 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 47 15 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 48 16 C 1S 0.12208 -0.26234 -0.25374 -0.26370 -0.35629 49 1PX -0.03358 0.00491 -0.00988 -0.11114 0.06798 50 1PY -0.03009 0.07158 0.01764 -0.11337 -0.12599 51 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13452 52 17 C 1S 0.04181 -0.10384 -0.14567 -0.28326 -0.36015 53 1PX -0.01341 0.01273 0.01488 -0.00353 0.05870 54 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 57 19 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 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 0.29883 0.26218 -0.04298 -0.15154 0.21144 2 1PX -0.07646 0.01653 -0.08195 0.01039 -0.11089 3 1PY 0.13492 -0.25074 0.19089 0.00722 0.01523 4 1PZ 0.09299 -0.02092 0.09138 -0.08067 0.13660 5 2 C 1S 0.26472 -0.26040 0.27558 0.04579 -0.13657 6 1PX -0.06617 -0.04453 -0.12063 -0.06004 -0.12143 7 1PY -0.15824 -0.10308 0.05338 0.10341 -0.22553 8 1PZ 0.07082 0.06083 0.16305 -0.06817 0.08529 9 3 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 10 1PX 0.05835 -0.05449 0.02306 0.03269 0.13167 11 1PY 0.12474 -0.14168 -0.12685 -0.11890 0.20568 12 1PZ -0.05989 0.06648 -0.16670 0.07628 -0.11323 13 4 C 1S -0.24214 0.32343 -0.10588 0.11441 -0.23693 14 1PX -0.09568 -0.09883 0.06964 0.05355 -0.02411 15 1PY 0.02694 -0.08059 -0.00928 -0.05519 0.13168 16 1PZ 0.19829 0.16184 -0.17871 -0.08838 0.07239 17 5 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 18 6 H 1S -0.11858 0.19702 -0.04709 0.08136 -0.18727 19 7 H 1S -0.14881 -0.07831 0.24037 0.01706 0.07499 20 8 H 1S 0.11424 -0.11201 0.24349 0.04732 -0.06642 21 9 S 1S 0.04863 -0.00908 -0.07787 0.48627 0.16513 22 1PX 0.00663 -0.04608 -0.00324 0.00173 -0.02102 23 1PY -0.02471 -0.02006 0.01870 -0.05945 -0.01557 24 1PZ 0.02892 -0.06762 0.04457 0.06961 -0.00786 25 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 26 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 27 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 28 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 29 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 30 10 O 1S -0.05034 0.05063 0.13592 -0.46265 -0.15590 31 1PX -0.06764 -0.08123 0.09720 -0.18366 -0.01981 32 1PY 0.04200 -0.00062 -0.08555 0.16084 0.08154 33 1PZ -0.00740 -0.02128 -0.03066 0.16084 0.04601 34 11 O 1S -0.05659 0.04160 0.08317 -0.46899 -0.14909 35 1PX -0.00089 -0.01636 -0.00747 0.04841 0.00601 36 1PY -0.00395 -0.00394 0.03586 -0.22338 -0.09511 37 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 38 12 C 1S 0.11452 -0.15043 -0.23553 -0.10147 0.18764 39 1PX 0.15810 0.17225 0.10653 0.04911 -0.04392 40 1PY 0.10557 0.14107 -0.17720 -0.00789 -0.17910 41 1PZ -0.11526 -0.08503 -0.21662 -0.03608 -0.06269 42 13 C 1S 0.37685 0.25398 0.17507 0.10571 -0.22437 43 1PX -0.01631 0.06090 0.11029 0.06738 -0.15781 44 1PY -0.00807 0.06977 -0.04452 0.01533 -0.12660 45 1PZ 0.01200 -0.02089 -0.14252 -0.05515 0.09115 46 14 H 1S 0.16067 0.17272 0.08386 0.07088 -0.19840 47 15 H 1S 0.16671 0.11900 0.18436 0.08555 -0.14790 48 16 C 1S -0.14364 -0.12559 -0.21663 -0.03472 -0.20505 49 1PX -0.04412 0.13570 -0.14329 -0.08776 0.13447 50 1PY -0.15776 0.24443 0.14888 0.02409 0.07250 51 1PZ -0.02108 0.00191 0.22551 0.04796 -0.10415 52 17 C 1S -0.31329 0.32633 0.18664 -0.00420 0.24493 53 1PX 0.01842 0.05538 -0.03905 -0.02797 0.09305 54 1PY 0.03381 0.06701 0.13314 0.01889 0.20262 55 1PZ 0.00026 -0.01790 0.10704 0.02073 0.00347 56 18 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 57 19 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02568 0.00261 -0.16630 -0.06195 -0.01402 2 1PX 0.13847 -0.17874 0.07018 -0.10982 -0.13508 3 1PY 0.20487 0.20120 0.15766 -0.16876 -0.05282 4 1PZ -0.27301 0.11687 -0.09404 -0.12450 0.11950 5 2 C 1S -0.02497 0.03177 0.19433 0.00658 -0.01796 6 1PX 0.08855 -0.18960 -0.13262 -0.20735 -0.09517 7 1PY -0.22097 -0.18527 0.05549 0.16331 0.04548 8 1PZ -0.17322 0.10059 0.16693 -0.14027 -0.00421 9 3 C 1S -0.01777 0.08537 -0.12942 -0.10503 0.04553 10 1PX -0.14269 -0.14204 0.02161 -0.21245 0.05811 11 1PY 0.10341 -0.26806 -0.00711 0.15046 0.01229 12 1PZ 0.22022 -0.05070 0.25299 -0.11531 0.01719 13 4 C 1S -0.05133 -0.05336 0.17610 0.04407 -0.02459 14 1PX 0.00538 0.04690 0.10269 -0.22721 0.02612 15 1PY 0.37516 -0.04627 -0.13179 -0.11026 -0.09771 16 1PZ -0.05537 -0.27913 -0.07075 0.06423 -0.05880 17 5 H 1S -0.25636 0.05632 -0.20650 -0.00550 0.12390 18 6 H 1S -0.26499 -0.00269 0.17107 0.10612 0.05228 19 7 H 1S -0.18596 0.13220 -0.20942 -0.07805 0.01425 20 8 H 1S -0.18973 0.04827 0.23820 0.07835 0.03623 21 9 S 1S -0.03185 0.05667 -0.05919 0.02816 -0.06487 22 1PX 0.06203 -0.02478 -0.03819 0.21759 0.34972 23 1PY -0.01930 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0.00000 0.00000 36 37 38 39 40 36 1PY 1.44900 37 1PZ 0.00000 1.68966 38 12 C 1S 0.00000 0.00000 1.10025 39 1PX 0.00000 0.00000 0.00000 0.97744 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96960 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.97455 42 13 C 1S 0.00000 1.12366 43 1PX 0.00000 0.00000 1.02646 44 1PY 0.00000 0.00000 0.00000 1.12476 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.04500 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 H 1S 0.83887 47 15 H 1S 0.00000 0.84340 48 16 C 1S 0.00000 0.00000 1.08381 49 1PX 0.00000 0.00000 0.00000 0.94746 50 1PY 0.00000 0.00000 0.00000 0.00000 0.95043 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 0.94874 52 17 C 1S 0.00000 1.12164 53 1PX 0.00000 0.00000 1.09720 54 1PY 0.00000 0.00000 0.00000 1.03472 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10445 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83898 57 19 H 1S 0.00000 0.84105 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.94276 3 1PY 0.97487 4 1PZ 0.98001 5 2 C 1S 1.12057 6 1PX 1.08892 7 1PY 1.02305 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80893 11 1PY 0.95529 12 1PZ 0.98538 13 4 C 1S 1.10374 14 1PX 1.13448 15 1PY 1.08363 16 1PZ 1.01794 17 5 H 1S 0.86339 18 6 H 1S 0.83328 19 7 H 1S 0.85683 20 8 H 1S 0.83223 21 9 S 1S 1.88224 22 1PX 0.81778 23 1PY 0.79135 24 1PZ 0.86872 25 1D 0 0.06628 26 1D+1 0.02980 27 1D-1 0.09134 28 1D+2 0.12353 29 1D-2 0.15902 30 10 O 1S 1.88943 31 1PX 1.51477 32 1PY 1.55310 33 1PZ 1.65352 34 11 O 1S 1.87500 35 1PX 1.59877 36 1PY 1.44900 37 1PZ 1.68966 38 12 C 1S 1.10025 39 1PX 0.97744 40 1PY 0.96960 41 1PZ 0.97455 42 13 C 1S 1.12366 43 1PX 1.02646 44 1PY 1.12476 45 1PZ 1.04500 46 14 H 1S 0.83887 47 15 H 1S 0.84340 48 16 C 1S 1.08381 49 1PX 0.94746 50 1PY 0.95043 51 1PZ 0.94874 52 17 C 1S 1.12164 53 1PX 1.09720 54 1PY 1.03472 55 1PZ 1.10445 56 18 H 1S 0.83898 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339783 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610837 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021834 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.319883 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930440 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838984 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005669 2 C -0.345789 3 C 0.122745 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 S 1.169949 10 O -0.610837 11 O -0.612421 12 C -0.021834 13 C -0.319883 14 H 0.161127 15 H 0.156597 16 C 0.069560 17 C -0.358001 18 H 0.161016 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178024 3 C 0.265920 4 C -0.173058 9 S 1.169949 10 O -0.610837 11 O -0.612421 12 C -0.021834 13 C -0.002159 16 C 0.069560 17 C -0.038034 APT charges: 1 1 C 0.316017 2 C -0.604788 3 C 0.317499 4 C -0.749242 5 H 0.156113 6 H 0.217131 7 H 0.142621 8 H 0.180120 9 S 1.197298 10 O -0.518521 11 O -0.678065 12 C -0.021267 13 C -0.384228 14 H 0.162701 15 H 0.211955 16 C 0.124501 17 C -0.441858 18 H 0.213618 19 H 0.158399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472130 2 C -0.424668 3 C 0.460120 4 C -0.532111 9 S 1.197298 10 O -0.518521 11 O -0.678065 12 C -0.021267 13 C -0.009572 16 C 0.124501 17 C -0.069840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495553342973D+02 E-N=-6.274445334462D+02 KE=-3.453928163969D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927404 2 O -1.107195 -1.027397 3 O -1.071308 -0.931017 4 O -1.014353 -1.021956 5 O -0.990058 -1.003304 6 O -0.899026 -0.909159 7 O -0.848099 -0.862475 8 O -0.772123 -0.773510 9 O -0.748549 -0.638206 10 O -0.716586 -0.719273 11 O -0.633577 -0.629358 12 O -0.607322 -0.580560 13 O -0.601201 -0.604276 14 O -0.586703 -0.497761 15 O -0.546541 -0.405666 16 O -0.539330 -0.464982 17 O -0.525065 -0.511775 18 O -0.518666 -0.434551 19 O -0.510342 -0.528879 20 O -0.490993 -0.485150 21 O -0.471883 -0.380364 22 O -0.454003 -0.435142 23 O -0.443485 -0.394753 24 O -0.433308 -0.382323 25 O -0.426183 -0.355255 26 O -0.402674 -0.386100 27 O -0.369117 -0.361202 28 O -0.350108 -0.281333 29 O -0.307684 -0.336511 30 V -0.030770 -0.281997 31 V -0.015047 -0.177745 32 V 0.022353 -0.140889 33 V 0.028398 -0.244940 34 V 0.044690 -0.247389 35 V 0.084178 -0.212015 36 V 0.101585 -0.068017 37 V 0.133937 -0.221184 38 V 0.138734 -0.224530 39 V 0.152073 -0.239698 40 V 0.166333 -0.180797 41 V 0.173050 -0.214222 42 V 0.188408 -0.249076 43 V 0.195937 -0.212918 44 V 0.208029 -0.210107 45 V 0.209866 -0.233974 46 V 0.211691 -0.217182 47 V 0.214689 -0.225432 48 V 0.219738 -0.241865 49 V 0.222779 -0.243515 50 V 0.227004 -0.244671 51 V 0.228415 -0.232245 52 V 0.238943 -0.253143 53 V 0.275044 -0.067953 54 V 0.285029 -0.126672 55 V 0.290429 -0.107164 56 V 0.297710 -0.108782 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453928163969D+01 Exact polarizability: 93.859 -11.213 130.082 -19.081 6.222 92.199 Approx polarizability: 69.760 -17.924 123.294 -17.784 5.507 75.213 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 --- -482.8065 -1.4038 -1.1200 -0.0439 0.0575 0.4672 Low frequencies --- 2.0708 53.3859 97.6088 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9094003 14.0313589 46.6147922 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 -- -482.8065 53.3859 97.6088 Red. masses -- 9.3134 4.0846 6.4755 Frc consts -- 1.2791 0.0069 0.0363 IR Inten -- 36.8314 0.2384 1.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 2 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 3 6 0.45 -0.19 0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 4 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 5 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 6 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 7 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 8 1 0.11 0.02 0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 9 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 0.03 0.06 0.05 10 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 11 8 -0.04 0.01 0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 12 6 0.02 -0.04 0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 14 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 15 1 0.03 0.01 0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 16 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 17 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 18 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 -0.38 0.05 -0.17 19 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 -0.45 0.16 -0.24 4 5 6 A A A Frequencies -- 146.6800 181.2477 222.1781 Red. masses -- 6.8150 10.3137 5.5514 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2159 0.3189 14.9224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 2 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 3 6 0.04 -0.09 0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 4 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 5 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 6 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 7 1 0.12 -0.16 0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 8 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 9 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 10 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 11 8 0.00 0.03 0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 12 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 13 6 -0.20 0.00 -0.17 0.11 0.03 0.06 -0.06 0.00 0.04 14 1 -0.32 0.06 -0.32 0.13 0.02 0.09 0.07 -0.06 0.13 15 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 16 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 17 6 -0.14 0.02 -0.13 0.12 0.04 0.03 0.03 0.10 -0.01 18 1 -0.21 0.07 -0.21 0.11 0.05 0.02 0.15 0.11 0.04 19 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 7 8 9 A A A Frequencies -- 252.8229 296.5663 327.8739 Red. masses -- 4.6260 11.4269 3.0699 Frc consts -- 0.1742 0.5921 0.1944 IR Inten -- 13.8997 40.5949 16.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 0.13 -0.01 0.11 0.02 -0.04 0.03 2 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 -0.01 -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 0.18 0.01 0.12 0.07 0.00 0.07 0.02 -0.03 0.03 5 1 0.47 -0.01 0.30 0.29 -0.01 0.22 0.05 -0.05 0.04 6 1 0.38 0.01 0.24 0.13 0.00 0.10 0.06 -0.03 0.04 7 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 -0.04 -0.03 -0.02 8 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.00 -0.03 0.04 9 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 10 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 11 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 12 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.02 13 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 0.19 0.12 14 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 15 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 0.10 0.40 0.06 16 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.02 17 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 0.16 -0.06 -0.19 18 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 19 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.20 -0.27 -0.37 10 11 12 A A A Frequencies -- 334.9998 401.4637 427.4584 Red. masses -- 7.2812 2.5835 3.0200 Frc consts -- 0.4814 0.2453 0.3251 IR Inten -- 72.0938 0.0323 2.6793 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 0.08 0.06 0.12 -0.06 0.00 -0.01 2 6 -0.15 0.03 -0.06 0.04 0.03 -0.05 0.05 0.00 0.10 3 6 0.01 -0.09 -0.01 -0.02 -0.06 0.00 0.05 -0.02 0.01 4 6 -0.01 0.02 0.03 -0.16 0.02 0.00 -0.05 0.01 -0.03 5 1 0.19 0.05 0.16 0.27 0.14 0.28 -0.11 -0.02 -0.05 6 1 0.00 0.02 0.12 -0.40 0.03 -0.05 -0.10 0.02 -0.05 7 1 -0.01 -0.11 0.01 -0.07 -0.12 0.03 0.16 -0.08 0.08 8 1 -0.15 0.05 -0.07 0.09 0.11 -0.07 0.17 0.00 0.19 9 16 0.21 -0.01 0.19 -0.02 0.00 -0.02 0.00 -0.01 0.00 10 8 -0.16 0.08 -0.30 0.01 -0.01 0.02 0.12 0.02 0.12 11 8 -0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 -0.01 0.00 12 6 -0.15 -0.04 -0.07 0.11 -0.08 -0.06 -0.14 0.07 -0.18 13 6 -0.03 0.11 0.16 0.06 0.13 -0.02 0.06 -0.02 0.01 14 1 -0.21 0.19 0.31 -0.15 0.21 0.11 -0.09 0.05 -0.14 15 1 0.26 0.23 0.25 0.21 0.30 -0.05 0.38 -0.19 0.32 16 6 -0.16 0.00 -0.11 0.06 -0.07 -0.11 -0.17 0.04 -0.16 17 6 0.08 -0.08 -0.06 -0.10 -0.07 0.07 0.01 -0.05 0.04 18 1 0.24 -0.02 -0.02 -0.32 -0.24 0.07 0.36 -0.24 0.39 19 1 0.17 -0.21 -0.08 -0.07 0.10 0.30 -0.17 0.05 -0.12 13 14 15 A A A Frequencies -- 455.3157 490.9735 550.0930 Red. masses -- 2.7441 3.6165 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1850 3.2478 3.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 4 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 5 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 6 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 8 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 9 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 10 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 13 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 14 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 15 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 16 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 17 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 18 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 19 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.29 16 17 18 A A A Frequencies -- 596.8168 603.7323 720.9578 Red. masses -- 1.1845 1.4057 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4545 5.3323 5.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 2 6 -0.06 0.02 -0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 3 6 0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 4 6 -0.02 0.02 -0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 5 1 0.11 0.02 0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 6 1 -0.13 0.02 -0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 7 1 0.08 -0.02 0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 8 1 -0.15 0.03 -0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 13 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.03 -0.03 14 1 0.20 -0.12 0.20 0.48 -0.21 0.43 0.06 0.00 0.00 15 1 -0.24 0.09 -0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 16 6 0.02 -0.02 0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 17 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 18 1 0.39 -0.18 0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 19 1 -0.43 0.19 -0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 19 20 21 A A A Frequencies -- 779.3112 823.6080 840.7446 Red. masses -- 1.4030 5.1097 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2644 0.7729 1.6242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 4 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 5 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 6 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 7 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 8 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 9 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 11 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 13 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 14 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 15 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 16 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 17 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 19 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 22 23 24 A A A Frequencies -- 856.1176 916.8094 947.1536 Red. masses -- 2.6354 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6270 2.7874 7.9034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 4 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 5 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 6 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 7 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 8 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 9 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 10 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 11 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 12 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 13 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 14 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 15 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 16 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 17 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 18 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 19 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 25 26 27 A A A Frequencies -- 949.8976 980.5260 989.3773 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4799 2.6674 47.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 -0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.01 0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 4 6 -0.02 0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 5 1 -0.23 0.15 -0.10 0.52 0.09 0.39 0.24 0.01 0.14 6 1 0.06 0.03 0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 7 1 0.16 -0.02 0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 8 1 0.19 0.03 -0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 9 16 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 10 8 -0.01 0.02 0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 11 8 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 12 6 0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 13 6 -0.01 -0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 14 1 -0.15 0.02 0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 15 1 0.10 0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 16 6 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 17 6 -0.11 -0.03 0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 18 1 0.30 0.45 -0.08 0.11 0.11 0.01 0.07 0.02 0.03 19 1 0.05 -0.56 -0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5606 1039.6130 1138.6204 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0361 102.9389 7.8815 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 -0.05 -0.02 0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 5 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 6 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 7 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 8 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 12 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 13 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 14 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 15 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 16 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 17 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 18 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 19 1 0.45 -0.20 0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1146.1844 1168.0608 1182.6686 Red. masses -- 1.4810 9.6156 1.0942 Frc consts -- 1.1463 7.7296 0.9017 IR Inten -- 31.9854 180.9304 7.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 5 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 6 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 7 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 8 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 9 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 10 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 11 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 12 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 13 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 14 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 15 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 16 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 17 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 18 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 19 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 34 35 36 A A A Frequencies -- 1243.9548 1305.8667 1328.8562 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6708 15.7645 19.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.02 -0.01 0.03 2 6 -0.03 0.01 0.02 0.05 0.05 -0.05 -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 0.00 0.02 0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 5 1 -0.02 0.04 0.02 0.13 -0.39 -0.15 -0.02 -0.01 0.03 6 1 0.02 0.02 -0.02 0.19 -0.01 -0.40 -0.02 -0.03 0.02 7 1 0.25 0.55 -0.21 0.07 0.14 -0.10 -0.06 -0.16 0.04 8 1 -0.30 -0.56 0.27 -0.05 -0.17 0.06 -0.09 -0.11 0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.11 -0.06 -0.02 0.04 0.04 0.02 0.08 0.02 13 6 -0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 14 1 0.07 -0.02 -0.08 0.19 -0.07 -0.23 -0.32 0.12 0.40 15 1 -0.11 -0.11 0.05 0.24 0.30 -0.09 -0.25 -0.34 0.09 16 6 0.08 0.00 -0.08 -0.03 0.02 0.04 0.06 0.03 -0.05 17 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 -0.25 -0.32 0.11 19 1 0.01 -0.08 -0.06 0.06 -0.26 -0.19 0.10 -0.41 -0.31 37 38 39 A A A Frequencies -- 1344.5234 1371.1361 1433.9764 Red. masses -- 1.3759 2.4256 4.2649 Frc consts -- 1.4655 2.6868 5.1670 IR Inten -- 4.7667 26.3455 10.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 2 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 4 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 5 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 6 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 7 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 8 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 14 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 15 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 16 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 17 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 18 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 19 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 40 41 42 A A A Frequencies -- 1491.2207 1600.3732 1761.1605 Red. masses -- 9.7046 8.6316 9.9171 Frc consts -- 12.7148 13.0251 18.1230 IR Inten -- 233.3499 50.8417 3.2548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 4 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 5 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 7 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 8 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 9 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 13 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 14 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 15 1 0.00 -0.02 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 16 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 17 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 18 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 19 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 43 44 45 A A A Frequencies -- 1767.6351 2723.0425 2728.1404 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6715 37.0356 40.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 6 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 14 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 -0.03 -0.07 0.00 15 1 -0.11 0.17 0.20 -0.30 0.32 0.48 0.03 -0.04 -0.05 16 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 18 1 -0.07 0.02 0.08 -0.03 0.04 0.05 -0.26 0.40 0.47 19 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 -0.50 -0.40 0.33 46 47 48 A A A Frequencies -- 2736.1252 2743.3511 2753.0329 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1925 23.7565 127.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 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 -0.01 0.00 0.00 -0.02 0.00 5 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 6 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 7 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 8 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 49 50 51 A A A Frequencies -- 2771.0395 2779.5123 2788.2654 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3752 220.5291 122.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 0.02 0.02 -0.04 6 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 7 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 -0.01 0.02 0.03 8 1 0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 -0.04 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 0.02 0.01 -0.02 14 1 0.04 0.11 0.01 0.23 0.54 0.04 -0.12 -0.28 -0.02 15 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 -0.14 0.18 0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.05 0.01 18 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 0.28 -0.35 -0.47 19 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 -0.43 -0.30 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.078241638.214111927.23355 X 0.99027 0.11579 -0.07724 Y -0.11428 0.99316 0.02378 Z 0.07947 -0.01472 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): 1.29551 1.10165 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: 76.81 140.44 211.04 260.77 319.66 (Kelvin) 363.76 426.69 471.74 481.99 577.62 615.02 655.10 706.40 791.46 858.69 868.64 1037.30 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.58 2533.91 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.90 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= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 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 0.115969D-43 -43.935660 -101.165595 Total V=0 0.276620D+17 16.441884 37.858837 Vib (Bot) 0.180443D-57 -57.743660 -132.959692 Vib (Bot) 1 0.387093D+01 0.587815 1.353495 Vib (Bot) 2 0.210351D+01 0.322945 0.743609 Vib (Bot) 3 0.138370D+01 0.141042 0.324761 Vib (Bot) 4 0.110768D+01 0.044414 0.102266 Vib (Bot) 5 0.889477D+00 -0.050865 -0.117121 Vib (Bot) 6 0.770933D+00 -0.112983 -0.260154 Vib (Bot) 7 0.642496D+00 -0.192130 -0.442395 Vib (Bot) 8 0.570616D+00 -0.243656 -0.561039 Vib (Bot) 9 0.556027D+00 -0.254904 -0.586939 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813079 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895453 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980817 Vib (Bot) 13 0.337422D+00 -0.471827 -1.086422 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254361 Vib (Bot) 15 0.251012D+00 -0.600305 -1.382253 Vib (Bot) 16 0.246378D+00 -0.608398 -1.400889 Vib (V=0) 0.430411D+03 2.633883 6.064740 Vib (V=0) 1 0.440309D+01 0.643757 1.482306 Vib (V=0) 2 0.266212D+01 0.425228 0.979123 Vib (V=0) 3 0.197127D+01 0.294745 0.678677 Vib (V=0) 4 0.171530D+01 0.234340 0.539587 Vib (V=0) 5 0.152038D+01 0.181951 0.418959 Vib (V=0) 6 0.141888D+01 0.151945 0.349867 Vib (V=0) 7 0.131413D+01 0.118637 0.273172 Vib (V=0) 8 0.125868D+01 0.099917 0.230067 Vib (V=0) 9 0.124777D+01 0.096136 0.221361 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051154 0.117785 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000393 0.000000333 0.000001413 2 6 -0.000000690 -0.000000336 0.000000797 3 6 0.000000246 -0.000000355 0.000002389 4 6 0.000000982 0.000000091 -0.000001781 5 1 -0.000000047 0.000000012 -0.000000056 6 1 0.000000195 0.000000057 0.000000037 7 1 -0.000000532 -0.000000024 -0.000000239 8 1 0.000000256 0.000000100 0.000000791 9 16 -0.000000144 -0.000000613 -0.000002599 10 8 -0.000001188 0.000000648 -0.000000554 11 8 -0.000000107 0.000000062 -0.000000040 12 6 -0.000000488 -0.000000443 -0.000000448 13 6 0.000000009 0.000000012 -0.000000167 14 1 0.000000034 -0.000000014 0.000000006 15 1 -0.000000005 0.000000006 -0.000000004 16 6 0.000000939 0.000000390 0.000000347 17 6 0.000000136 0.000000057 0.000000073 18 1 -0.000000037 0.000000014 0.000000011 19 1 0.000000049 0.000000002 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000672 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002356 RMS 0.000000370 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 --- -0.04409 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01937 Eigenvalues --- 0.02229 0.02347 0.02430 0.03207 0.03693 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06614 Eigenvalues --- 0.07156 0.07410 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16871 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31728 0.34708 0.36033 0.38304 Eigenvalues --- 0.44491 0.50753 0.50778 0.58364 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R9 R5 R12 D27 D28 1 0.72664 0.46048 -0.16381 -0.14782 -0.13952 D33 R7 D3 R2 D17 1 0.13885 -0.12935 0.12172 0.12100 -0.12039 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003352 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 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 4.39559 0.00000 0.00000 0.00002 0.00002 4.39561 R6 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R7 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62429 0.00000 0.00000 -0.00004 -0.00004 3.62425 R10 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R11 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R12 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R13 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 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 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R20 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 1.67977 0.00000 0.00000 0.00001 0.00001 1.67978 A6 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A7 1.81451 0.00000 0.00000 0.00001 0.00001 1.81453 A8 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A9 1.54961 0.00000 0.00000 0.00000 0.00000 1.54961 A10 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A11 1.67338 0.00000 0.00000 0.00002 0.00002 1.67340 A12 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A13 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A16 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A17 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A18 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A19 1.66879 0.00000 0.00000 0.00000 0.00000 1.66879 A20 1.80176 0.00000 0.00000 0.00000 0.00000 1.80176 A21 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A22 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A23 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A24 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A25 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A28 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A29 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A30 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A31 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A32 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04094 0.00000 0.00000 0.00001 0.00001 3.04095 D2 1.11698 0.00000 0.00000 -0.00001 -0.00001 1.11697 D3 -0.49154 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D4 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D5 -1.89520 0.00000 0.00000 -0.00001 -0.00001 -1.89522 D6 2.77946 0.00000 0.00000 -0.00002 -0.00002 2.77944 D7 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D8 -3.00283 0.00000 0.00000 -0.00001 -0.00001 -3.00284 D9 2.99132 0.00000 0.00000 -0.00001 -0.00001 2.99131 D10 0.01082 0.00000 0.00000 -0.00001 -0.00001 0.01080 D11 -0.89702 0.00000 0.00000 0.00001 0.00001 -0.89701 D12 3.04530 0.00000 0.00000 0.00002 0.00002 3.04531 D13 -3.05310 0.00000 0.00000 0.00001 0.00001 -3.05309 D14 0.88922 0.00000 0.00000 0.00001 0.00001 0.88923 D15 1.19182 0.00000 0.00000 0.00001 0.00001 1.19183 D16 -1.14905 0.00000 0.00000 0.00001 0.00001 -1.14904 D17 0.47621 0.00000 0.00000 0.00005 0.00005 0.47625 D18 -2.64968 0.00000 0.00000 0.00005 0.00005 -2.64963 D19 -3.04037 0.00000 0.00000 0.00002 0.00002 -3.04035 D20 0.11693 0.00000 0.00000 0.00002 0.00002 0.11695 D21 -1.20793 0.00000 0.00000 0.00004 0.00004 -1.20789 D22 1.94937 0.00000 0.00000 0.00004 0.00004 1.94941 D23 -2.91658 0.00000 0.00000 0.00000 0.00000 -2.91657 D24 0.06302 0.00000 0.00000 0.00001 0.00001 0.06303 D25 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D26 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 D27 0.53180 0.00000 0.00000 0.00001 0.00001 0.53181 D28 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D29 1.12036 0.00000 0.00000 0.00001 0.00001 1.12037 D30 -3.03356 0.00000 0.00000 0.00001 0.00001 -3.03355 D31 -0.97751 0.00000 0.00000 0.00001 0.00001 -0.97750 D32 2.61746 0.00000 0.00000 0.00002 0.00002 2.61748 D33 -0.51197 0.00000 0.00000 0.00002 0.00002 -0.51195 D34 -0.22868 0.00000 0.00000 0.00003 0.00003 -0.22865 D35 2.92508 0.00000 0.00000 0.00002 0.00002 2.92510 D36 -1.94146 0.00000 0.00000 0.00004 0.00004 -1.94142 D37 1.21230 0.00000 0.00000 0.00004 0.00004 1.21234 D38 -0.12423 0.00000 0.00000 -0.00001 -0.00001 -0.12424 D39 1.84496 0.00000 0.00000 -0.00001 -0.00001 1.84495 D40 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12218 D41 0.02153 0.00000 0.00000 0.00000 0.00000 0.02153 D42 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D43 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D44 0.01298 0.00000 0.00000 -0.00004 -0.00004 0.01294 D45 3.13853 0.00000 0.00000 -0.00005 -0.00005 3.13848 D46 -3.11597 0.00000 0.00000 -0.00005 -0.00005 -3.11602 D47 0.00957 0.00000 0.00000 -0.00005 -0.00005 0.00952 D48 -0.01985 0.00000 0.00000 0.00000 0.00000 -0.01985 D49 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D50 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D51 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-8.550634D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,9) 2.326 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4794 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9179 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4263 -DE/DX = 0.0 ! ! R14 R(12,13) 1.34 -DE/DX = 0.0 ! ! R15 R(12,16) 1.487 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.08 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A5 A(1,2,9) 96.2438 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6329 -DE/DX = 0.0 ! ! A7 A(8,2,9) 103.9639 -DE/DX = 0.0 ! ! A8 A(8,2,16) 116.2525 -DE/DX = 0.0 ! ! A9 A(9,2,16) 88.7859 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.9713 -DE/DX = 0.0 ! ! A11 A(4,3,10) 95.8775 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5458 -DE/DX = 0.0 ! ! A13 A(7,3,10) 95.5934 -DE/DX = 0.0 ! ! A14 A(7,3,12) 117.2153 -DE/DX = 0.0 ! ! A15 A(10,3,12) 93.527 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9561 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.9611 -DE/DX = 0.0 ! ! A19 A(2,9,10) 95.6144 -DE/DX = 0.0 ! ! A20 A(2,9,11) 103.2335 -DE/DX = 0.0 ! ! A21 A(10,9,11) 130.6965 -DE/DX = 0.0 ! ! A22 A(3,10,9) 120.0823 -DE/DX = 0.0 ! ! A23 A(3,12,13) 120.7076 -DE/DX = 0.0 ! ! A24 A(3,12,16) 115.1687 -DE/DX = 0.0 ! ! A25 A(13,12,16) 124.1197 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.4153 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.5075 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.2468 -DE/DX = 0.0 ! ! A30 A(2,16,17) 121.4021 -DE/DX = 0.0 ! ! A31 A(12,16,17) 123.3446 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.2968 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.6917 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2332 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 63.9983 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -28.1631 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.6477 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -108.5872 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 159.2514 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -1.279 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -172.0494 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 171.3901 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.6197 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -51.3957 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 174.4826 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -174.9296 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) 50.9486 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 68.2862 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) -65.8355 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 27.2846 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -151.8154 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) -174.2006 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 6.6994 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -69.2093 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 111.6907 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.1074 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 3.6108 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -66.9671 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 103.7511 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 30.4701 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -158.8117 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 64.1922 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) -173.8102 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -56.0072 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 149.9694 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -29.3335 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -13.1024 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 167.5947 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -111.2374 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 69.4597 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) -7.1176 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) 105.7084 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) -178.8873 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) 1.2337 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) 0.3506 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) -179.5284 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 0.7439 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) 179.8243 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) -178.5321 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 0.5483 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) -1.1372 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) 179.4554 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) 179.8373 -DE/DX = 0.0 ! ! 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:18:29 2018.