Entering Link 1 = C:\G09W\l1.exe PID= 11808. 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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00924 0.32079 -0.57542 C 2.10068 1.2183 -0.1188 C 0.86581 0.79388 0.52217 C 0.59714 -0.63024 0.62923 C 1.60039 -1.54809 0.10052 C 2.75001 -1.09636 -0.45888 H -0.01278 2.76322 0.58434 H 3.94259 0.63405 -1.03722 H 2.27292 2.2916 -0.20679 C -0.09986 1.71837 0.86175 C -0.61687 -1.10272 1.07271 H 1.39558 -2.61375 0.19228 H 3.50749 -1.78359 -0.83614 H -1.23705 -0.56281 1.77893 S -1.9862 -0.16317 -0.61324 O -3.25808 -0.63169 -0.16142 O -1.43977 1.19074 -0.52614 H -0.89053 1.52347 1.57842 H -0.85555 -2.15756 1.05879 Add virtual bond connecting atoms O17 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3563 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4454 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4546 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4532 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3793 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4589 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3761 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.356 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4288 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4626 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1017 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8233 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0748 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5982 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2182 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1794 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3828 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6154 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5617 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5552 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5293 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1141 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3456 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7946 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7479 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4574 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7715 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 96.9712 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.5399 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 97.4951 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.6155 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 85.5691 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.936 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.6942 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.587 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.119 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 122.4002 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4042 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3589 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.7555 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4814 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2349 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8444 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6114 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3094 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9482 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7266 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.7854 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.007 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8913 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.9666 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.6582 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1996 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.6761 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 108.9911 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -161.7151 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -165.9177 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -62.6027 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 26.6911 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6789 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4872 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.6163 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5754 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -30.0743 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 173.6891 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 157.2748 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.0381 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2811 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8011 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9609 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0431 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 58.4454 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) -178.1112 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) -64.8411 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 101.5231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009239 0.320786 -0.575415 2 6 0 2.100683 1.218302 -0.118800 3 6 0 0.865810 0.793876 0.522174 4 6 0 0.597141 -0.630238 0.629232 5 6 0 1.600387 -1.548087 0.100520 6 6 0 2.750011 -1.096356 -0.458881 7 1 0 -0.012778 2.763218 0.584335 8 1 0 3.942589 0.634048 -1.037215 9 1 0 2.272920 2.291600 -0.206787 10 6 0 -0.099856 1.718371 0.861754 11 6 0 -0.616866 -1.102724 1.072713 12 1 0 1.395578 -2.613754 0.192277 13 1 0 3.507488 -1.783593 -0.836143 14 1 0 -1.237045 -0.562806 1.778929 15 16 0 -1.986197 -0.163165 -0.613244 16 8 0 -3.258084 -0.631689 -0.161423 17 8 0 -1.439768 1.190742 -0.526138 18 1 0 -0.890529 1.523474 1.578418 19 1 0 -0.855554 -2.157557 1.058792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356284 0.000000 3 C 2.454140 1.454612 0.000000 4 C 2.858992 2.497457 1.453184 0.000000 5 C 2.436070 2.819806 2.490419 1.458933 0.000000 6 C 1.445362 2.427946 2.843529 2.456849 1.355959 7 H 4.055007 2.710698 2.157334 3.448124 4.628577 8 H 1.087444 2.139499 3.453087 3.945565 3.397361 9 H 2.135921 1.090585 2.180486 3.470490 3.910235 10 C 3.699347 2.460473 1.379317 2.460861 3.760326 11 C 4.229816 3.767219 2.469517 1.376129 2.461650 12 H 3.435808 3.908784 3.464308 2.182376 1.089042 13 H 2.178220 3.391910 3.932790 3.456540 2.137717 14 H 4.935038 4.232511 2.800360 2.165777 3.440764 15 S 5.018966 4.342294 3.215439 2.904400 3.910378 16 O 6.352790 5.669274 4.416565 3.935467 4.951075 17 O 4.533532 3.563913 2.563621 2.966453 4.139617 18 H 4.614504 3.452684 2.175475 2.784348 4.221769 19 H 4.873340 4.639233 3.458614 2.151174 2.705806 6 7 8 9 10 6 C 0.000000 7 H 4.859796 0.000000 8 H 2.179681 4.775743 0.000000 9 H 3.430658 2.464288 2.494972 0.000000 10 C 4.217642 1.084550 4.595998 2.664665 0.000000 11 C 3.698876 3.943215 5.315713 4.637825 2.875827 12 H 2.135648 5.572163 4.306638 4.999148 4.631612 13 H 1.090134 5.923134 2.464697 4.304352 5.306556 14 H 4.603160 3.740096 6.015957 4.940704 2.708907 15 S 4.829735 3.727237 5.997150 4.932662 3.045337 16 O 6.033374 4.755372 7.363341 6.256171 4.067441 17 O 4.773844 2.396275 5.435152 3.885605 2.000000 18 H 4.926218 1.815382 5.567014 3.712733 1.084784 19 H 4.053342 5.014918 5.933673 5.584267 3.953824 11 12 13 14 15 11 C 0.000000 12 H 2.666141 0.000000 13 H 4.595390 2.491381 0.000000 14 H 1.083916 3.695207 5.553334 0.000000 15 S 2.366493 4.253311 5.732019 2.538392 0.000000 16 O 2.953134 5.070528 6.896020 2.802554 1.428759 17 O 2.914357 4.798906 5.780840 2.903336 1.462613 18 H 2.688409 4.925883 6.009106 2.124345 2.974663 19 H 1.081591 2.454905 4.771453 1.790911 2.837544 16 17 18 19 16 O 0.000000 17 O 2.600105 0.000000 18 H 3.643774 2.200348 0.000000 19 H 3.096667 3.750255 3.717691 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 3.009239 0.320786 -0.575415 2 6 0 2.100683 1.218302 -0.118800 3 6 0 0.865810 0.793876 0.522174 4 6 0 0.597141 -0.630238 0.629232 5 6 0 1.600387 -1.548087 0.100520 6 6 0 2.750011 -1.096356 -0.458881 7 1 0 -0.012778 2.763218 0.584335 8 1 0 3.942589 0.634048 -1.037215 9 1 0 2.272920 2.291600 -0.206787 10 6 0 -0.099856 1.718371 0.861754 11 6 0 -0.616866 -1.102724 1.072713 12 1 0 1.395578 -2.613754 0.192277 13 1 0 3.507488 -1.783593 -0.836143 14 1 0 -1.237045 -0.562806 1.778929 15 16 0 -1.986197 -0.163165 -0.613244 16 8 0 -3.258084 -0.631689 -0.161423 17 8 0 -1.439768 1.190742 -0.526138 18 1 0 -0.890529 1.523474 1.578418 19 1 0 -0.855554 -2.157557 1.058792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0337195 0.6909156 0.5920391 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.686637727926 0.606197420647 -1.087376676858 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 3.969715829483 2.302256979929 -0.224499378690 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 1.636143994812 1.500208238535 0.986765939610 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 1.128432977265 -1.190977168166 1.189076239945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.024293040558 -2.925460541352 0.189955356774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.196767615715 -2.071812816696 -0.867159331688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.024146450025 5.221725395984 1.104233205756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.450413655222 1.198176685831 -1.960052205024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.295196730482 4.330496236268 -0.390770711944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.188700159534 3.247250726660 1.628479139815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.165707838233 -2.083846150249 2.027133875083 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.637259980963 -4.939279293290 0.363350957549 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.628191607361 -3.370502634626 -1.580081192033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.337676230646 -1.063548914533 3.361688705745 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.753368290031 -0.308336774610 -1.158863126739 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 O16 Shell 16 SP 6 bf 48 - 51 -6.156886453580 -1.193718654148 -0.305045175652 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 O17 Shell 17 SP 6 bf 52 - 55 -2.720766951039 2.250176592978 -0.994256642208 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.682855615813 2.878948876446 2.982777829114 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 -1.616762928061 -4.077191604812 2.000826997587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6380360119 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) = -0.388204881779E-02 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.62D-04 Max=6.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.28D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.48D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.39D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.76D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.16D-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 -- -1.16828 -1.10147 -1.07967 -1.01692 -0.99064 Alpha occ. eigenvalues -- -0.90428 -0.84876 -0.77579 -0.75105 -0.71709 Alpha occ. eigenvalues -- -0.63601 -0.61262 -0.59203 -0.56599 -0.54680 Alpha occ. eigenvalues -- -0.54056 -0.52999 -0.51756 -0.51336 -0.49677 Alpha occ. eigenvalues -- -0.48062 -0.45761 -0.44715 -0.43596 -0.42869 Alpha occ. eigenvalues -- -0.39947 -0.37736 -0.34469 -0.31035 Alpha virt. eigenvalues -- -0.03645 -0.01676 0.02106 0.03049 0.04154 Alpha virt. eigenvalues -- 0.08846 0.09932 0.14058 0.14173 0.15904 Alpha virt. eigenvalues -- 0.16744 0.17963 0.18503 0.19027 0.20333 Alpha virt. eigenvalues -- 0.20529 0.20812 0.21076 0.21363 0.22074 Alpha virt. eigenvalues -- 0.22282 0.22420 0.23688 0.27292 0.28254 Alpha virt. eigenvalues -- 0.28839 0.29394 0.32496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16828 -1.10147 -1.07967 -1.01692 -0.99064 1 1 C 1S 0.00665 0.28046 -0.17208 0.35117 0.20340 2 1PX -0.00464 -0.09986 0.04923 -0.03510 -0.05581 3 1PY -0.00092 -0.02284 0.01730 -0.06431 0.12928 4 1PZ 0.00194 0.04900 -0.02492 0.01717 0.02874 5 2 C 1S 0.01210 0.31167 -0.15353 0.11679 0.39447 6 1PX -0.00712 -0.03429 -0.01051 0.14388 -0.02062 7 1PY -0.00498 -0.10211 0.05621 -0.08556 0.00333 8 1PZ 0.00243 0.01573 0.00275 -0.07039 0.01057 9 3 C 1S 0.04714 0.38838 -0.09621 -0.30170 0.26336 10 1PX -0.02124 0.01366 -0.05973 0.17258 0.05120 11 1PY -0.01175 -0.05808 0.02960 -0.02743 0.20960 12 1PZ 0.00158 -0.02515 0.01731 -0.07167 -0.03519 13 4 C 1S 0.06562 0.38498 -0.11111 -0.26190 -0.32990 14 1PX -0.02844 0.04174 -0.05406 0.14955 0.04162 15 1PY 0.00812 0.04858 0.00483 -0.07302 0.18834 16 1PZ -0.00157 -0.03370 0.01893 -0.06312 -0.00367 17 5 C 1S 0.01956 0.30874 -0.16016 0.15797 -0.36668 18 1PX -0.00991 0.00596 -0.02610 0.15960 0.05183 19 1PY 0.00836 0.11228 -0.04963 0.01981 -0.01274 20 1PZ 0.00325 -0.00239 0.01035 -0.07680 -0.02481 21 6 C 1S 0.00782 0.28569 -0.17691 0.37599 -0.13865 22 1PX -0.00518 -0.08332 0.04019 -0.01836 0.09372 23 1PY 0.00212 0.06139 -0.03458 0.06019 0.10573 24 1PZ 0.00221 0.04111 -0.02055 0.00968 -0.04470 25 7 H 1S 0.00960 0.06991 0.00386 -0.12911 0.13905 26 8 H 1S 0.00108 0.07945 -0.05301 0.13348 0.08222 27 9 H 1S 0.00342 0.09705 -0.04593 0.02338 0.18187 28 10 C 1S 0.04097 0.20699 0.01194 -0.36274 0.28939 29 1PX -0.00863 0.05712 -0.04111 -0.05428 0.08674 30 1PY -0.02518 -0.07851 -0.00240 0.08502 -0.00823 31 1PZ -0.00537 -0.02935 -0.00982 0.00371 -0.03474 32 11 C 1S 0.08925 0.17398 -0.02821 -0.28715 -0.31374 33 1PX -0.01529 0.09128 -0.02097 -0.06921 -0.10693 34 1PY 0.02840 0.04768 0.00865 -0.06531 0.00911 35 1PZ -0.02556 -0.03337 0.00471 0.01495 0.03956 36 12 H 1S 0.00735 0.09368 -0.04913 0.04300 -0.16901 37 13 H 1S 0.00140 0.08212 -0.05533 0.14520 -0.05673 38 14 H 1S 0.05360 0.06311 -0.00475 -0.13186 -0.09833 39 15 S 1S 0.62155 -0.02983 0.05072 0.04088 -0.00986 40 1PX -0.15772 0.15922 0.28330 -0.00123 -0.03958 41 1PY 0.11544 0.09947 0.31339 0.09483 0.01821 42 1PZ 0.12767 -0.00923 -0.04931 -0.04499 -0.01309 43 1D 0 -0.05366 0.00259 -0.01203 -0.01154 -0.00278 44 1D+1 -0.03055 0.01726 0.02831 -0.00233 -0.00484 45 1D-1 -0.00915 0.00756 0.01593 0.00092 0.00219 46 1D+2 0.00956 -0.02546 -0.07023 -0.01886 0.00369 47 1D-2 0.07383 -0.00473 0.01089 0.01129 0.00596 48 16 O 1S 0.48992 -0.24661 -0.48025 -0.04323 0.05155 49 1PX 0.24112 -0.07408 -0.12949 -0.01135 0.00394 50 1PY 0.11503 -0.02404 -0.02078 0.01221 0.00965 51 1PZ -0.07173 0.03379 0.05172 -0.00821 -0.00887 52 17 O 1S 0.39117 0.18954 0.59939 0.15860 0.03473 53 1PX -0.10454 0.02021 -0.05001 -0.07227 0.02104 54 1PY -0.20733 -0.04968 -0.17487 -0.05635 0.01765 55 1PZ 0.01318 0.01781 -0.00890 -0.05380 0.01950 56 18 H 1S 0.03151 0.08068 0.02039 -0.15900 0.08799 57 19 H 1S 0.03220 0.05340 -0.01792 -0.09579 -0.14020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90428 -0.84876 -0.77579 -0.75105 -0.71709 1 1 C 1S -0.23891 0.31968 0.09142 -0.16055 0.19676 2 1PX 0.04297 0.12857 0.06767 -0.05089 0.07344 3 1PY -0.21002 -0.12389 -0.23018 -0.05488 0.11474 4 1PZ -0.02364 -0.06670 -0.03375 0.02544 -0.03672 5 2 C 1S -0.29927 -0.16256 -0.28140 0.08593 -0.10985 6 1PX -0.13625 0.16651 -0.07033 -0.14125 0.20668 7 1PY 0.04367 -0.01886 -0.18624 0.06430 -0.06102 8 1PZ 0.06526 -0.08799 0.03782 0.07491 -0.10467 9 3 C 1S 0.08842 -0.21165 0.23475 0.12032 -0.16512 10 1PX -0.15118 -0.18134 -0.09847 0.07826 -0.12500 11 1PY 0.13295 0.10055 -0.27728 0.10686 -0.07088 12 1PZ 0.06411 0.08155 0.05736 -0.02806 0.06988 13 4 C 1S -0.15997 -0.15749 0.18631 -0.16924 0.13775 14 1PX 0.14254 -0.24146 0.01201 -0.05146 0.11403 15 1PY 0.04108 -0.04499 0.32407 0.07132 -0.11017 16 1PZ -0.05688 0.10490 0.00770 0.00162 -0.07603 17 5 C 1S 0.26470 -0.21086 -0.30082 -0.02430 0.13196 18 1PX 0.18279 0.11093 0.03167 0.15616 -0.20293 19 1PY -0.02989 -0.04786 0.19628 -0.05493 0.03435 20 1PZ -0.08829 -0.06022 -0.01021 -0.08488 0.09801 21 6 C 1S 0.31724 0.25433 0.11499 0.13405 -0.20122 22 1PX -0.07754 0.18243 0.14570 -0.00388 -0.05746 23 1PY -0.15970 0.09907 0.16788 -0.12124 0.13114 24 1PZ 0.03686 -0.09111 -0.06886 -0.00151 0.02845 25 7 H 1S 0.17918 0.12437 -0.17603 -0.06261 0.13270 26 8 H 1S -0.11447 0.20296 0.04567 -0.11469 0.15819 27 9 H 1S -0.12412 -0.06244 -0.24710 0.05991 -0.06207 28 10 C 1S 0.38492 0.25282 -0.15152 -0.08317 0.21525 29 1PX 0.00972 -0.10256 0.04408 0.14176 -0.12209 30 1PY 0.00731 0.03935 -0.18486 -0.04718 0.09209 31 1PZ 0.00196 0.05551 0.00198 -0.00307 0.10939 32 11 C 1S -0.32028 0.33951 -0.16489 0.09813 -0.24762 33 1PX -0.04173 -0.08665 0.06455 -0.15902 0.12192 34 1PY -0.00170 0.00605 0.15597 -0.00030 0.03581 35 1PZ 0.01189 0.05203 -0.02721 0.01288 -0.11437 36 12 H 1S 0.11105 -0.08031 -0.25506 -0.00070 0.06759 37 13 H 1S 0.16089 0.17016 0.06372 0.10510 -0.17397 38 14 H 1S -0.12543 0.21376 -0.07149 0.10290 -0.18302 39 15 S 1S -0.04299 0.01029 0.03270 0.43087 0.29311 40 1PX -0.04400 0.04444 0.00139 0.07758 0.00303 41 1PY 0.01476 -0.05136 0.01608 -0.03240 0.00039 42 1PZ -0.01244 0.06616 -0.02131 -0.00573 -0.03992 43 1D 0 -0.00218 0.01135 -0.00326 0.00729 -0.00017 44 1D+1 -0.00486 0.00721 -0.00046 0.00699 0.00160 45 1D-1 0.00434 0.00191 0.00021 -0.00323 0.00689 46 1D+2 0.00679 0.00513 0.00081 -0.01015 0.00242 47 1D-2 0.00519 -0.00949 0.00406 -0.00670 -0.00198 48 16 O 1S 0.07173 -0.04215 -0.01510 -0.42506 -0.27312 49 1PX -0.00691 0.01529 0.00447 0.19450 0.14400 50 1PY 0.00758 -0.01378 0.00980 0.05187 0.06469 51 1PZ -0.00787 0.02507 -0.01312 -0.05130 -0.07392 52 17 O 1S 0.05239 -0.04356 -0.06370 -0.42337 -0.27768 53 1PX 0.04087 0.05035 -0.01643 -0.09651 -0.05415 54 1PY 0.04358 0.02341 -0.05487 -0.25670 -0.14509 55 1PZ 0.04357 0.07258 -0.02653 -0.05173 0.02220 56 18 H 1S 0.16758 0.18520 -0.07639 -0.09217 0.18159 57 19 H 1S -0.14113 0.16394 -0.17383 0.06877 -0.15456 11 12 13 14 15 O O O O O Eigenvalues -- -0.63601 -0.61262 -0.59203 -0.56599 -0.54680 1 1 C 1S 0.04605 -0.02352 -0.19299 -0.01084 -0.00547 2 1PX 0.32675 -0.01534 -0.13147 0.00101 0.11992 3 1PY 0.05790 0.31322 -0.03977 -0.01198 0.05774 4 1PZ 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25 7 H 1S 0.85339 26 8 H 1S 0.84560 27 9 H 1S 0.85841 28 10 C 1S 1.13899 29 1PX 0.94818 30 1PY 1.06609 31 1PZ 0.90350 32 11 C 1S 1.12838 33 1PX 1.08643 34 1PY 1.17376 35 1PZ 1.16694 36 12 H 1S 0.83951 37 13 H 1S 0.85958 38 14 H 1S 0.82235 39 15 S 1S 1.88047 40 1PX 0.79776 41 1PY 0.82626 42 1PZ 0.83249 43 1D 0 0.07309 44 1D+1 0.05421 45 1D-1 0.04436 46 1D+2 0.09475 47 1D-2 0.20057 48 16 O 1S 1.87506 49 1PX 1.48668 50 1PY 1.62757 51 1PZ 1.64184 52 17 O 1S 1.88601 53 1PX 1.61808 54 1PY 1.50691 55 1PZ 1.62231 56 18 H 1S 0.85580 57 19 H 1S 0.82411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.227799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061566 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.787629 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263623 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.052129 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853389 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056750 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.555510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859577 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822350 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.803962 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631159 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633312 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855799 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824112 Mulliken charges: 1 1 C -0.227799 2 C -0.061566 3 C -0.167812 4 C 0.212371 5 C -0.263623 6 C -0.052129 7 H 0.146611 8 H 0.154399 9 H 0.141587 10 C -0.056750 11 C -0.555510 12 H 0.160494 13 H 0.140423 14 H 0.177650 15 S 1.196038 16 O -0.631159 17 O -0.633312 18 H 0.144201 19 H 0.175888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073400 2 C 0.080020 3 C -0.167812 4 C 0.212371 5 C -0.103129 6 C 0.088295 10 C 0.234062 11 C -0.201972 15 S 1.196038 16 O -0.631159 17 O -0.633312 APT charges: 1 1 C -0.227799 2 C -0.061566 3 C -0.167812 4 C 0.212371 5 C -0.263623 6 C -0.052129 7 H 0.146611 8 H 0.154399 9 H 0.141587 10 C -0.056750 11 C -0.555510 12 H 0.160494 13 H 0.140423 14 H 0.177650 15 S 1.196038 16 O -0.631159 17 O -0.633312 18 H 0.144201 19 H 0.175888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073400 2 C 0.080020 3 C -0.167812 4 C 0.212371 5 C -0.103129 6 C 0.088295 10 C 0.234062 11 C -0.201972 15 S 1.196038 16 O -0.631159 17 O -0.633312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6507 Y= 0.6959 Z= -0.4649 Tot= 2.7796 N-N= 3.376380360119D+02 E-N=-6.037998826031D+02 KE=-3.430884740166D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168278 -0.901558 2 O -1.101468 -1.078589 3 O -1.079667 -0.895186 4 O -1.016924 -1.011948 5 O -0.990639 -1.002828 6 O -0.904279 -0.907996 7 O -0.848760 -0.860876 8 O -0.775792 -0.776994 9 O -0.751052 -0.654837 10 O -0.717088 -0.687184 11 O -0.636015 -0.621017 12 O -0.612622 -0.578009 13 O -0.592031 -0.608397 14 O -0.565992 -0.455363 15 O -0.546803 -0.414593 16 O -0.540565 -0.436602 17 O -0.529994 -0.525364 18 O -0.517564 -0.428148 19 O -0.513358 -0.527373 20 O -0.496773 -0.470106 21 O -0.480619 -0.444264 22 O -0.457605 -0.438651 23 O -0.447150 -0.339406 24 O -0.435963 -0.437048 25 O -0.428688 -0.278977 26 O -0.399466 -0.380430 27 O -0.377356 -0.365167 28 O -0.344693 -0.291351 29 O -0.310347 -0.336163 30 V -0.036449 -0.288319 31 V -0.016764 -0.174969 32 V 0.021055 -0.158631 33 V 0.030492 -0.243953 34 V 0.041536 -0.196851 35 V 0.088461 -0.176124 36 V 0.099321 -0.102545 37 V 0.140583 -0.212987 38 V 0.141728 -0.209341 39 V 0.159045 -0.223638 40 V 0.167439 -0.197064 41 V 0.179631 -0.224915 42 V 0.185032 -0.204279 43 V 0.190273 -0.214180 44 V 0.203325 -0.222789 45 V 0.205286 -0.234933 46 V 0.208119 -0.257173 47 V 0.210761 -0.241395 48 V 0.213634 -0.239325 49 V 0.220739 -0.221291 50 V 0.222823 -0.211835 51 V 0.224200 -0.224670 52 V 0.236883 -0.257348 53 V 0.272921 -0.064418 54 V 0.282544 -0.119436 55 V 0.288391 -0.097551 56 V 0.293935 -0.102330 57 V 0.324956 -0.035041 Total kinetic energy from orbitals=-3.430884740166D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.138 15.274 107.151 -16.084 -1.835 39.007 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 0.000006397 -0.000057589 -0.000019435 2 6 -0.000006977 0.000044694 0.000031007 3 6 -0.000006173 -0.000085116 -0.000033842 4 6 0.000056622 0.000055685 -0.000032741 5 6 0.000018235 0.000015730 0.000015016 6 6 0.000008706 0.000046895 0.000004097 7 1 0.000031436 0.000017621 0.000011763 8 1 -0.000007285 0.000006409 0.000003230 9 1 0.000009632 -0.000011359 0.000007476 10 6 -0.002508830 -0.000941069 -0.002566442 11 6 -0.003167401 0.002120400 -0.003767535 12 1 -0.000003633 -0.000001130 -0.000011009 13 1 -0.000008441 -0.000007845 -0.000002375 14 1 -0.000000746 0.000009535 -0.000010247 15 16 0.003087223 -0.002121995 0.003850905 16 8 0.000026693 -0.000003279 -0.000007186 17 8 0.002456623 0.000936813 0.002533993 18 1 0.000016999 -0.000005714 0.000008451 19 1 -0.000009083 -0.000018687 -0.000015127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850905 RMS 0.001219117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014748219 RMS 0.003026359 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09515 0.00739 0.00875 0.00946 0.01130 Eigenvalues --- 0.01628 0.01986 0.02276 0.02296 0.02482 Eigenvalues --- 0.02569 0.02801 0.03044 0.03289 0.04619 Eigenvalues --- 0.04957 0.06439 0.07205 0.07904 0.08600 Eigenvalues --- 0.10269 0.10773 0.10946 0.11142 0.11246 Eigenvalues --- 0.11496 0.14335 0.14868 0.15072 0.16502 Eigenvalues --- 0.20727 0.24315 0.25841 0.26251 0.26399 Eigenvalues --- 0.26631 0.27407 0.27514 0.28046 0.28081 Eigenvalues --- 0.29883 0.40765 0.41756 0.42652 0.45748 Eigenvalues --- 0.49664 0.62788 0.63482 0.66466 0.70761 Eigenvalues --- 0.90780 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.71336 -0.29589 -0.25238 0.22676 0.17480 R9 A28 R7 R6 D19 1 0.17037 -0.16305 0.14909 -0.14105 0.13436 RFO step: Lambda0=1.648470011D-03 Lambda=-1.42977496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02455973 RMS(Int)= 0.00035865 Iteration 2 RMS(Cart)= 0.00048526 RMS(Int)= 0.00016286 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56301 0.00029 0.00000 -0.00386 -0.00386 2.55914 R2 2.73134 0.00063 0.00000 0.00467 0.00467 2.73600 R3 2.05497 -0.00001 0.00000 0.00041 0.00041 2.05539 R4 2.74882 -0.00039 0.00000 0.00760 0.00760 2.75642 R5 2.06091 -0.00001 0.00000 0.00010 0.00010 2.06101 R6 2.74612 -0.00251 0.00000 0.01047 0.01048 2.75660 R7 2.60653 -0.00265 0.00000 -0.01592 -0.01592 2.59061 R8 2.75698 -0.00025 0.00000 0.00376 0.00377 2.76075 R9 2.60051 0.00086 0.00000 -0.00675 -0.00675 2.59375 R10 2.56239 0.00040 0.00000 -0.00302 -0.00302 2.55937 R11 2.05799 0.00000 0.00000 0.00040 0.00040 2.05839 R12 2.06006 0.00000 0.00000 0.00007 0.00007 2.06012 R13 2.04950 0.00002 0.00000 -0.00165 -0.00165 2.04786 R14 3.77945 -0.00784 0.00000 0.13195 0.13195 3.91140 R15 2.04994 -0.00001 0.00000 -0.00184 -0.00184 2.04810 R16 2.04830 0.00000 0.00000 0.00250 0.00250 2.05081 R17 2.04391 0.00002 0.00000 0.00201 0.00201 2.04592 R18 2.69996 -0.00002 0.00000 -0.00083 -0.00083 2.69914 R19 2.76394 0.00058 0.00000 -0.01570 -0.01570 2.74824 A1 2.09617 0.00000 0.00000 0.00123 0.00122 2.09739 A2 2.12622 -0.00001 0.00000 0.00097 0.00097 2.12719 A3 2.06079 0.00001 0.00000 -0.00219 -0.00219 2.05860 A4 2.12229 -0.00109 0.00000 0.00156 0.00156 2.12385 A5 2.11566 0.00053 0.00000 0.00152 0.00152 2.11718 A6 2.04517 0.00055 0.00000 -0.00307 -0.00307 2.04210 A7 2.06617 0.00130 0.00000 -0.00376 -0.00376 2.06241 A8 2.10280 0.00570 0.00000 -0.00052 -0.00053 2.10228 A9 2.10514 -0.00718 0.00000 0.00507 0.00506 2.11020 A10 2.05184 0.00037 0.00000 -0.00076 -0.00076 2.05108 A11 2.12154 -0.00330 0.00000 0.00108 0.00108 2.12262 A12 2.10299 0.00274 0.00000 -0.00037 -0.00037 2.10262 A13 2.12109 -0.00075 0.00000 0.00141 0.00141 2.12250 A14 2.04403 0.00036 0.00000 -0.00187 -0.00187 2.04216 A15 2.11788 0.00039 0.00000 0.00047 0.00047 2.11835 A16 2.10826 0.00012 0.00000 0.00042 0.00042 2.10868 A17 2.05509 -0.00005 0.00000 -0.00164 -0.00164 2.05345 A18 2.11983 -0.00007 0.00000 0.00122 0.00122 2.12105 A19 2.12531 0.00160 0.00000 0.00579 0.00544 2.13076 A20 1.69247 -0.01154 0.00000 -0.02154 -0.02136 1.67111 A21 2.15618 -0.00066 0.00000 0.00849 0.00748 2.16365 A22 1.70161 0.00894 0.00000 0.02162 0.02166 1.72327 A23 1.98297 -0.00027 0.00000 -0.00338 -0.00364 1.97932 A24 1.49346 0.00025 0.00000 -0.05216 -0.05200 1.44146 A25 2.14564 -0.00001 0.00000 0.00015 0.00014 2.14578 A26 2.12397 0.00000 0.00000 0.00164 0.00163 2.12560 A27 1.94756 0.00001 0.00000 -0.00007 -0.00007 1.94749 A28 2.23610 0.00003 0.00000 0.00866 0.00866 2.24475 A29 2.13629 -0.01475 0.00000 -0.00712 -0.00712 2.12916 D1 0.02451 0.00060 0.00000 -0.00307 -0.00307 0.02144 D2 -3.13040 0.00008 0.00000 -0.00200 -0.00200 -3.13240 D3 -3.11987 0.00048 0.00000 -0.00246 -0.00246 -3.12233 D4 0.00840 -0.00005 0.00000 -0.00139 -0.00139 0.00701 D5 0.00410 0.00044 0.00000 0.00082 0.00082 0.00492 D6 -3.13888 -0.00022 0.00000 0.00116 0.00116 -3.13771 D7 -3.13481 0.00056 0.00000 0.00023 0.00023 -3.13458 D8 0.00540 -0.00011 0.00000 0.00057 0.00057 0.00597 D9 -0.03400 -0.00151 0.00000 0.00291 0.00290 -0.03110 D10 -3.03210 0.00055 0.00000 -0.00373 -0.00372 -3.03582 D11 3.12039 -0.00100 0.00000 0.00185 0.00184 3.12224 D12 0.12230 0.00105 0.00000 -0.00479 -0.00477 0.11752 D13 0.01556 0.00133 0.00000 -0.00044 -0.00044 0.01511 D14 -3.00138 0.00287 0.00000 0.00003 0.00004 -3.00135 D15 3.01345 0.00038 0.00000 0.00572 0.00572 3.01918 D16 -0.00348 0.00192 0.00000 0.00620 0.00620 0.00272 D17 0.09907 0.00303 0.00000 0.00801 0.00806 0.10712 D18 1.90225 0.00659 0.00000 0.02135 0.02140 1.92365 D19 -2.82246 -0.00082 0.00000 -0.05480 -0.05488 -2.87734 D20 -2.89581 0.00440 0.00000 0.00196 0.00200 -2.89381 D21 -1.09262 0.00795 0.00000 0.01530 0.01535 -1.07728 D22 0.46585 0.00055 0.00000 -0.06084 -0.06094 0.40491 D23 0.01185 -0.00032 0.00000 -0.00182 -0.00182 0.01003 D24 3.13264 0.00019 0.00000 -0.00078 -0.00078 3.13186 D25 3.03018 -0.00229 0.00000 -0.00219 -0.00218 3.02799 D26 -0.13222 -0.00178 0.00000 -0.00114 -0.00114 -0.13336 D27 -0.52489 -0.00087 0.00000 0.02027 0.02027 -0.50462 D28 3.03145 -0.00090 0.00000 0.01512 0.01512 3.04657 D29 2.74496 0.00089 0.00000 0.02079 0.02079 2.76575 D30 0.01812 0.00087 0.00000 0.01564 0.01564 0.03376 D31 -0.02236 -0.00058 0.00000 0.00166 0.00166 -0.02070 D32 3.12067 0.00011 0.00000 0.00131 0.00131 3.12198 D33 3.14091 -0.00111 0.00000 0.00060 0.00060 3.14151 D34 0.00075 -0.00042 0.00000 0.00025 0.00025 0.00100 D35 1.02007 -0.00089 0.00000 -0.01783 -0.01718 1.00289 D36 -3.10863 0.00011 0.00000 -0.01192 -0.01183 -3.12045 D37 -1.13169 -0.00039 0.00000 -0.02167 -0.02241 -1.15410 D38 1.77191 -0.00001 0.00000 0.03269 0.03269 1.80460 Item Value Threshold Converged? Maximum Force 0.014748 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.118505 0.001800 NO RMS Displacement 0.024657 0.001200 NO Predicted change in Energy= 1.119003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009058 0.321135 -0.576471 2 6 0 2.112090 1.222775 -0.111217 3 6 0 0.871066 0.806805 0.532556 4 6 0 0.592192 -0.621546 0.632213 5 6 0 1.589990 -1.543228 0.094434 6 6 0 2.739100 -1.097056 -0.466613 7 1 0 0.016019 2.780266 0.611448 8 1 0 3.943460 0.627703 -1.041144 9 1 0 2.292683 2.295317 -0.192076 10 6 0 -0.075024 1.735051 0.882731 11 6 0 -0.620346 -1.088821 1.074155 12 1 0 1.377631 -2.608018 0.181618 13 1 0 3.490906 -1.786514 -0.851200 14 1 0 -1.245312 -0.540769 1.771869 15 16 0 -1.979257 -0.197475 -0.609915 16 8 0 -3.246538 -0.694399 -0.177285 17 8 0 -1.464972 1.161037 -0.539498 18 1 0 -0.896017 1.536425 1.561818 19 1 0 -0.861560 -2.144240 1.067675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354240 0.000000 3 C 2.456996 1.458635 0.000000 4 C 2.861958 2.502858 1.458729 0.000000 5 C 2.437154 2.822349 2.496289 1.460926 0.000000 6 C 1.447831 2.429211 2.848259 2.458199 1.354362 7 H 4.051759 2.709527 2.152179 3.450323 4.630042 8 H 1.087663 2.138408 3.456619 3.948638 3.397249 9 H 2.135028 1.090641 2.182144 3.475516 3.912836 10 C 3.693235 2.456385 1.370893 2.462008 3.760424 11 C 4.229080 3.770251 2.472051 1.372555 2.460066 12 H 3.437469 3.911542 3.469984 2.183122 1.089255 13 H 2.179412 3.391832 3.937467 3.458353 2.137030 14 H 4.935306 4.234176 2.798376 2.163738 3.443493 15 S 5.015312 4.359464 3.230813 2.887052 3.879004 16 O 6.350050 5.691645 4.439837 3.923830 4.917961 17 O 4.552334 3.603139 2.594581 2.963517 4.128887 18 H 4.615065 3.456318 2.171245 2.781325 4.221103 19 H 4.874728 4.644263 3.463671 2.149796 2.705275 6 7 8 9 10 6 C 0.000000 7 H 4.859116 0.000000 8 H 2.180679 4.773822 0.000000 9 H 3.432616 2.462524 2.495379 0.000000 10 C 4.214363 1.083678 4.590830 2.659915 0.000000 11 C 3.695932 3.948277 5.315004 4.641279 2.882407 12 H 2.134668 5.574258 4.306798 5.001965 4.632927 13 H 1.090170 5.921964 2.463600 4.304825 5.303187 14 H 4.603889 3.737219 6.016786 4.941444 2.709150 15 S 4.805483 3.786792 5.995452 4.963675 3.096570 16 O 6.006139 4.831116 7.361404 6.294569 4.133323 17 O 4.772685 2.477885 5.457768 3.940466 2.069826 18 H 4.925833 1.811672 5.569715 3.717509 1.083809 19 H 4.051591 5.022853 5.934560 5.589802 3.962542 11 12 13 14 15 11 C 0.000000 12 H 2.663925 0.000000 13 H 4.593056 2.491488 0.000000 14 H 1.085241 3.698953 5.555550 0.000000 15 S 2.340348 4.207842 5.701398 2.515834 0.000000 16 O 2.935738 5.017339 6.858573 2.797805 1.428322 17 O 2.894672 4.775581 5.774594 2.878682 1.454304 18 H 2.684348 4.924514 6.009132 2.116805 2.982657 19 H 1.082652 2.452380 4.770117 1.792840 2.802400 16 17 18 19 16 O 0.000000 17 O 2.597656 0.000000 18 H 3.677772 2.209107 0.000000 19 H 3.056155 3.724509 3.713847 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 3.011891 0.275345 -0.586698 2 6 0 2.129108 1.198812 -0.137397 3 6 0 0.883158 0.813523 0.515884 4 6 0 0.583400 -0.608401 0.643029 5 6 0 1.566584 -1.554771 0.121457 6 6 0 2.721215 -1.136361 -0.449559 7 1 0 0.057466 2.800554 0.558485 8 1 0 3.949937 0.559194 -1.058408 9 1 0 2.325377 2.266839 -0.238855 10 6 0 -0.048541 1.762131 0.849689 11 6 0 -0.635162 -1.049229 1.095450 12 1 0 1.338679 -2.614459 0.229135 13 1 0 3.462119 -1.844030 -0.822033 14 1 0 -1.250803 -0.478862 1.783503 15 16 0 -1.983583 -0.169979 -0.603345 16 8 0 -3.257336 -0.639814 -0.159595 17 8 0 -1.449187 1.181870 -0.559448 18 1 0 -0.871239 1.588582 1.533568 19 1 0 -0.891938 -2.100899 1.109344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193461 0.6913230 0.5922683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4522137496 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010922 -0.000509 0.004495 Ang= 1.35 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) = -0.373208806457E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088870 -0.000278618 -0.000045355 2 6 -0.000245404 0.000046477 0.000220164 3 6 0.000785648 -0.000736549 -0.000421559 4 6 0.000617657 0.000228143 -0.000120485 5 6 -0.000217011 0.000048010 0.000169703 6 6 0.000154389 0.000207107 -0.000075528 7 1 0.000116733 0.000169510 0.000177839 8 1 -0.000006936 0.000001828 -0.000006868 9 1 0.000001783 -0.000002771 -0.000003690 10 6 -0.001172049 0.000094123 -0.000590308 11 6 -0.000714692 0.000121328 -0.000228110 12 1 0.000002180 0.000001414 -0.000002776 13 1 -0.000005073 -0.000000742 -0.000002267 14 1 0.000103538 -0.000044578 0.000180482 15 16 0.000024000 -0.000932241 0.000018672 16 8 -0.000061250 -0.000002107 0.000018533 17 8 0.000532973 0.001082719 0.000532455 18 1 -0.000051023 0.000029124 0.000109048 19 1 0.000045667 -0.000032178 0.000070051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172049 RMS 0.000355407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000884176 RMS 0.000219430 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08680 0.00735 0.00868 0.00932 0.01130 Eigenvalues --- 0.01629 0.01930 0.02271 0.02291 0.02492 Eigenvalues --- 0.02565 0.02782 0.03045 0.03272 0.04619 Eigenvalues --- 0.04936 0.06437 0.07216 0.07884 0.08600 Eigenvalues --- 0.10269 0.10774 0.10946 0.11142 0.11246 Eigenvalues --- 0.11511 0.14334 0.14868 0.15071 0.16502 Eigenvalues --- 0.20729 0.24252 0.25836 0.26251 0.26398 Eigenvalues --- 0.26627 0.27406 0.27514 0.28044 0.28079 Eigenvalues --- 0.29903 0.40765 0.41755 0.42654 0.45749 Eigenvalues --- 0.49676 0.62775 0.63482 0.66470 0.70760 Eigenvalues --- 0.90749 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.70628 -0.30774 -0.26093 0.22047 0.17342 R9 A28 R7 R6 D21 1 0.16878 -0.16633 0.14357 -0.13922 0.13688 RFO step: Lambda0=2.320356501D-05 Lambda=-1.70417326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500677 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00018 0.00000 -0.00006 -0.00006 2.55908 R2 2.73600 -0.00014 0.00000 0.00025 0.00025 2.73625 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05538 R4 2.75642 -0.00022 0.00000 0.00002 0.00002 2.75644 R5 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R6 2.75660 -0.00038 0.00000 0.00098 0.00098 2.75758 R7 2.59061 0.00079 0.00000 -0.00038 -0.00038 2.59024 R8 2.76075 -0.00017 0.00000 0.00026 0.00026 2.76101 R9 2.59375 0.00049 0.00000 -0.00117 -0.00117 2.59258 R10 2.55937 0.00016 0.00000 -0.00014 -0.00015 2.55923 R11 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05838 R12 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04786 0.00013 0.00000 0.00019 0.00019 2.04804 R14 3.91140 -0.00077 0.00000 0.00995 0.00995 3.92136 R15 2.04810 0.00010 0.00000 0.00027 0.00027 2.04837 R16 2.05081 0.00003 0.00000 -0.00030 -0.00030 2.05051 R17 2.04592 0.00002 0.00000 -0.00012 -0.00012 2.04580 R18 2.69914 0.00006 0.00000 -0.00076 -0.00076 2.69838 R19 2.74824 0.00088 0.00000 -0.00033 -0.00033 2.74790 A1 2.09739 -0.00003 0.00000 0.00016 0.00016 2.09755 A2 2.12719 0.00001 0.00000 -0.00002 -0.00002 2.12716 A3 2.05860 0.00002 0.00000 -0.00013 -0.00013 2.05847 A4 2.12385 -0.00008 0.00000 -0.00006 -0.00006 2.12379 A5 2.11718 0.00004 0.00000 0.00008 0.00008 2.11726 A6 2.04210 0.00004 0.00000 -0.00001 -0.00002 2.04208 A7 2.06241 0.00013 0.00000 -0.00001 -0.00001 2.06239 A8 2.10228 0.00039 0.00000 0.00069 0.00069 2.10297 A9 2.11020 -0.00052 0.00000 -0.00023 -0.00023 2.10997 A10 2.05108 0.00006 0.00000 -0.00012 -0.00012 2.05096 A11 2.12262 -0.00028 0.00000 -0.00021 -0.00021 2.12240 A12 2.10262 0.00022 0.00000 0.00051 0.00051 2.10313 A13 2.12250 -0.00006 0.00000 -0.00005 -0.00005 2.12245 A14 2.04216 0.00003 0.00000 -0.00005 -0.00005 2.04211 A15 2.11835 0.00003 0.00000 0.00010 0.00010 2.11845 A16 2.10868 -0.00002 0.00000 0.00012 0.00012 2.10880 A17 2.05345 0.00001 0.00000 -0.00013 -0.00013 2.05332 A18 2.12105 0.00001 0.00000 0.00001 0.00001 2.12106 A19 2.13076 0.00013 0.00000 0.00068 0.00067 2.13143 A20 1.67111 -0.00037 0.00000 0.00169 0.00169 1.67280 A21 2.16365 -0.00010 0.00000 0.00052 0.00052 2.16417 A22 1.72327 0.00039 0.00000 0.00450 0.00450 1.72777 A23 1.97932 -0.00004 0.00000 -0.00125 -0.00125 1.97807 A24 1.44146 0.00006 0.00000 -0.00609 -0.00609 1.43537 A25 2.14578 -0.00007 0.00000 0.00076 0.00076 2.14654 A26 2.12560 -0.00003 0.00000 0.00063 0.00063 2.12623 A27 1.94749 0.00002 0.00000 0.00040 0.00039 1.94788 A28 2.24475 -0.00005 0.00000 0.00170 0.00170 2.24645 A29 2.12916 -0.00066 0.00000 -0.00132 -0.00132 2.12784 D1 0.02144 0.00001 0.00000 -0.00095 -0.00095 0.02049 D2 -3.13240 0.00001 0.00000 -0.00034 -0.00034 -3.13274 D3 -3.12233 -0.00001 0.00000 -0.00083 -0.00083 -3.12316 D4 0.00701 0.00000 0.00000 -0.00022 -0.00022 0.00680 D5 0.00492 0.00000 0.00000 -0.00012 -0.00012 0.00480 D6 -3.13771 -0.00001 0.00000 0.00007 0.00007 -3.13764 D7 -3.13458 0.00001 0.00000 -0.00024 -0.00024 -3.13482 D8 0.00597 0.00000 0.00000 -0.00004 -0.00004 0.00593 D9 -0.03110 -0.00001 0.00000 0.00158 0.00158 -0.02953 D10 -3.03582 0.00004 0.00000 -0.00214 -0.00214 -3.03796 D11 3.12224 -0.00002 0.00000 0.00099 0.00099 3.12323 D12 0.11752 0.00003 0.00000 -0.00273 -0.00273 0.11479 D13 0.01511 0.00000 0.00000 -0.00114 -0.00114 0.01398 D14 -3.00135 0.00001 0.00000 -0.00276 -0.00276 -3.00411 D15 3.01918 0.00003 0.00000 0.00268 0.00268 3.02185 D16 0.00272 0.00003 0.00000 0.00105 0.00105 0.00377 D17 0.10712 -0.00005 0.00000 -0.00580 -0.00580 0.10132 D18 1.92365 0.00021 0.00000 0.00095 0.00096 1.92461 D19 -2.87734 0.00003 0.00000 -0.00524 -0.00524 -2.88259 D20 -2.89381 -0.00005 0.00000 -0.00964 -0.00964 -2.90345 D21 -1.07728 0.00021 0.00000 -0.00289 -0.00289 -1.08016 D22 0.40491 0.00002 0.00000 -0.00908 -0.00909 0.39582 D23 0.01003 0.00001 0.00000 0.00013 0.00013 0.01016 D24 3.13186 0.00001 0.00000 0.00031 0.00031 3.13218 D25 3.02799 -0.00004 0.00000 0.00169 0.00169 3.02968 D26 -0.13336 -0.00003 0.00000 0.00187 0.00187 -0.13149 D27 -0.50462 -0.00019 0.00000 0.00711 0.00711 -0.49751 D28 3.04657 0.00007 0.00000 0.00155 0.00155 3.04812 D29 2.76575 -0.00017 0.00000 0.00549 0.00549 2.77124 D30 0.03376 0.00008 0.00000 -0.00008 -0.00008 0.03368 D31 -0.02070 -0.00001 0.00000 0.00052 0.00052 -0.02018 D32 3.12198 0.00000 0.00000 0.00032 0.00032 3.12230 D33 3.14151 -0.00001 0.00000 0.00034 0.00034 -3.14134 D34 0.00100 0.00000 0.00000 0.00013 0.00013 0.00113 D35 1.00289 -0.00019 0.00000 -0.00906 -0.00906 0.99382 D36 -3.12045 -0.00006 0.00000 -0.00692 -0.00691 -3.12737 D37 -1.15410 -0.00012 0.00000 -0.00922 -0.00923 -1.16333 D38 1.80460 0.00001 0.00000 0.01083 0.01083 1.81543 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.025581 0.001800 NO RMS Displacement 0.005015 0.001200 NO Predicted change in Energy= 3.078777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008312 0.320517 -0.578322 2 6 0 2.112081 1.222583 -0.112566 3 6 0 0.871188 0.807146 0.531825 4 6 0 0.592557 -0.621653 0.633333 5 6 0 1.590060 -1.543688 0.095233 6 6 0 2.738374 -1.097733 -0.467428 7 1 0 0.019941 2.782139 0.620894 8 1 0 3.942281 0.626654 -1.044145 9 1 0 2.292859 2.295048 -0.193930 10 6 0 -0.073601 1.735237 0.885126 11 6 0 -0.618276 -1.088172 1.078811 12 1 0 1.377903 -2.608424 0.183466 13 1 0 3.489806 -1.787316 -0.852501 14 1 0 -1.244641 -0.537216 1.772728 15 16 0 -1.979540 -0.195344 -0.615305 16 8 0 -3.245268 -0.701997 -0.190822 17 8 0 -1.472229 1.165219 -0.537873 18 1 0 -0.896901 1.534935 1.561146 19 1 0 -0.859738 -2.143486 1.075426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354208 0.000000 3 C 2.456935 1.458644 0.000000 4 C 2.862108 2.503303 1.459248 0.000000 5 C 2.437289 2.822754 2.496760 1.461065 0.000000 6 C 1.447963 2.429411 2.848412 2.458223 1.354286 7 H 4.053155 2.710578 2.152476 3.451644 4.631887 8 H 1.087662 2.138365 3.456569 3.948779 3.397280 9 H 2.135041 1.090634 2.182137 3.475994 3.913239 10 C 3.693413 2.456707 1.370694 2.462132 3.760724 11 C 4.228786 3.770121 2.471826 1.371935 2.460013 12 H 3.437623 3.911939 3.470480 2.183211 1.089247 13 H 2.179443 3.391920 3.937606 3.458399 2.136958 14 H 4.934648 4.233061 2.797121 2.163480 3.444199 15 S 5.014593 4.359429 3.232266 2.890764 3.881357 16 O 6.348461 5.693094 4.443528 3.926141 4.916367 17 O 4.559650 3.609911 2.600783 2.971191 4.137222 18 H 4.615498 3.457289 2.171479 2.780323 4.220402 19 H 4.875244 4.644723 3.463789 2.149554 2.705928 6 7 8 9 10 6 C 0.000000 7 H 4.860837 0.000000 8 H 2.180712 4.775272 0.000000 9 H 3.432819 2.463200 2.495395 0.000000 10 C 4.214538 1.083777 4.591117 2.660430 0.000000 11 C 3.695679 3.949217 5.314720 4.641202 2.881982 12 H 2.134651 5.576162 4.306831 5.002361 4.633205 13 H 1.090163 5.923747 2.463475 4.304891 5.303357 14 H 4.604008 3.734167 6.016105 4.939977 2.706143 15 S 4.805714 3.793615 5.993959 4.963164 3.100167 16 O 6.003090 4.843519 7.358963 6.297074 4.142130 17 O 4.780700 2.486714 5.464731 3.945973 2.075092 18 H 4.925574 1.811130 5.570476 3.719225 1.083949 19 H 4.052210 5.024164 5.935119 5.590234 3.962161 11 12 13 14 15 11 C 0.000000 12 H 2.664121 0.000000 13 H 4.592940 2.491501 0.000000 14 H 1.085083 3.700459 5.556038 0.000000 15 S 2.349513 4.211107 5.701261 2.521835 0.000000 16 O 2.943159 5.014805 6.853973 2.808058 1.427919 17 O 2.901839 4.783719 5.782581 2.879054 1.454128 18 H 2.681598 4.923430 6.008847 2.111753 2.983775 19 H 1.082592 2.453324 4.770984 1.792898 2.812079 16 17 18 19 16 O 0.000000 17 O 2.598193 0.000000 18 H 3.686202 2.207617 0.000000 19 H 3.061377 3.731676 3.710538 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 3.010617 0.274361 -0.591643 2 6 0 2.129193 1.198587 -0.141334 3 6 0 0.884385 0.814333 0.514747 4 6 0 0.585147 -0.607913 0.645431 5 6 0 1.567309 -1.555030 0.122899 6 6 0 2.720256 -1.137282 -0.451809 7 1 0 0.062487 2.803028 0.566992 8 1 0 3.947498 0.557410 -1.066139 9 1 0 2.325426 2.266449 -0.244516 10 6 0 -0.045566 1.763062 0.852246 11 6 0 -0.630983 -1.047621 1.103569 12 1 0 1.339837 -2.614567 0.232885 13 1 0 3.460268 -1.845358 -0.825258 14 1 0 -1.247001 -0.473848 1.788195 15 16 0 -1.984357 -0.168609 -0.604040 16 8 0 -3.256032 -0.648048 -0.165938 17 8 0 -1.456900 1.185601 -0.555121 18 1 0 -0.869572 1.588354 1.534475 19 1 0 -0.887910 -2.099124 1.121851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129635 0.6907563 0.5919476 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3318785388 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 -0.000314 -0.000150 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) = -0.372762808217E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005792 -0.000032841 -0.000003685 2 6 -0.000026955 -0.000003620 0.000026262 3 6 0.000085702 -0.000052194 -0.000019649 4 6 0.000040940 0.000044239 -0.000047164 5 6 -0.000024424 0.000004667 0.000019301 6 6 0.000019352 0.000023880 -0.000007552 7 1 0.000035005 0.000004993 -0.000003961 8 1 -0.000000065 0.000000421 -0.000000415 9 1 0.000000173 -0.000000651 -0.000000686 10 6 -0.000154082 0.000020800 -0.000082437 11 6 -0.000133022 0.000034214 -0.000044371 12 1 -0.000000786 -0.000000156 -0.000001257 13 1 -0.000000964 0.000000247 -0.000000338 14 1 0.000006504 -0.000010439 -0.000007486 15 16 0.000096615 -0.000116175 0.000049449 16 8 0.000010736 -0.000003037 0.000009584 17 8 0.000034795 0.000065677 0.000117448 18 1 0.000015124 0.000002676 0.000015676 19 1 -0.000010437 0.000017299 -0.000018719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154082 RMS 0.000045920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000404289 RMS 0.000093233 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07280 0.00489 0.00770 0.00903 0.01126 Eigenvalues --- 0.01625 0.01807 0.02242 0.02286 0.02436 Eigenvalues --- 0.02570 0.02767 0.03045 0.03262 0.04620 Eigenvalues --- 0.04923 0.06449 0.07215 0.07851 0.08601 Eigenvalues --- 0.10268 0.10774 0.10946 0.11142 0.11246 Eigenvalues --- 0.11529 0.14334 0.14868 0.15070 0.16502 Eigenvalues --- 0.20730 0.24127 0.25824 0.26251 0.26395 Eigenvalues --- 0.26612 0.27405 0.27513 0.28041 0.28073 Eigenvalues --- 0.29808 0.40763 0.41754 0.42629 0.45741 Eigenvalues --- 0.49681 0.62767 0.63482 0.66477 0.70758 Eigenvalues --- 0.90835 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 A28 1 -0.71867 -0.30844 -0.26329 0.21955 -0.16982 R9 D22 R7 R6 D21 1 0.16517 0.15368 0.14189 -0.13799 0.12517 RFO step: Lambda0=1.933288650D-06 Lambda=-2.65844210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256468 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00003 0.00000 -0.00006 -0.00006 2.55903 R2 2.73625 0.00000 0.00000 0.00005 0.00005 2.73630 R3 2.05538 0.00000 0.00000 0.00002 0.00002 2.05541 R4 2.75644 -0.00004 0.00000 0.00013 0.00013 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75758 -0.00010 0.00000 0.00023 0.00023 2.75781 R7 2.59024 -0.00002 0.00000 -0.00032 -0.00032 2.58992 R8 2.76101 -0.00002 0.00000 0.00002 0.00002 2.76103 R9 2.59258 0.00008 0.00000 -0.00004 -0.00004 2.59254 R10 2.55923 0.00003 0.00000 -0.00003 -0.00003 2.55920 R11 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04804 0.00001 0.00000 0.00000 0.00000 2.04804 R14 3.92136 -0.00020 0.00000 0.00598 0.00598 3.92733 R15 2.04837 0.00000 0.00000 -0.00010 -0.00010 2.04827 R16 2.05051 -0.00001 0.00000 0.00003 0.00003 2.05054 R17 2.04580 -0.00001 0.00000 0.00003 0.00003 2.04583 R18 2.69838 -0.00001 0.00000 -0.00005 -0.00005 2.69832 R19 2.74790 0.00007 0.00000 -0.00032 -0.00032 2.74758 A1 2.09755 0.00000 0.00000 0.00005 0.00005 2.09760 A2 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A3 2.05847 0.00000 0.00000 -0.00004 -0.00004 2.05843 A4 2.12379 -0.00004 0.00000 0.00007 0.00007 2.12386 A5 2.11726 0.00002 0.00000 -0.00002 -0.00002 2.11724 A6 2.04208 0.00002 0.00000 -0.00006 -0.00006 2.04203 A7 2.06239 0.00005 0.00000 -0.00018 -0.00018 2.06222 A8 2.10297 0.00021 0.00000 0.00000 0.00000 2.10297 A9 2.10997 -0.00026 0.00000 0.00029 0.00029 2.11026 A10 2.05096 0.00001 0.00000 0.00007 0.00007 2.05103 A11 2.12240 -0.00010 0.00000 0.00006 0.00006 2.12246 A12 2.10313 0.00008 0.00000 -0.00011 -0.00011 2.10303 A13 2.12245 -0.00002 0.00000 0.00002 0.00002 2.12247 A14 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A15 2.11845 0.00001 0.00000 0.00000 0.00000 2.11845 A16 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A17 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A18 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A19 2.13143 0.00006 0.00000 -0.00038 -0.00038 2.13105 A20 1.67280 -0.00037 0.00000 -0.00006 -0.00005 1.67275 A21 2.16417 -0.00005 0.00000 0.00046 0.00045 2.16463 A22 1.72777 0.00029 0.00000 0.00217 0.00217 1.72994 A23 1.97807 0.00001 0.00000 0.00014 0.00014 1.97822 A24 1.43537 0.00003 0.00000 -0.00357 -0.00357 1.43180 A25 2.14654 0.00000 0.00000 -0.00001 -0.00001 2.14653 A26 2.12623 0.00001 0.00000 0.00011 0.00011 2.12634 A27 1.94788 0.00000 0.00000 0.00007 0.00007 1.94795 A28 2.24645 0.00001 0.00000 0.00049 0.00049 2.24694 A29 2.12784 -0.00040 0.00000 0.00037 0.00037 2.12821 D1 0.02049 0.00002 0.00000 -0.00012 -0.00012 0.02037 D2 -3.13274 0.00001 0.00000 -0.00003 -0.00003 -3.13277 D3 -3.12316 0.00001 0.00000 -0.00012 -0.00012 -3.12328 D4 0.00680 0.00000 0.00000 -0.00003 -0.00003 0.00676 D5 0.00480 0.00001 0.00000 0.00007 0.00007 0.00487 D6 -3.13764 -0.00001 0.00000 0.00004 0.00004 -3.13760 D7 -3.13482 0.00002 0.00000 0.00007 0.00007 -3.13474 D8 0.00593 0.00000 0.00000 0.00004 0.00004 0.00597 D9 -0.02953 -0.00004 0.00000 0.00006 0.00006 -0.02946 D10 -3.03796 0.00002 0.00000 -0.00097 -0.00097 -3.03893 D11 3.12323 -0.00003 0.00000 -0.00002 -0.00002 3.12320 D12 0.11479 0.00004 0.00000 -0.00105 -0.00105 0.11374 D13 0.01398 0.00004 0.00000 0.00004 0.00004 0.01402 D14 -3.00411 0.00008 0.00000 -0.00017 -0.00017 -3.00428 D15 3.02185 0.00001 0.00000 0.00105 0.00105 3.02290 D16 0.00377 0.00005 0.00000 0.00084 0.00084 0.00461 D17 0.10132 0.00008 0.00000 0.00019 0.00019 0.10151 D18 1.92461 0.00020 0.00000 0.00268 0.00268 1.92728 D19 -2.88259 -0.00002 0.00000 -0.00165 -0.00165 -2.88424 D20 -2.90345 0.00012 0.00000 -0.00084 -0.00084 -2.90429 D21 -1.08016 0.00024 0.00000 0.00165 0.00165 -1.07851 D22 0.39582 0.00003 0.00000 -0.00267 -0.00267 0.39315 D23 0.01016 -0.00001 0.00000 -0.00009 -0.00009 0.01008 D24 3.13218 0.00001 0.00000 0.00003 0.00003 3.13220 D25 3.02968 -0.00006 0.00000 0.00013 0.00013 3.02981 D26 -0.13149 -0.00005 0.00000 0.00024 0.00024 -0.13125 D27 -0.49751 -0.00002 0.00000 0.00109 0.00109 -0.49642 D28 3.04812 -0.00004 0.00000 0.00055 0.00055 3.04866 D29 2.77124 0.00002 0.00000 0.00086 0.00086 2.77210 D30 0.03368 0.00000 0.00000 0.00032 0.00032 0.03400 D31 -0.02018 -0.00002 0.00000 0.00003 0.00003 -0.02014 D32 3.12230 0.00000 0.00000 0.00007 0.00007 3.12236 D33 -3.14134 -0.00003 0.00000 -0.00008 -0.00008 -3.14142 D34 0.00113 -0.00001 0.00000 -0.00005 -0.00005 0.00109 D35 0.99382 -0.00008 0.00000 -0.00670 -0.00670 0.98712 D36 -3.12737 -0.00005 0.00000 -0.00661 -0.00661 -3.13397 D37 -1.16333 -0.00006 0.00000 -0.00705 -0.00705 -1.17039 D38 1.81543 -0.00003 0.00000 0.00714 0.00714 1.82258 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.014475 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-3.626047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008203 0.320215 -0.578644 2 6 0 2.112597 1.222710 -0.112604 3 6 0 0.871485 0.807980 0.531980 4 6 0 0.592181 -0.620822 0.633325 5 6 0 1.589146 -1.543325 0.095008 6 6 0 2.737579 -1.097935 -0.467819 7 1 0 0.022786 2.783578 0.622914 8 1 0 3.942228 0.625896 -1.044682 9 1 0 2.293966 2.295087 -0.193915 10 6 0 -0.072034 1.736635 0.886535 11 6 0 -0.618688 -1.086916 1.079083 12 1 0 1.376416 -2.607967 0.183135 13 1 0 3.488586 -1.787858 -0.853114 14 1 0 -1.245056 -0.535372 1.772558 15 16 0 -1.978264 -0.197199 -0.615679 16 8 0 -3.243080 -0.709657 -0.195559 17 8 0 -1.476156 1.164922 -0.534991 18 1 0 -0.896207 1.536636 1.561499 19 1 0 -0.860518 -2.142161 1.076070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354179 0.000000 3 C 2.457023 1.458715 0.000000 4 C 2.862094 2.503335 1.459368 0.000000 5 C 2.437276 2.822774 2.496921 1.461073 0.000000 6 C 1.447988 2.429439 2.848582 2.458229 1.354270 7 H 4.052728 2.710093 2.152103 3.451703 4.631874 8 H 1.087674 2.138342 3.456657 3.948775 3.397265 9 H 2.135010 1.090641 2.182169 3.476050 3.913266 10 C 3.693352 2.456625 1.370524 2.462295 3.760873 11 C 4.228760 3.770200 2.471956 1.371914 2.459927 12 H 3.437628 3.911970 3.470639 2.183218 1.089258 13 H 2.179466 3.391935 3.937775 3.458415 2.136961 14 H 4.934611 4.233027 2.797029 2.163467 3.444247 15 S 5.013376 4.359400 3.232425 2.889058 3.878601 16 O 6.347120 5.694225 4.445467 3.924814 4.912213 17 O 4.563431 3.613986 2.603315 2.971845 4.138547 18 H 4.615658 3.457466 2.171539 2.780545 4.220632 19 H 4.875282 4.644859 3.463986 2.149612 2.705908 6 7 8 9 10 6 C 0.000000 7 H 4.860652 0.000000 8 H 2.180720 4.774777 0.000000 9 H 3.432843 2.462537 2.495350 0.000000 10 C 4.214616 1.083779 4.591039 2.660299 0.000000 11 C 3.695614 3.949722 5.314702 4.641338 2.882420 12 H 2.134644 5.576242 4.306831 5.002399 4.633394 13 H 1.090163 5.923550 2.463472 4.304892 5.303436 14 H 4.604036 3.734238 6.016086 4.939958 2.706110 15 S 4.803370 3.797808 5.992808 4.964002 3.103236 16 O 5.999431 4.851646 7.357538 6.299791 4.148591 17 O 4.783367 2.491509 5.468932 3.950623 2.078256 18 H 4.925799 1.811175 5.570644 3.719399 1.083899 19 H 4.052198 5.024787 5.935157 5.590420 3.962662 11 12 13 14 15 11 C 0.000000 12 H 2.663974 0.000000 13 H 4.592864 2.491516 0.000000 14 H 1.085101 3.700544 5.556099 0.000000 15 S 2.347821 4.207586 5.698510 2.521038 0.000000 16 O 2.941848 5.008665 6.849104 2.809975 1.427892 17 O 2.900217 4.784094 5.785220 2.875619 1.453959 18 H 2.681933 4.923660 6.009078 2.111743 2.986157 19 H 1.082605 2.453198 4.770952 1.792968 2.809671 16 17 18 19 16 O 0.000000 17 O 2.598323 0.000000 18 H 3.693359 2.206758 0.000000 19 H 3.057076 3.729789 3.710858 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 3.010577 0.270382 -0.593164 2 6 0 2.130903 1.196851 -0.144131 3 6 0 0.885657 0.815917 0.513212 4 6 0 0.584254 -0.605747 0.646569 5 6 0 1.564708 -1.555391 0.125396 6 6 0 2.718054 -1.140565 -0.450590 7 1 0 0.068474 2.806197 0.563678 8 1 0 3.947678 0.551045 -1.068669 9 1 0 2.328843 2.264202 -0.249378 10 6 0 -0.041898 1.766868 0.850366 11 6 0 -0.632250 -1.042830 1.106160 12 1 0 1.335556 -2.614367 0.237386 13 1 0 3.456772 -1.850495 -0.823084 14 1 0 -1.247456 -0.466493 1.789388 15 16 0 -1.983513 -0.168819 -0.603359 16 8 0 -3.254776 -0.651955 -0.168220 17 8 0 -1.459755 1.186627 -0.553966 18 1 0 -0.866775 1.594658 1.532098 19 1 0 -0.890665 -2.093936 1.126919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111165 0.6909615 0.5919809 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3180686281 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000918 -0.000054 0.000270 Ang= 0.11 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) = -0.372762245246E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001331 0.000010911 0.000000573 2 6 0.000006213 -0.000000338 -0.000010234 3 6 0.000001489 0.000012609 0.000042737 4 6 -0.000024072 -0.000012510 0.000010395 5 6 0.000009194 -0.000002740 -0.000004615 6 6 -0.000007634 -0.000007986 0.000001271 7 1 -0.000015990 0.000002084 -0.000005715 8 1 0.000000370 0.000000062 0.000001536 9 1 0.000000948 -0.000000087 0.000001216 10 6 -0.000004625 -0.000018809 -0.000037373 11 6 0.000037264 -0.000002832 0.000011345 12 1 0.000001265 0.000000047 0.000001789 13 1 0.000000259 -0.000000268 0.000000687 14 1 0.000006822 -0.000003797 0.000015438 15 16 -0.000045402 0.000036582 -0.000055648 16 8 0.000003256 -0.000000294 0.000011753 17 8 0.000014627 -0.000002623 -0.000007415 18 1 0.000014075 -0.000003789 0.000019874 19 1 0.000003274 -0.000006222 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055648 RMS 0.000016122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168360 RMS 0.000035900 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08341 0.00585 0.00775 0.00902 0.01126 Eigenvalues --- 0.01645 0.01909 0.02265 0.02285 0.02466 Eigenvalues --- 0.02611 0.02781 0.03045 0.03281 0.04616 Eigenvalues --- 0.04942 0.06450 0.07216 0.07893 0.08610 Eigenvalues --- 0.10270 0.10776 0.10946 0.11145 0.11246 Eigenvalues --- 0.11613 0.14335 0.14868 0.15070 0.16502 Eigenvalues --- 0.20740 0.24336 0.25841 0.26251 0.26397 Eigenvalues --- 0.26629 0.27408 0.27514 0.28047 0.28084 Eigenvalues --- 0.29842 0.40765 0.41760 0.42653 0.45750 Eigenvalues --- 0.49696 0.62839 0.63482 0.66490 0.70770 Eigenvalues --- 0.91234 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 R9 1 0.72892 0.29183 0.24857 -0.22097 -0.16614 A28 D22 R7 R6 D19 1 0.16440 -0.16293 -0.14361 0.13891 -0.13023 RFO step: Lambda0=1.419028303D-07 Lambda=-4.73192773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075407 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 -0.00001 0.00000 -0.00001 -0.00001 2.55902 R2 2.73630 0.00000 0.00000 0.00002 0.00002 2.73632 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 0.00003 0.00000 0.00002 0.00002 2.75783 R7 2.58992 0.00001 0.00000 0.00003 0.00003 2.58995 R8 2.76103 0.00001 0.00000 0.00006 0.00006 2.76109 R9 2.59254 -0.00003 0.00000 -0.00012 -0.00012 2.59242 R10 2.55920 -0.00001 0.00000 -0.00002 -0.00002 2.55917 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R14 3.92733 0.00004 0.00000 -0.00163 -0.00163 3.92571 R15 2.04827 0.00000 0.00000 0.00003 0.00003 2.04830 R16 2.05054 0.00000 0.00000 -0.00005 -0.00005 2.05049 R17 2.04583 0.00001 0.00000 -0.00002 -0.00002 2.04581 R18 2.69832 0.00000 0.00000 -0.00004 -0.00004 2.69829 R19 2.74758 -0.00002 0.00000 -0.00004 -0.00004 2.74755 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A5 2.11724 -0.00001 0.00000 0.00000 0.00000 2.11724 A6 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A7 2.06222 -0.00001 0.00000 0.00003 0.00003 2.06225 A8 2.10297 -0.00006 0.00000 0.00002 0.00002 2.10299 A9 2.11026 0.00008 0.00000 -0.00012 -0.00012 2.11014 A10 2.05103 -0.00001 0.00000 -0.00005 -0.00005 2.05097 A11 2.12246 0.00004 0.00000 0.00006 0.00006 2.12253 A12 2.10303 -0.00003 0.00000 -0.00001 -0.00001 2.10302 A13 2.12247 0.00001 0.00000 0.00002 0.00002 2.12249 A14 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13105 -0.00001 0.00000 0.00015 0.00015 2.13120 A20 1.67275 0.00015 0.00000 0.00029 0.00029 1.67304 A21 2.16463 0.00000 0.00000 -0.00024 -0.00024 2.16438 A22 1.72994 -0.00013 0.00000 -0.00097 -0.00097 1.72898 A23 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A24 1.43180 0.00000 0.00000 0.00123 0.00123 1.43303 A25 2.14653 0.00000 0.00000 0.00010 0.00010 2.14663 A26 2.12634 -0.00001 0.00000 0.00002 0.00002 2.12636 A27 1.94795 0.00000 0.00000 0.00001 0.00001 1.94796 A28 2.24694 -0.00001 0.00000 -0.00001 -0.00001 2.24693 A29 2.12821 0.00017 0.00000 0.00004 0.00004 2.12825 D1 0.02037 -0.00001 0.00000 0.00007 0.00007 0.02044 D2 -3.13277 0.00000 0.00000 -0.00002 -0.00002 -3.13279 D3 -3.12328 0.00000 0.00000 0.00010 0.00010 -3.12318 D4 0.00676 0.00000 0.00000 0.00001 0.00001 0.00678 D5 0.00487 -0.00001 0.00000 -0.00003 -0.00003 0.00484 D6 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13474 -0.00001 0.00000 -0.00007 -0.00007 -3.13481 D8 0.00597 0.00000 0.00000 -0.00003 -0.00003 0.00594 D9 -0.02946 0.00001 0.00000 -0.00008 -0.00008 -0.02954 D10 -3.03893 0.00000 0.00000 0.00044 0.00044 -3.03848 D11 3.12320 0.00001 0.00000 0.00001 0.00001 3.12321 D12 0.11374 -0.00001 0.00000 0.00053 0.00053 0.11427 D13 0.01402 -0.00001 0.00000 0.00005 0.00005 0.01407 D14 -3.00428 -0.00003 0.00000 0.00002 0.00002 -3.00426 D15 3.02290 -0.00001 0.00000 -0.00046 -0.00046 3.02244 D16 0.00461 -0.00002 0.00000 -0.00049 -0.00049 0.00412 D17 0.10151 -0.00004 0.00000 0.00003 0.00003 0.10153 D18 1.92728 -0.00009 0.00000 -0.00091 -0.00091 1.92638 D19 -2.88424 0.00002 0.00000 0.00076 0.00076 -2.88348 D20 -2.90429 -0.00005 0.00000 0.00055 0.00055 -2.90374 D21 -1.07851 -0.00010 0.00000 -0.00039 -0.00039 -1.07890 D22 0.39315 0.00001 0.00000 0.00128 0.00128 0.39443 D23 0.01008 0.00000 0.00000 -0.00002 -0.00002 0.01006 D24 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13211 D25 3.02981 0.00003 0.00000 0.00001 0.00001 3.02983 D26 -0.13125 0.00002 0.00000 -0.00006 -0.00006 -0.13130 D27 -0.49642 0.00000 0.00000 0.00005 0.00005 -0.49637 D28 3.04866 0.00001 0.00000 -0.00038 -0.00038 3.04829 D29 2.77210 -0.00002 0.00000 0.00003 0.00003 2.77213 D30 0.03400 -0.00001 0.00000 -0.00040 -0.00040 0.03359 D31 -0.02014 0.00001 0.00000 0.00001 0.00001 -0.02013 D32 3.12236 0.00000 0.00000 -0.00003 -0.00003 3.12233 D33 -3.14142 0.00001 0.00000 0.00008 0.00008 -3.14134 D34 0.00109 0.00000 0.00000 0.00004 0.00004 0.00113 D35 0.98712 0.00000 0.00000 0.00160 0.00160 0.98872 D36 -3.13397 0.00000 0.00000 0.00160 0.00160 -3.13237 D37 -1.17039 0.00002 0.00000 0.00184 0.00183 -1.16855 D38 1.82258 -0.00003 0.00000 -0.00238 -0.00238 1.82019 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003997 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-1.656442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008229 0.320297 -0.578573 2 6 0 2.112474 1.222662 -0.112584 3 6 0 0.871448 0.807762 0.532043 4 6 0 0.592303 -0.621080 0.633428 5 6 0 1.589445 -1.543447 0.095117 6 6 0 2.737801 -1.097901 -0.467715 7 1 0 0.021810 2.783113 0.622077 8 1 0 3.942236 0.626093 -1.044560 9 1 0 2.293687 2.295063 -0.193892 10 6 0 -0.072482 1.736217 0.886094 11 6 0 -0.618424 -1.087358 1.079184 12 1 0 1.376903 -2.608115 0.183336 13 1 0 3.488927 -1.787717 -0.852964 14 1 0 -1.244956 -0.535994 1.772609 15 16 0 -1.978868 -0.196361 -0.615937 16 8 0 -3.243668 -0.707542 -0.194282 17 8 0 -1.475278 1.165222 -0.535770 18 1 0 -0.896195 1.536131 1.561620 19 1 0 -0.860223 -2.142597 1.075867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862138 2.503365 1.459380 0.000000 5 C 2.437282 2.822775 2.496919 1.461107 0.000000 6 C 1.448000 2.429438 2.848568 2.458259 1.354257 7 H 4.052865 2.710278 2.152209 3.451683 4.631877 8 H 1.087669 2.138341 3.456648 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476070 3.913265 10 C 3.693354 2.456650 1.370542 2.462241 3.760830 11 C 4.228742 3.770186 2.471954 1.371850 2.459897 12 H 3.437634 3.911968 3.470633 2.183229 1.089255 13 H 2.179468 3.391927 3.937759 3.458444 2.136950 14 H 4.934661 4.233103 2.797115 2.163445 3.444238 15 S 5.013927 4.359595 3.232711 2.890020 3.879832 16 O 6.347468 5.693911 4.444983 3.925207 4.913397 17 O 4.562627 3.613080 2.602907 2.972001 4.138531 18 H 4.615539 3.457356 2.171431 2.780418 4.220526 19 H 4.875237 4.644816 3.463964 2.149558 2.705869 6 7 8 9 10 6 C 0.000000 7 H 4.860712 0.000000 8 H 2.180727 4.774950 0.000000 9 H 3.432845 2.462808 2.495358 0.000000 10 C 4.214584 1.083783 4.591052 2.660345 0.000000 11 C 3.695572 3.949606 5.314679 4.641324 2.882345 12 H 2.134633 5.576209 4.306828 5.002395 4.633337 13 H 1.090162 5.923607 2.463468 4.304889 5.303401 14 H 4.604036 3.734286 6.016133 4.940042 2.706205 15 S 4.804343 3.796400 5.993298 4.963874 3.102460 16 O 6.000426 4.849171 7.357905 6.299043 4.146756 17 O 4.782927 2.489870 5.467996 3.949496 2.077395 18 H 4.925673 1.811198 5.570525 3.719294 1.083915 19 H 4.052137 5.024592 5.935105 5.590373 3.962543 11 12 13 14 15 11 C 0.000000 12 H 2.663940 0.000000 13 H 4.592823 2.491509 0.000000 14 H 1.085073 3.700490 5.556086 0.000000 15 S 2.349068 4.209108 5.699594 2.521732 0.000000 16 O 2.942428 5.010434 6.850436 2.809437 1.427872 17 O 2.901102 4.784362 5.784789 2.876769 1.453939 18 H 2.681901 4.923557 6.008949 2.111836 2.985878 19 H 1.082593 2.453171 4.770894 1.792943 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 3.691597 2.207251 0.000000 19 H 3.058345 3.730595 3.710835 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 3.010576 0.271672 -0.592861 2 6 0 2.130405 1.197412 -0.143315 3 6 0 0.885367 0.815446 0.513810 4 6 0 0.584636 -0.606452 0.646313 5 6 0 1.565626 -1.555281 0.124571 6 6 0 2.718758 -1.139520 -0.451140 7 1 0 0.066514 2.805144 0.564608 8 1 0 3.947569 0.553089 -1.068122 9 1 0 2.327804 2.264928 -0.247891 10 6 0 -0.042956 1.765645 0.851039 11 6 0 -0.631578 -1.044450 1.105607 12 1 0 1.337044 -2.614438 0.235988 13 1 0 3.457862 -1.848843 -0.824018 14 1 0 -1.247176 -0.468941 1.789138 15 16 0 -1.983974 -0.168579 -0.603777 16 8 0 -3.255029 -0.651139 -0.167459 17 8 0 -1.459237 1.186455 -0.554043 18 1 0 -0.867324 1.592627 1.533209 19 1 0 -0.889583 -2.095663 1.125400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114060 0.6908476 0.5919381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161847313 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 -0.000002 -0.000097 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) = -0.372778274067E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000838 -0.000003601 -0.000000560 2 6 -0.000003196 0.000001476 0.000002450 3 6 0.000006387 -0.000010185 -0.000002422 4 6 0.000008336 0.000003468 -0.000003274 5 6 -0.000002741 0.000000548 0.000001904 6 6 0.000002199 0.000002625 -0.000000924 7 1 0.000000361 -0.000000102 0.000000935 8 1 -0.000000018 0.000000001 -0.000000118 9 1 -0.000000007 -0.000000022 -0.000000003 10 6 -0.000011876 0.000004233 -0.000007854 11 6 -0.000011443 0.000001887 -0.000002105 12 1 -0.000000056 -0.000000020 -0.000000162 13 1 -0.000000056 0.000000037 -0.000000058 14 1 0.000000313 -0.000000182 -0.000000190 15 16 0.000003741 -0.000012602 0.000002661 16 8 0.000000402 -0.000000561 0.000001334 17 8 0.000006688 0.000012978 0.000007452 18 1 0.000000654 -0.000000607 0.000001508 19 1 -0.000000526 0.000000629 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012978 RMS 0.000004422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027021 RMS 0.000005695 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08347 0.00570 0.00772 0.00901 0.01125 Eigenvalues --- 0.01643 0.01917 0.02264 0.02285 0.02464 Eigenvalues --- 0.02631 0.02785 0.03045 0.03282 0.04606 Eigenvalues --- 0.04941 0.06451 0.07216 0.07910 0.08583 Eigenvalues --- 0.10272 0.10776 0.10946 0.11145 0.11246 Eigenvalues --- 0.11602 0.14336 0.14868 0.15071 0.16501 Eigenvalues --- 0.20735 0.24392 0.25848 0.26251 0.26398 Eigenvalues --- 0.26637 0.27409 0.27513 0.28048 0.28088 Eigenvalues --- 0.29862 0.40765 0.41760 0.42663 0.45755 Eigenvalues --- 0.49696 0.62859 0.63482 0.66497 0.70775 Eigenvalues --- 0.91392 Eigenvectors required to have negative eigenvalues: R14 D27 D29 R19 D22 1 -0.73809 -0.28058 -0.23914 0.21968 0.17029 R9 A28 R7 R6 D19 1 0.16322 -0.16264 0.14290 -0.13724 0.13262 RFO step: Lambda0=8.970405772D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009475 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73632 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59242 0.00001 0.00000 -0.00001 -0.00001 2.59241 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R14 3.92571 -0.00002 0.00000 0.00025 0.00025 3.92595 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11014 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00001 0.00001 2.10302 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13120 0.00001 0.00000 0.00001 0.00001 2.13121 A20 1.67304 -0.00002 0.00000 0.00002 0.00002 1.67306 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72898 0.00001 0.00000 0.00004 0.00004 1.72901 A23 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43303 0.00000 0.00000 -0.00012 -0.00012 1.43291 A25 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A26 2.12636 0.00000 0.00000 0.00001 0.00001 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24693 0.00000 0.00000 0.00003 0.00003 2.24696 A29 2.12825 -0.00003 0.00000 -0.00001 -0.00001 2.12824 D1 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D2 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12318 D4 0.00678 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D8 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D9 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D10 -3.03848 0.00000 0.00000 -0.00004 -0.00004 -3.03852 D11 3.12321 0.00000 0.00000 0.00000 0.00000 3.12321 D12 0.11427 0.00000 0.00000 -0.00004 -0.00004 0.11423 D13 0.01407 0.00000 0.00000 0.00001 0.00001 0.01407 D14 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D15 3.02244 0.00000 0.00000 0.00005 0.00005 3.02249 D16 0.00412 0.00000 0.00000 0.00003 0.00003 0.00415 D17 0.10153 0.00000 0.00000 -0.00001 -0.00001 0.10153 D18 1.92638 0.00001 0.00000 0.00006 0.00006 1.92643 D19 -2.88348 0.00000 0.00000 -0.00007 -0.00007 -2.88356 D20 -2.90374 0.00001 0.00000 -0.00004 -0.00004 -2.90378 D21 -1.07890 0.00001 0.00000 0.00002 0.00002 -1.07888 D22 0.39443 0.00000 0.00000 -0.00011 -0.00011 0.39432 D23 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01005 D24 3.13211 0.00000 0.00000 -0.00001 -0.00001 3.13211 D25 3.02983 0.00000 0.00000 0.00000 0.00000 3.02982 D26 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13130 D27 -0.49637 0.00000 0.00000 0.00010 0.00010 -0.49626 D28 3.04829 0.00000 0.00000 0.00001 0.00001 3.04829 D29 2.77213 0.00000 0.00000 0.00009 0.00009 2.77222 D30 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03359 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98872 -0.00001 0.00000 -0.00027 -0.00027 0.98845 D36 -3.13237 0.00000 0.00000 -0.00024 -0.00024 -3.13261 D37 -1.16855 0.00000 0.00000 -0.00026 -0.00026 -1.16881 D38 1.82019 0.00000 0.00000 0.00023 0.00023 1.82042 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy= 9.841772D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9024 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6118 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1087 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8579 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0101 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.063 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3441 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1063 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9928 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.8317 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6101 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7398 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4959 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2772 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7709 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6114 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6925 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0923 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.947 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5473 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.806 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1312 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1732 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.236 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8174 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.3732 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2115 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.372 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -61.8162 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5992 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5762 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4568 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5962 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5232 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4397 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6541 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8311 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9248 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8964 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9853 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0647 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 56.6495 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) -179.4718 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) -66.9531 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 104.2894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008229 0.320297 -0.578573 2 6 0 2.112474 1.222662 -0.112584 3 6 0 0.871448 0.807762 0.532043 4 6 0 0.592303 -0.621080 0.633428 5 6 0 1.589445 -1.543447 0.095117 6 6 0 2.737801 -1.097901 -0.467715 7 1 0 0.021810 2.783113 0.622077 8 1 0 3.942236 0.626093 -1.044560 9 1 0 2.293687 2.295063 -0.193892 10 6 0 -0.072482 1.736217 0.886094 11 6 0 -0.618424 -1.087358 1.079184 12 1 0 1.376903 -2.608115 0.183336 13 1 0 3.488927 -1.787717 -0.852964 14 1 0 -1.244956 -0.535994 1.772609 15 16 0 -1.978868 -0.196361 -0.615937 16 8 0 -3.243668 -0.707542 -0.194282 17 8 0 -1.475278 1.165222 -0.535770 18 1 0 -0.896195 1.536131 1.561620 19 1 0 -0.860223 -2.142597 1.075867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862138 2.503365 1.459380 0.000000 5 C 2.437282 2.822775 2.496919 1.461107 0.000000 6 C 1.448000 2.429438 2.848568 2.458259 1.354257 7 H 4.052865 2.710278 2.152209 3.451683 4.631877 8 H 1.087669 2.138341 3.456648 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476070 3.913265 10 C 3.693354 2.456650 1.370542 2.462241 3.760830 11 C 4.228742 3.770186 2.471954 1.371850 2.459897 12 H 3.437634 3.911968 3.470633 2.183229 1.089255 13 H 2.179468 3.391927 3.937759 3.458444 2.136950 14 H 4.934661 4.233103 2.797115 2.163445 3.444238 15 S 5.013927 4.359595 3.232711 2.890020 3.879832 16 O 6.347468 5.693911 4.444983 3.925207 4.913397 17 O 4.562627 3.613080 2.602907 2.972001 4.138531 18 H 4.615539 3.457356 2.171431 2.780418 4.220526 19 H 4.875237 4.644816 3.463964 2.149558 2.705869 6 7 8 9 10 6 C 0.000000 7 H 4.860712 0.000000 8 H 2.180727 4.774950 0.000000 9 H 3.432845 2.462808 2.495358 0.000000 10 C 4.214584 1.083783 4.591052 2.660345 0.000000 11 C 3.695572 3.949606 5.314679 4.641324 2.882345 12 H 2.134633 5.576209 4.306828 5.002395 4.633337 13 H 1.090162 5.923607 2.463468 4.304889 5.303401 14 H 4.604036 3.734286 6.016133 4.940042 2.706205 15 S 4.804343 3.796400 5.993298 4.963874 3.102460 16 O 6.000426 4.849171 7.357905 6.299043 4.146756 17 O 4.782927 2.489870 5.467996 3.949496 2.077395 18 H 4.925673 1.811198 5.570525 3.719294 1.083915 19 H 4.052137 5.024592 5.935105 5.590373 3.962543 11 12 13 14 15 11 C 0.000000 12 H 2.663940 0.000000 13 H 4.592823 2.491509 0.000000 14 H 1.085073 3.700490 5.556086 0.000000 15 S 2.349068 4.209108 5.699594 2.521732 0.000000 16 O 2.942428 5.010434 6.850436 2.809437 1.427872 17 O 2.901102 4.784362 5.784789 2.876769 1.453939 18 H 2.681901 4.923557 6.008949 2.111836 2.985878 19 H 1.082593 2.453171 4.770894 1.792943 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 3.691597 2.207251 0.000000 19 H 3.058345 3.730595 3.710835 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 3.010576 0.271672 -0.592861 2 6 0 2.130405 1.197412 -0.143315 3 6 0 0.885367 0.815446 0.513810 4 6 0 0.584636 -0.606452 0.646313 5 6 0 1.565626 -1.555281 0.124571 6 6 0 2.718758 -1.139520 -0.451140 7 1 0 0.066514 2.805144 0.564608 8 1 0 3.947569 0.553089 -1.068122 9 1 0 2.327804 2.264928 -0.247891 10 6 0 -0.042956 1.765645 0.851039 11 6 0 -0.631578 -1.044450 1.105607 12 1 0 1.337044 -2.614438 0.235988 13 1 0 3.457862 -1.848843 -0.824018 14 1 0 -1.247176 -0.468941 1.789138 15 16 0 -1.983974 -0.168579 -0.603777 16 8 0 -3.255029 -0.651139 -0.167459 17 8 0 -1.459237 1.186455 -0.554043 18 1 0 -0.867324 1.592627 1.533209 19 1 0 -0.889583 -2.095663 1.125400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114060 0.6908476 0.5919381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28448 -0.16341 0.35598 0.19455 2 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14638 0.12574 0.39193 6 1PX -0.00714 -0.03505 -0.00819 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01687 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38665 -0.09381 -0.29622 0.27742 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05882 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10603 -0.27090 -0.31983 14 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 17 5 C 1S 0.02044 0.31352 -0.15231 0.15302 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 19 1PY 0.00878 0.11234 -0.04612 0.01501 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29040 -0.16791 0.37551 -0.14888 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06403 -0.03371 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00852 -0.04709 25 7 H 1S 0.00919 0.06776 0.00091 -0.12346 0.14048 26 8 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07828 27 9 H 1S 0.00348 0.09744 -0.04402 0.02714 0.18068 28 10 C 1S 0.03904 0.20251 0.00421 -0.35199 0.29781 29 1PX -0.00705 0.05692 -0.03670 -0.04906 0.08985 30 1PY -0.02376 -0.08027 0.00042 0.08843 -0.01650 31 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03658 32 11 C 1S 0.09247 0.17710 -0.02937 -0.29950 -0.30796 33 1PX -0.01508 0.09345 -0.01914 -0.07318 -0.10422 34 1PY 0.02791 0.04498 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09489 39 15 S 1S 0.62413 -0.03483 0.04119 0.03670 -0.00784 40 1PX -0.15321 0.15560 0.28716 -0.00746 -0.03910 41 1PY 0.12471 0.09538 0.32009 0.08975 0.01915 42 1PZ 0.11731 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24 1PZ 0.94545 25 7 H 1S 0.85224 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13750 29 1PX 0.96649 30 1PY 1.06761 31 1PZ 0.91753 32 11 C 1S 1.12853 33 1PX 1.08293 34 1PY 1.17445 35 1PZ 1.15756 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82142 39 15 S 1S 1.88047 40 1PX 0.80202 41 1PY 0.82767 42 1PZ 0.81834 43 1D 0 0.07275 44 1D+1 0.05375 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20281 48 16 O 1S 1.87490 49 1PX 1.49495 50 1PY 1.62551 51 1PZ 1.63782 52 17 O 1S 1.88482 53 1PX 1.62244 54 1PY 1.50556 55 1PZ 1.62597 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795482 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259797 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055101 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801854 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633182 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638794 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.221144 2 C -0.069772 3 C -0.142565 4 C 0.204518 5 C -0.259797 6 C -0.055101 7 H 0.147763 8 H 0.154486 9 H 0.143321 10 C -0.089130 11 C -0.543470 12 H 0.160586 13 H 0.141272 14 H 0.178582 15 S 1.198146 16 O -0.633182 17 O -0.638794 18 H 0.147590 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066658 2 C 0.073549 3 C -0.142565 4 C 0.204518 5 C -0.099211 6 C 0.086171 10 C 0.206223 11 C -0.188197 15 S 1.198146 16 O -0.633182 17 O -0.638794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5583 Z= -0.3803 Tot= 2.9001 N-N= 3.373161847313D+02 E-N=-6.031491546032D+02 KE=-3.430472811647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903631 2 O -1.101675 -1.079835 3 O -1.080564 -0.893076 4 O -1.018449 -1.014050 5 O -0.992432 -1.003333 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777238 9 O -0.747679 -0.660441 10 O -0.716777 -0.679383 11 O -0.636857 -0.621373 12 O -0.613533 -0.578995 13 O -0.593756 -0.609626 14 O -0.561414 -0.453689 15 O -0.544898 -0.420798 16 O -0.540173 -0.425715 17 O -0.531517 -0.525535 18 O -0.518625 -0.427111 19 O -0.513119 -0.530804 20 O -0.496814 -0.469512 21 O -0.481654 -0.445770 22 O -0.457806 -0.442639 23 O -0.443673 -0.332512 24 O -0.436214 -0.436622 25 O -0.427617 -0.277550 26 O -0.401411 -0.384026 27 O -0.380387 -0.366194 28 O -0.343875 -0.288712 29 O -0.312834 -0.335549 30 V -0.038820 -0.289050 31 V -0.013123 -0.177993 32 V 0.022819 -0.163594 33 V 0.030636 -0.238938 34 V 0.040734 -0.195670 35 V 0.088663 -0.205848 36 V 0.100917 -0.068910 37 V 0.138644 -0.214489 38 V 0.140115 -0.210251 39 V 0.156067 -0.225793 40 V 0.165492 -0.197083 41 V 0.179586 -0.216217 42 V 0.185504 -0.207820 43 V 0.189863 -0.214366 44 V 0.203149 -0.217394 45 V 0.205690 -0.239004 46 V 0.209842 -0.244594 47 V 0.210875 -0.255875 48 V 0.212361 -0.238426 49 V 0.219696 -0.221969 50 V 0.221230 -0.212582 51 V 0.222687 -0.224490 52 V 0.234457 -0.256054 53 V 0.279214 -0.063813 54 V 0.288615 -0.119637 55 V 0.294510 -0.095717 56 V 0.299854 -0.102748 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472811647D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,3.0082288974, 0.3202965187,-0.5785728161|C,2.1124737768,1.222662308,-0.1125837375|C, 0.8714480897,0.8077616681,0.5320431595|C,0.5923027992,-0.6210800045,0. 6334277599|C,1.5894451657,-1.5434469421,0.0951167662|C,2.737800928,-1. 0979011052,-0.4677150296|H,0.0218104475,2.7831125827,0.6220769382|H,3. 9422357769,0.6260931359,-1.0445599424|H,2.2936872235,2.2950633897,-0.1 938924903|C,-0.0724822959,1.736217085,0.886093847|C,-0.6184236058,-1.0 873576645,1.0791842948|H,1.3769026609,-2.6081152891,0.1833357885|H,3.4 889267099,-1.78771679,-0.8529642351|H,-1.2449562874,-0.535993809,1.772 6094624|S,-1.9788679562,-0.1963610224,-0.6159368172|O,-3.243667939,-0. 7075420987,-0.1942816241|O,-1.4752779282,1.165222295,-0.535770496|H,-0 .896194628,1.5361310775,1.5616202682|H,-0.8602228351,-2.1425973351,1.0 758669034||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=2.696 e-009|RMSF=4.422e-006|Dipole=1.1065223,0.2398063,-0.1411284|PG=C01 [X( C8H8O2S1)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:12:08 2017. 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0082288974,0.3202965187,-0.5785728161 C,0,2.1124737768,1.222662308,-0.1125837375 C,0,0.8714480897,0.8077616681,0.5320431595 C,0,0.5923027992,-0.6210800045,0.6334277599 C,0,1.5894451657,-1.5434469421,0.0951167662 C,0,2.737800928,-1.0979011052,-0.4677150296 H,0,0.0218104475,2.7831125827,0.6220769382 H,0,3.9422357769,0.6260931359,-1.0445599424 H,0,2.2936872235,2.2950633897,-0.1938924903 C,0,-0.0724822959,1.736217085,0.886093847 C,0,-0.6184236058,-1.0873576645,1.0791842948 H,0,1.3769026609,-2.6081152891,0.1833357885 H,0,3.4889267099,-1.78771679,-0.8529642351 H,0,-1.2449562874,-0.535993809,1.7726094624 S,0,-1.9788679562,-0.1963610224,-0.6159368172 O,0,-3.243667939,-0.7075420987,-0.1942816241 O,0,-1.4752779282,1.165222295,-0.535770496 H,0,-0.896194628,1.5361310775,1.5616202682 H,0,-0.8602228351,-2.1425973351,1.0758669034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4925 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9024 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6118 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.646 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1087 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 95.8579 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0101 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 99.063 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3441 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 82.1063 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.9928 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.8317 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6101 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7398 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.9397 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4959 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9448 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3882 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2772 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7709 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6114 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3405 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6925 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0923 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.947 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5473 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.806 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1312 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1732 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.236 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.8174 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 110.3732 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.2115 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.372 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -61.8162 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.5992 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5762 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4568 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5962 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5232 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4397 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.6541 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8311 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.9248 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1536 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8964 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9853 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0647 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 56.6495 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) -179.4718 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) -66.9531 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 104.2894 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 3.008229 0.320297 -0.578573 2 6 0 2.112474 1.222662 -0.112584 3 6 0 0.871448 0.807762 0.532043 4 6 0 0.592303 -0.621080 0.633428 5 6 0 1.589445 -1.543447 0.095117 6 6 0 2.737801 -1.097901 -0.467715 7 1 0 0.021810 2.783113 0.622077 8 1 0 3.942236 0.626093 -1.044560 9 1 0 2.293687 2.295063 -0.193892 10 6 0 -0.072482 1.736217 0.886094 11 6 0 -0.618424 -1.087358 1.079184 12 1 0 1.376903 -2.608115 0.183336 13 1 0 3.488927 -1.787717 -0.852964 14 1 0 -1.244956 -0.535994 1.772609 15 16 0 -1.978868 -0.196361 -0.615937 16 8 0 -3.243668 -0.707542 -0.194282 17 8 0 -1.475278 1.165222 -0.535770 18 1 0 -0.896195 1.536131 1.561620 19 1 0 -0.860223 -2.142597 1.075867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862138 2.503365 1.459380 0.000000 5 C 2.437282 2.822775 2.496919 1.461107 0.000000 6 C 1.448000 2.429438 2.848568 2.458259 1.354257 7 H 4.052865 2.710278 2.152209 3.451683 4.631877 8 H 1.087669 2.138341 3.456648 3.948814 3.397262 9 H 2.135007 1.090639 2.182158 3.476070 3.913265 10 C 3.693354 2.456650 1.370542 2.462241 3.760830 11 C 4.228742 3.770186 2.471954 1.371850 2.459897 12 H 3.437634 3.911968 3.470633 2.183229 1.089255 13 H 2.179468 3.391927 3.937759 3.458444 2.136950 14 H 4.934661 4.233103 2.797115 2.163445 3.444238 15 S 5.013927 4.359595 3.232711 2.890020 3.879832 16 O 6.347468 5.693911 4.444983 3.925207 4.913397 17 O 4.562627 3.613080 2.602907 2.972001 4.138531 18 H 4.615539 3.457356 2.171431 2.780418 4.220526 19 H 4.875237 4.644816 3.463964 2.149558 2.705869 6 7 8 9 10 6 C 0.000000 7 H 4.860712 0.000000 8 H 2.180727 4.774950 0.000000 9 H 3.432845 2.462808 2.495358 0.000000 10 C 4.214584 1.083783 4.591052 2.660345 0.000000 11 C 3.695572 3.949606 5.314679 4.641324 2.882345 12 H 2.134633 5.576209 4.306828 5.002395 4.633337 13 H 1.090162 5.923607 2.463468 4.304889 5.303401 14 H 4.604036 3.734286 6.016133 4.940042 2.706205 15 S 4.804343 3.796400 5.993298 4.963874 3.102460 16 O 6.000426 4.849171 7.357905 6.299043 4.146756 17 O 4.782927 2.489870 5.467996 3.949496 2.077395 18 H 4.925673 1.811198 5.570525 3.719294 1.083915 19 H 4.052137 5.024592 5.935105 5.590373 3.962543 11 12 13 14 15 11 C 0.000000 12 H 2.663940 0.000000 13 H 4.592823 2.491509 0.000000 14 H 1.085073 3.700490 5.556086 0.000000 15 S 2.349068 4.209108 5.699594 2.521732 0.000000 16 O 2.942428 5.010434 6.850436 2.809437 1.427872 17 O 2.901102 4.784362 5.784789 2.876769 1.453939 18 H 2.681901 4.923557 6.008949 2.111836 2.985878 19 H 1.082593 2.453171 4.770894 1.792943 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 3.691597 2.207251 0.000000 19 H 3.058345 3.730595 3.710835 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 3.010576 0.271672 -0.592861 2 6 0 2.130405 1.197412 -0.143315 3 6 0 0.885367 0.815446 0.513810 4 6 0 0.584636 -0.606452 0.646313 5 6 0 1.565626 -1.555281 0.124571 6 6 0 2.718758 -1.139520 -0.451140 7 1 0 0.066514 2.805144 0.564608 8 1 0 3.947569 0.553089 -1.068122 9 1 0 2.327804 2.264928 -0.247891 10 6 0 -0.042956 1.765645 0.851039 11 6 0 -0.631578 -1.044450 1.105607 12 1 0 1.337044 -2.614438 0.235988 13 1 0 3.457862 -1.848843 -0.824018 14 1 0 -1.247176 -0.468941 1.789138 15 16 0 -1.983974 -0.168579 -0.603777 16 8 0 -3.255029 -0.651139 -0.167459 17 8 0 -1.459237 1.186455 -0.554043 18 1 0 -0.867324 1.592627 1.533209 19 1 0 -0.889583 -2.095663 1.125400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114060 0.6908476 0.5919381 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689163747006 0.513385267740 -1.120344724054 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 4.025881735419 2.262780929297 -0.270827008155 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 1.673101106757 1.540969048275 0.970959569749 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 1.104802854976 -1.146028557333 1.221353745289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.958604987032 -2.939055753929 0.235404425580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.137707498970 -2.153380904079 -0.852530283436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.125693242114 5.300954599318 1.066954977543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.459823793205 1.045186946661 -2.018457701818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.398912877269 4.280094291929 -0.468445385986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.081175765820 3.336584720933 1.608231073228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.193510225162 -1.973723695494 2.089295236115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.526647340906 -4.940571023303 0.445952619770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.534412689615 -3.493806687418 -1.557168158635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.356821317692 -0.886170562349 3.380979900545 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.749167273066 -0.318567828519 -1.140973868452 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 O16 Shell 16 SP 6 bf 48 - 51 -6.151112874936 -1.230473647517 -0.316451525144 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 O17 Shell 17 SP 6 bf 52 - 55 -2.757559020678 2.242075100604 -1.046989747935 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.639004695304 3.009629715878 2.897345054118 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 -1.681068031203 -3.960229981563 2.126698568431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161847313 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:\Y3\TS\Exercise 3\DA\Attempt 2\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778273936E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28448 -0.16341 0.35598 0.19455 2 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14638 0.12574 0.39193 6 1PX -0.00714 -0.03505 -0.00819 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01687 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38665 -0.09381 -0.29622 0.27742 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05882 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38693 -0.10603 -0.27090 -0.31983 14 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 17 5 C 1S 0.02044 0.31352 -0.15231 0.15302 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 19 1PY 0.00878 0.11234 -0.04612 0.01501 -0.01341 20 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29040 -0.16791 0.37551 -0.14888 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06403 -0.03371 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00852 -0.04709 25 7 H 1S 0.00919 0.06776 0.00091 -0.12346 0.14048 26 8 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07828 27 9 H 1S 0.00348 0.09744 -0.04402 0.02714 0.18068 28 10 C 1S 0.03904 0.20251 0.00421 -0.35199 0.29781 29 1PX -0.00705 0.05692 -0.03670 -0.04906 0.08985 30 1PY -0.02376 -0.08027 0.00042 0.08843 -0.01650 31 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03658 32 11 C 1S 0.09247 0.17710 -0.02937 -0.29950 -0.30796 33 1PX -0.01508 0.09345 -0.01914 -0.07318 -0.10422 34 1PY 0.02791 0.04498 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09489 39 15 S 1S 0.62413 -0.03483 0.04119 0.03670 -0.00784 40 1PX -0.15321 0.15560 0.28716 -0.00746 -0.03910 41 1PY 0.12471 0.09538 0.32009 0.08975 0.01915 42 1PZ 0.11731 -0.01005 -0.05772 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02967 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 46 1D+2 0.00546 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00819 0.01074 0.00621 48 16 O 1S 0.47652 -0.24407 -0.49699 -0.03439 0.04954 49 1PX 0.23623 -0.07414 -0.13657 -0.01029 0.00386 50 1PY 0.11707 -0.02569 -0.02513 0.01212 0.00986 51 1PZ -0.06832 0.03244 0.05104 -0.00947 -0.00913 52 17 O 1S 0.40302 0.17230 0.59207 0.15134 0.03339 53 1PX -0.10523 0.01916 -0.04835 -0.06495 0.01665 54 1PY -0.21445 -0.04577 -0.17577 -0.05216 0.01446 55 1PZ 0.01635 0.01604 -0.00722 -0.04666 0.01550 56 18 H 1S 0.03051 0.07831 0.01718 -0.15477 0.09021 57 19 H 1S 0.03372 0.05443 -0.01882 -0.10067 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S -0.25337 0.30969 0.09791 -0.16777 0.18873 2 1PX 0.03509 0.12680 0.06213 -0.05786 0.07495 3 1PY -0.20858 -0.13696 -0.22855 -0.06903 0.10496 4 1PZ -0.01928 -0.06664 -0.03097 0.02953 -0.03902 5 2 C 1S -0.29641 -0.17197 -0.28256 0.08110 -0.10916 6 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19430 7 1PY 0.05003 -0.02311 -0.18796 0.05887 -0.06537 8 1PZ 0.07047 -0.08486 0.03765 0.08279 -0.10094 9 3 C 1S 0.10516 -0.20156 0.22713 0.13986 -0.15583 10 1PX -0.14444 -0.18321 -0.10338 0.08940 -0.12489 11 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08342 0.06118 -0.03754 0.06834 13 4 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13016 14 1PX 0.14889 -0.23833 0.02314 -0.05169 0.10686 15 1PY 0.04239 -0.03095 0.31807 0.09735 -0.10792 16 1PZ -0.06094 0.10571 0.00153 0.00069 -0.07646 17 5 C 1S 0.26834 -0.20911 -0.29716 -0.04864 0.12729 18 1PX 0.17807 0.11895 0.02564 0.16422 -0.19339 19 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 20 1PZ -0.08746 -0.06514 -0.00813 -0.09060 0.09389 21 6 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19177 22 1PX -0.08557 0.18384 0.14761 0.00134 -0.05211 23 1PY -0.16064 0.08744 0.17028 -0.11661 0.12764 24 1PZ 0.04253 -0.09417 -0.07206 -0.00368 0.02523 25 7 H 1S 0.17367 0.12866 -0.17568 -0.08339 0.13065 26 8 H 1S -0.12188 0.19839 0.04967 -0.12426 0.15278 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 28 10 C 1S 0.37824 0.26298 -0.15397 -0.11638 0.20961 29 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11433 30 1PY 0.00057 0.04045 -0.18318 -0.06414 0.09306 31 1PZ -0.00078 0.05377 0.00328 -0.01968 0.09787 32 11 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 33 1PX -0.03949 -0.09165 0.07832 -0.16432 0.11443 34 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 35 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 37 13 H 1S 0.15553 0.17754 0.05646 0.11267 -0.16632 38 14 H 1S -0.12880 0.21035 -0.07592 0.10790 -0.17718 39 15 S 1S -0.03712 0.01419 0.00795 0.41394 0.31695 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00700 41 1PY 0.01865 -0.04692 0.01637 -0.03754 -0.00531 42 1PZ -0.01788 0.06678 -0.02189 0.00016 -0.04347 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 48 16 O 1S 0.06762 -0.04544 0.00981 -0.41214 -0.29639 49 1PX -0.00663 0.01564 -0.00520 0.19168 0.15646 50 1PY 0.00847 -0.01254 0.00732 0.05158 0.06850 51 1PZ -0.00957 0.02528 -0.01154 -0.04638 -0.07750 52 17 O 1S 0.05049 -0.04618 -0.03669 -0.41146 -0.30343 53 1PX 0.03125 0.04679 -0.00922 -0.08627 -0.05601 54 1PY 0.03600 0.02007 -0.03590 -0.24659 -0.16207 55 1PZ 0.03224 0.06667 -0.02040 -0.03960 0.01666 56 18 H 1S 0.16105 0.18874 -0.07485 -0.11661 0.17109 57 19 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15043 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.04183 -0.02306 -0.19246 -0.01160 -0.01724 2 1PX 0.32493 -0.00226 -0.13979 0.00299 0.14041 3 1PY 0.04235 0.31659 -0.03664 -0.02906 0.02783 4 1PZ 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0.01956 0.00900 44 1D+1 -0.00110 0.00387 0.00299 -0.01030 -0.02040 45 1D-1 -0.00620 0.01343 0.00594 0.00225 -0.00240 46 1D+2 -0.00130 0.00340 0.00630 0.03317 0.04815 47 1D-2 0.00734 0.00049 -0.00743 0.03785 -0.02842 48 16 O 1S 0.03601 0.03204 -0.02087 -0.06374 -0.31549 49 1PX -0.04660 -0.01050 0.00252 0.27864 0.38455 50 1PY 0.00606 -0.00707 0.03696 -0.20121 0.17803 51 1PZ -0.05933 0.09077 -0.04090 0.17356 -0.19026 52 17 O 1S -0.01704 -0.02840 -0.01985 0.12515 0.22134 53 1PX -0.02628 0.04995 -0.03857 0.42064 -0.07959 54 1PY -0.04989 -0.03386 0.02352 0.08985 0.47033 55 1PZ -0.11510 0.14722 0.01702 0.27905 0.06440 56 18 H 1S -0.18783 0.15700 0.12322 -0.08735 0.08495 57 19 H 1S -0.07758 -0.20234 -0.17716 -0.01971 0.04167 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02150 2 1PX 0.17134 0.28860 -0.16327 0.09456 0.01679 3 1PY -0.10718 -0.03476 -0.10614 0.05680 -0.30624 4 1PZ -0.05839 -0.13634 0.06922 -0.07939 0.14961 5 2 C 1S 0.02204 -0.06571 -0.00338 -0.07175 0.04170 6 1PX -0.15989 0.05980 0.04452 -0.07652 -0.06095 7 1PY 0.09061 0.44765 -0.00642 -0.10646 0.13163 8 1PZ 0.11885 -0.02124 -0.03987 -0.00669 0.19123 9 3 C 1S 0.02510 -0.03890 -0.03185 -0.00671 -0.05852 10 1PX 0.20679 -0.13893 -0.14174 0.08177 0.13449 11 1PY -0.06152 0.03756 0.26098 -0.05182 0.17107 12 1PZ -0.04437 0.09126 0.04450 -0.11528 0.11271 13 4 C 1S 0.02189 0.05036 -0.03270 0.02936 -0.03620 14 1PX 0.19949 0.19950 -0.21618 -0.09593 0.00940 15 1PY -0.03159 -0.01129 -0.16551 0.11224 -0.15911 16 1PZ -0.06475 -0.05141 0.09514 0.05436 0.16814 17 5 C 1S 0.02206 0.06663 0.00118 0.05271 0.06195 18 1PX -0.19076 0.11507 0.05730 0.08159 -0.08317 19 1PY -0.00751 0.43538 -0.00569 -0.11335 -0.10034 20 1PZ 0.12515 -0.02577 -0.03864 -0.04606 0.21006 21 6 C 1S -0.02333 0.02694 0.03763 -0.05882 0.00801 22 1PX 0.20306 -0.22860 -0.12252 -0.10156 0.11271 23 1PY 0.01517 0.07471 0.17683 -0.02858 0.30330 24 1PZ -0.07570 0.13370 0.05223 0.03697 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-0.00589 -0.02287 -0.00838 0.00144 45 1D-1 0.03561 -0.00642 0.02982 -0.00828 -0.01528 46 1D+2 -0.04121 0.00033 0.02527 0.00630 -0.00606 47 1D-2 -0.03918 -0.00125 -0.06340 -0.01591 0.05733 48 16 O 1S 0.08891 -0.02423 -0.14030 -0.00531 0.01099 49 1PX -0.13365 0.03732 0.13287 0.00411 0.10336 50 1PY 0.13585 0.01142 0.36545 0.06513 -0.26207 51 1PZ 0.40530 0.00896 0.15471 0.07322 -0.04529 52 17 O 1S -0.16454 0.02510 0.01459 -0.00385 0.05784 53 1PX -0.19826 -0.01109 -0.20882 -0.02433 0.17639 54 1PY -0.20181 0.03688 0.17313 0.03478 -0.02626 55 1PZ 0.33172 -0.03083 0.28036 -0.05409 -0.05891 56 18 H 1S 0.11017 -0.09508 -0.11408 -0.27053 0.09133 57 19 H 1S -0.00231 0.02401 -0.09944 -0.26706 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 2 1PX 0.11171 0.29577 -0.13532 -0.05915 0.06692 3 1PY 0.17376 -0.04821 -0.01367 -0.28569 0.03157 4 1PZ 0.30568 -0.09931 -0.15155 0.10403 -0.00092 5 2 C 1S -0.03160 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.221144 2 C -0.069772 3 C -0.142565 4 C 0.204518 5 C -0.259797 6 C -0.055101 7 H 0.147763 8 H 0.154486 9 H 0.143321 10 C -0.089130 11 C -0.543470 12 H 0.160586 13 H 0.141272 14 H 0.178582 15 S 1.198146 16 O -0.633182 17 O -0.638794 18 H 0.147590 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066658 2 C 0.073549 3 C -0.142565 4 C 0.204518 5 C -0.099211 6 C 0.086171 10 C 0.206223 11 C -0.188197 15 S 1.198146 16 O -0.633182 17 O -0.638794 APT charges: 1 1 C -0.439001 2 C 0.039196 3 C -0.430170 4 C 0.488935 5 C -0.407800 6 C 0.118592 7 H 0.185731 8 H 0.201005 9 H 0.161254 10 C 0.039431 11 C -0.885575 12 H 0.183924 13 H 0.172897 14 H 0.186818 15 S 1.399847 16 O -0.835913 17 O -0.536317 18 H 0.129411 19 H 0.227715 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237996 2 C 0.200451 3 C -0.430170 4 C 0.488935 5 C -0.223876 6 C 0.291489 10 C 0.354573 11 C -0.471042 15 S 1.399847 16 O -0.835913 17 O -0.536317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5583 Z= -0.3803 Tot= 2.9001 N-N= 3.373161847313D+02 E-N=-6.031491546033D+02 KE=-3.430472811689D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903631 2 O -1.101675 -1.079835 3 O -1.080564 -0.893076 4 O -1.018449 -1.014050 5 O -0.992432 -1.003333 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777238 9 O -0.747679 -0.660441 10 O -0.716777 -0.679383 11 O -0.636857 -0.621373 12 O -0.613533 -0.578995 13 O -0.593756 -0.609626 14 O -0.561414 -0.453689 15 O -0.544898 -0.420798 16 O -0.540173 -0.425715 17 O -0.531517 -0.525535 18 O -0.518625 -0.427111 19 O -0.513119 -0.530804 20 O -0.496814 -0.469512 21 O -0.481654 -0.445770 22 O -0.457806 -0.442639 23 O -0.443673 -0.332512 24 O -0.436214 -0.436622 25 O -0.427617 -0.277550 26 O -0.401411 -0.384026 27 O -0.380387 -0.366194 28 O -0.343875 -0.288712 29 O -0.312834 -0.335549 30 V -0.038820 -0.289050 31 V -0.013123 -0.177993 32 V 0.022819 -0.163594 33 V 0.030636 -0.238938 34 V 0.040734 -0.195670 35 V 0.088663 -0.205848 36 V 0.100917 -0.068910 37 V 0.138644 -0.214489 38 V 0.140115 -0.210251 39 V 0.156067 -0.225793 40 V 0.165492 -0.197083 41 V 0.179586 -0.216217 42 V 0.185504 -0.207820 43 V 0.189863 -0.214366 44 V 0.203149 -0.217394 45 V 0.205690 -0.239004 46 V 0.209842 -0.244594 47 V 0.210875 -0.255875 48 V 0.212361 -0.238426 49 V 0.219696 -0.221969 50 V 0.221230 -0.212582 51 V 0.222687 -0.224490 52 V 0.234457 -0.256054 53 V 0.279214 -0.063813 54 V 0.288615 -0.119637 55 V 0.294510 -0.095717 56 V 0.299854 -0.102748 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472811689D+01 Exact polarizability: 159.978 11.121 117.252 -17.452 0.061 47.190 Approx polarizability: 127.270 14.941 106.595 -18.810 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7686 -1.4353 -0.4679 -0.1704 0.2634 0.5216 Low frequencies --- 1.2204 66.1091 96.0117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2682311 37.4214599 41.2736460 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7686 66.1091 96.0117 Red. masses -- 7.2553 7.5122 5.8484 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3575 3.0378 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7815 158.3471 218.2989 Red. masses -- 4.9989 13.1316 5.5490 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9396 6.9540 38.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.11 0.09 -0.17 0.04 0.01 -0.14 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 16 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 17 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 18 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2828 291.8169 304.0037 Red. masses -- 3.7029 10.5459 10.8880 Frc consts -- 0.1249 0.5291 0.5929 IR Inten -- 8.2985 42.1397 109.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 12 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 13 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 14 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0504 419.6480 436.5610 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6197 4.4556 8.3219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 0.05 -0.04 0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2710 489.3998 558.2159 Red. masses -- 2.8239 4.8024 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6058 0.5127 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 18 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5783 712.6963 747.4980 Red. masses -- 1.4246 1.7226 1.1258 Frc consts -- 0.4202 0.5155 0.3706 IR Inten -- 21.3434 0.7297 7.5393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 8 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 14 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7909 822.3787 855.4545 Red. masses -- 1.2854 5.2320 2.8850 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7034 5.3800 28.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3436 897.8426 945.4776 Red. masses -- 4.4554 1.6005 1.5382 Frc consts -- 2.0949 0.7602 0.8101 IR Inten -- 84.3073 16.3219 6.3018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 -0.06 -0.09 0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 0.02 0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 -0.06 0.12 -0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 -0.04 0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 -0.05 -0.17 -0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 8 1 -0.21 0.10 -0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 -0.25 -0.07 -0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 0.10 0.08 -0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 0.03 0.13 0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 -0.08 -0.06 0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 -0.14 0.12 -0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 16 -0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6365 962.5820 985.6931 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0114 1.4700 3.7758 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.17 0.23 -0.03 0.55 -0.13 0.01 -0.28 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5344 1058.0352 1106.3698 Red. masses -- 1.3833 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.4951 19.8684 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 11 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 13 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 14 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5301 1194.4454 Red. masses -- 1.3700 11.5460 1.0587 Frc consts -- 1.0992 9.4485 0.8900 IR Inten -- 11.9903 266.7696 1.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4441 1301.9227 1322.5828 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1108 23.0322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6747 1382.1730 1448.0918 Red. masses -- 1.9049 1.9546 6.5206 Frc consts -- 2.0749 2.2001 8.0562 IR Inten -- 7.2011 14.5392 16.7475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.6856 1651.0695 1658.7886 Red. masses -- 8.3348 9.6259 9.8552 Frc consts -- 12.1459 15.4604 15.9771 IR Inten -- 140.3519 98.4771 18.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2705 2707.7534 2709.9284 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6895 34.7924 63.6338 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 8 1 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8977 2746.8370 2756.4954 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5698 50.1960 71.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2176 2765.5649 2776.0059 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1198 209.4819 111.9913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.253582612.358103048.86805 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01141 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.83 314.08 (Kelvin) 344.27 419.86 437.39 500.77 603.78 628.11 644.96 704.14 803.15 1018.05 1025.41 1075.48 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.74 2375.52 2386.62 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856525D-44 -44.067260 -101.468616 Total V=0 0.399927D+17 16.601981 38.227474 Vib (Bot) 0.104553D-57 -57.980664 -133.505412 Vib (Bot) 1 0.312134D+01 0.494340 1.138261 Vib (Bot) 2 0.213914D+01 0.330240 0.760406 Vib (Bot) 3 0.190114D+01 0.279013 0.642452 Vib (Bot) 4 0.127737D+01 0.106317 0.244803 Vib (Bot) 5 0.906758D+00 -0.042508 -0.097879 Vib (Bot) 6 0.819720D+00 -0.086335 -0.198793 Vib (Bot) 7 0.654669D+00 -0.183978 -0.423626 Vib (Bot) 8 0.624157D+00 -0.204706 -0.471353 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870999 Vib (Bot) 11 0.397066D+00 -0.401138 -0.923654 Vib (Bot) 12 0.383089D+00 -0.416700 -0.959488 Vib (Bot) 13 0.338972D+00 -0.469836 -1.081838 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276864 Vib (V=0) 0.488177D+03 2.688577 6.190678 Vib (V=0) 1 0.366113D+01 0.563615 1.297771 Vib (V=0) 2 0.269680D+01 0.430849 0.992067 Vib (V=0) 3 0.246579D+01 0.391956 0.902511 Vib (V=0) 4 0.187174D+01 0.272246 0.626869 Vib (V=0) 5 0.153548D+01 0.186243 0.428840 Vib (V=0) 6 0.146018D+01 0.164406 0.378558 Vib (V=0) 7 0.132377D+01 0.121811 0.280481 Vib (V=0) 8 0.129973D+01 0.113854 0.262158 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956951D+06 5.980890 13.771507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000839 -0.000003602 -0.000000560 2 6 -0.000003197 0.000001476 0.000002450 3 6 0.000006388 -0.000010186 -0.000002422 4 6 0.000008338 0.000003468 -0.000003275 5 6 -0.000002742 0.000000548 0.000001904 6 6 0.000002200 0.000002627 -0.000000924 7 1 0.000000361 -0.000000102 0.000000935 8 1 -0.000000018 0.000000001 -0.000000118 9 1 -0.000000007 -0.000000022 -0.000000003 10 6 -0.000011878 0.000004234 -0.000007855 11 6 -0.000011445 0.000001887 -0.000002105 12 1 -0.000000056 -0.000000020 -0.000000162 13 1 -0.000000055 0.000000037 -0.000000058 14 1 0.000000313 -0.000000182 -0.000000190 15 16 0.000003741 -0.000012603 0.000002662 16 8 0.000000403 -0.000000561 0.000001334 17 8 0.000006688 0.000012979 0.000007453 18 1 0.000000654 -0.000000607 0.000001509 19 1 -0.000000526 0.000000629 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012979 RMS 0.000004423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027024 RMS 0.000005695 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 --- -0.04919 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27991 0.28044 Eigenvalues --- 0.31120 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49731 0.64045 0.64518 0.67272 0.71104 Eigenvalues --- 0.96919 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 0.74603 0.32283 0.27504 -0.21020 -0.16788 D19 A28 R9 R6 R7 1 -0.16630 0.15394 -0.12896 0.11370 -0.11289 Angle between quadratic step and forces= 94.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010592 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59242 0.00001 0.00000 -0.00002 -0.00002 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R14 3.92571 -0.00002 0.00000 0.00031 0.00031 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11014 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 -0.00001 0.00000 -0.00001 -0.00001 2.12252 A12 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13120 0.00001 0.00000 0.00002 0.00002 2.13122 A20 1.67304 -0.00002 0.00000 0.00001 0.00001 1.67305 A21 2.16438 0.00000 0.00000 -0.00001 -0.00001 2.16438 A22 1.72898 0.00001 0.00000 0.00005 0.00005 1.72903 A23 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43303 0.00000 0.00000 -0.00014 -0.00014 1.43289 A25 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A26 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24693 0.00000 0.00000 0.00003 0.00003 2.24697 A29 2.12825 -0.00003 0.00000 -0.00002 -0.00002 2.12823 D1 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D2 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D4 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D5 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D8 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D9 -0.02954 0.00000 0.00000 0.00001 0.00001 -0.02953 D10 -3.03848 0.00000 0.00000 -0.00004 -0.00004 -3.03852 D11 3.12321 0.00000 0.00000 0.00000 0.00000 3.12322 D12 0.11427 0.00000 0.00000 -0.00004 -0.00004 0.11423 D13 0.01407 0.00000 0.00000 0.00000 0.00000 0.01407 D14 -3.00426 0.00000 0.00000 -0.00001 -0.00001 -3.00427 D15 3.02244 0.00000 0.00000 0.00005 0.00005 3.02249 D16 0.00412 0.00000 0.00000 0.00003 0.00003 0.00415 D17 0.10153 0.00000 0.00000 -0.00002 -0.00002 0.10151 D18 1.92638 0.00001 0.00000 0.00005 0.00005 1.92643 D19 -2.88348 0.00000 0.00000 -0.00010 -0.00010 -2.88359 D20 -2.90374 0.00001 0.00000 -0.00006 -0.00006 -2.90380 D21 -1.07890 0.00001 0.00000 0.00001 0.00001 -1.07889 D22 0.39443 0.00000 0.00000 -0.00015 -0.00015 0.39428 D23 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01004 D24 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D25 3.02983 0.00000 0.00000 0.00000 0.00000 3.02983 D26 -0.13130 0.00000 0.00000 0.00001 0.00001 -0.13130 D27 -0.49637 0.00000 0.00000 0.00014 0.00014 -0.49622 D28 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D29 2.77213 0.00000 0.00000 0.00013 0.00013 2.77225 D30 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03359 D31 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D32 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D33 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98872 -0.00001 0.00000 -0.00027 -0.00027 0.98845 D36 -3.13237 0.00000 0.00000 -0.00023 -0.00023 -3.13261 D37 -1.16855 0.00000 0.00000 -0.00025 -0.00025 -1.16881 D38 1.82019 0.00000 0.00000 0.00022 0.00022 1.82041 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy= 1.438379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9024 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6118 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1087 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8579 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0101 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.063 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3441 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1063 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9928 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.8317 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6101 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7398 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4959 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9448 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3882 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2772 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7709 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6114 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6925 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0923 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.947 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5473 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.806 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1312 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1732 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.236 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8174 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.3732 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2115 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.372 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -61.8162 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5992 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5762 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4568 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5962 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5232 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4397 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6541 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8311 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9248 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1536 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8964 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9853 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0647 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 56.6495 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) -179.4718 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) -66.9531 -DE/DX = 0.0 ! ! 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,0.00000092,-0.00000036,0.00000010,-0.00000093,0.00000002,0.,0.0000001 2,0.,0.00000002,0.,0.00001188,-0.00000423,0.00000785,0.00001145,-0.000 00189,0.00000211,0.00000006,0.00000002,0.00000016,0.00000006,-0.000000 04,0.00000006,-0.00000031,0.00000018,0.00000019,-0.00000374,0.00001260 ,-0.00000266,-0.00000040,0.00000056,-0.00000133,-0.00000669,-0.0000129 8,-0.00000745,-0.00000065,0.00000061,-0.00000151,0.00000053,-0.0000006 3,0.00000057|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:12:12 2017.