Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7116. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\D iels Alder\EXO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.6898 -1.20914 -0.39229 C 1.49435 -1.55893 0.14461 C 0.54893 -0.55721 0.61651 C 0.91982 0.84418 0.47754 C 2.20686 1.15667 -0.13545 C 3.05681 0.18202 -0.53925 H -1.26495 -0.34002 1.7732 H 3.40438 -1.96107 -0.7287 H 1.20937 -2.60477 0.25572 C -0.71763 -0.92983 1.03478 C 0.03569 1.84559 0.77796 H 2.46005 2.21183 -0.24725 H 4.0236 0.41139 -0.98278 H 0.20292 2.87302 0.47739 O -1.45969 1.14498 -0.67564 S -1.98292 -0.21427 -0.56571 O -3.27615 -0.58747 -0.06325 H -0.84266 1.71921 1.39922 H -0.98707 -1.98145 1.10922 Add virtual bond connecting atoms O15 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.23D+00. Add virtual bond connecting atoms S16 and C10 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4462 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3849 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4594 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3692 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.1621 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.2 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4606 calculate D2E/DX2 analytically ! ! R20 R(15,18) 2.2395 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4367 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7936 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4555 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7509 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5447 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2237 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2237 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7594 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4384 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.3762 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0817 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.2262 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3318 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6295 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.055 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3134 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1673 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0117 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8205 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1463 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 102.8612 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 120.4735 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 91.6328 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 110.5852 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 103.0377 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.2093 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 93.4981 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.3384 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.921 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.2588 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 119.3487 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 105.5201 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 98.8627 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 100.4811 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 126.1927 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8054 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8769 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.077 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2245 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5337 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8889 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3529 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8167 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.4288 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8107 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5772 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.5507 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.6805 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.9882 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1415 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 152.4272 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -107.6611 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 6.0943 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -35.2318 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 64.68 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 178.4353 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.5627 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.9505 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.7563 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.7569 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -165.9828 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -58.328 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 19.4166 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 6.9937 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 114.6484 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -167.607 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1983 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.0528 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.3367 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.4122 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -48.7582 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -178.2989 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 73.739 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -55.8017 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -174.6902 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 55.7692 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 57.8719 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -177.9405 calculate D2E/DX2 analytically ! ! D45 D(11,15,16,10) -5.6866 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,17) 104.3258 calculate D2E/DX2 analytically ! ! D47 D(18,15,16,10) -32.4451 calculate D2E/DX2 analytically ! ! D48 D(18,15,16,17) 77.5673 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 2.689804 -1.209144 -0.392293 2 6 0 1.494347 -1.558930 0.144605 3 6 0 0.548927 -0.557208 0.616507 4 6 0 0.919816 0.844180 0.477541 5 6 0 2.206862 1.156669 -0.135450 6 6 0 3.056813 0.182017 -0.539248 7 1 0 -1.264947 -0.340016 1.773201 8 1 0 3.404383 -1.961066 -0.728698 9 1 0 1.209374 -2.604768 0.255715 10 6 0 -0.717634 -0.929830 1.034777 11 6 0 0.035692 1.845594 0.777963 12 1 0 2.460047 2.211830 -0.247252 13 1 0 4.023604 0.411385 -0.982777 14 1 0 0.202921 2.873024 0.477394 15 8 0 -1.459688 1.144975 -0.675642 16 16 0 -1.982920 -0.214266 -0.565707 17 8 0 -3.276149 -0.587472 -0.063247 18 1 0 -0.842662 1.719209 1.399223 19 1 0 -0.987066 -1.981454 1.109217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356365 0.000000 3 C 2.454802 1.456007 0.000000 4 C 2.847035 2.493165 1.456282 0.000000 5 C 2.428224 2.821451 2.500312 1.459416 0.000000 6 C 1.446244 2.437181 2.858621 2.457453 1.354775 7 H 4.591819 3.428087 2.162233 2.802542 4.235147 8 H 1.090494 2.138366 3.454565 3.936685 3.392090 9 H 2.135264 1.089648 2.181482 3.468183 3.911061 10 C 3.704751 2.465975 1.384909 2.477673 3.778305 11 C 4.212509 3.757606 2.462303 1.369218 2.454164 12 H 3.431747 3.912130 3.473619 2.183599 1.090856 13 H 2.180323 3.398569 3.945790 3.457360 2.138682 14 H 4.858502 4.628255 3.450444 2.151778 2.708733 15 O 4.779168 4.087815 2.932850 2.661268 3.706148 16 S 4.780607 3.795267 2.815224 3.261066 4.429318 17 O 6.007274 4.872840 3.885124 4.466341 5.754185 18 H 4.925759 4.216856 2.780510 2.172902 3.459952 19 H 4.046031 2.695629 2.151863 3.466904 4.647385 6 7 8 9 10 6 C 0.000000 7 H 4.929254 0.000000 8 H 2.179335 5.539851 0.000000 9 H 3.436738 3.681593 2.490278 0.000000 10 C 4.237949 1.092109 4.600469 2.669403 0.000000 11 C 3.691843 2.731126 5.301770 4.632062 2.887288 12 H 2.135774 4.946689 4.305418 5.001677 4.648794 13 H 1.088123 6.010723 2.465059 4.307079 5.324352 14 H 4.052133 3.762629 5.922199 5.573894 3.952189 15 O 4.620030 2.870532 5.771438 4.695944 2.789443 16 S 5.055358 2.449855 5.665766 4.071852 2.162066 17 O 6.397273 2.734723 6.852671 4.928604 2.805150 18 H 4.618066 2.135086 6.009148 4.920898 2.676912 19 H 4.873500 1.792320 4.760585 2.437485 1.088140 11 12 13 14 15 11 C 0.000000 12 H 2.657573 0.000000 13 H 4.589183 2.495458 0.000000 14 H 1.083476 2.461078 4.773823 0.000000 15 O 2.199999 4.084853 5.540666 2.660811 0.000000 16 S 3.181708 5.072210 6.053405 3.923942 1.460614 17 O 4.194727 6.385444 7.424934 4.936725 2.583782 18 H 1.083256 3.723096 5.573587 1.809503 2.239538 19 H 3.975180 5.595197 5.933711 5.037978 3.630930 16 17 18 19 16 S 0.000000 17 O 1.436729 0.000000 18 H 2.983197 3.658067 0.000000 19 H 2.630599 2.925365 3.714817 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 2.689804 -1.209144 -0.392293 2 6 0 1.494347 -1.558930 0.144605 3 6 0 0.548927 -0.557208 0.616507 4 6 0 0.919816 0.844180 0.477541 5 6 0 2.206862 1.156669 -0.135450 6 6 0 3.056813 0.182017 -0.539248 7 1 0 -1.264947 -0.340016 1.773201 8 1 0 3.404383 -1.961066 -0.728698 9 1 0 1.209374 -2.604768 0.255715 10 6 0 -0.717634 -0.929830 1.034777 11 6 0 0.035692 1.845594 0.777963 12 1 0 2.460047 2.211830 -0.247252 13 1 0 4.023604 0.411385 -0.982777 14 1 0 0.202921 2.873024 0.477394 15 8 0 -1.459688 1.144975 -0.675642 16 16 0 -1.982920 -0.214266 -0.565707 17 8 0 -3.276149 -0.587472 -0.063247 18 1 0 -0.842662 1.719209 1.399223 19 1 0 -0.987066 -1.981454 1.109217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0657955 0.6893135 0.5875243 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.082993109146 -2.284950574748 -0.741326570064 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 2.823906832785 -2.945950515630 0.273263611230 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 1.037321788193 -1.052970429162 1.165029152791 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 1.738200194406 1.595269157486 0.902421471009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.170364603660 2.185787997788 -0.255963640915 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 5.776539379638 0.343962782104 -1.019031273922 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 -2.390403346935 -0.642537327943 3.350864032343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.433351842590 -3.705877111022 -1.377039889797 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 2.285386078781 -4.922297961661 0.483231081855 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 -1.356131571381 -1.757124167659 1.955444902393 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 0.067447802906 3.487667218342 1.470136775302 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 4.648814741824 4.179753355350 -0.467238802024 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 7.603509559816 0.777405644070 -1.857179615915 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 0.383464646134 5.429228566437 0.902143681267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.758410746957 2.163688939967 -1.276778580091 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.747175708334 -0.404904384306 -1.069031537672 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.191024284324 -1.110161727231 -0.119519744942 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 -1.592400684122 3.248834037200 2.644148032619 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 -1.865284090606 -3.744405566550 2.096116115725 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 337.5300257481 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=1902639. 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) = -0.161353567950E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.38D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.43D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.41D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.52D-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 -- -1.15978 -1.10627 -1.06456 -1.02240 -0.99820 Alpha occ. eigenvalues -- -0.91070 -0.85567 -0.78213 -0.74755 -0.71373 Alpha occ. eigenvalues -- -0.64122 -0.61770 -0.59827 -0.55833 -0.54441 Alpha occ. eigenvalues -- -0.53707 -0.53464 -0.51659 -0.51605 -0.49609 Alpha occ. eigenvalues -- -0.48280 -0.46267 -0.44195 -0.43431 -0.41898 Alpha occ. eigenvalues -- -0.40524 -0.38450 -0.34732 -0.30789 Alpha virt. eigenvalues -- -0.05119 -0.00581 0.02302 0.03251 0.04525 Alpha virt. eigenvalues -- 0.08478 0.10221 0.13296 0.13462 0.15021 Alpha virt. eigenvalues -- 0.15983 0.17170 0.17870 0.18409 0.19640 Alpha virt. eigenvalues -- 0.20069 0.20471 0.20623 0.20709 0.21372 Alpha virt. eigenvalues -- 0.21584 0.21722 0.22797 0.28230 0.29100 Alpha virt. eigenvalues -- 0.29884 0.30141 0.33385 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15978 -1.10627 -1.06456 -1.02240 -0.99820 1 1 C 1S 0.01772 0.31700 -0.13544 0.36764 -0.15161 2 1PX -0.00953 -0.08617 0.02015 -0.01052 0.10167 3 1PY 0.00501 0.07479 -0.02680 0.06205 0.09483 4 1PZ 0.00391 0.04027 -0.01029 0.00594 -0.04442 5 2 C 1S 0.03712 0.33664 -0.09725 0.14387 -0.36985 6 1PX -0.01412 0.02062 -0.03833 0.16372 0.04509 7 1PY 0.01565 0.11906 -0.02165 0.00388 -0.01615 8 1PZ 0.00430 -0.00726 0.01460 -0.07320 -0.02008 9 3 C 1S 0.10278 0.39614 -0.00274 -0.27092 -0.31342 10 1PX -0.03764 0.06019 -0.05412 0.14329 0.05039 11 1PY 0.01066 0.03929 0.02218 -0.07850 0.19081 12 1PZ -0.00319 -0.03656 0.01273 -0.05692 -0.00557 13 4 C 1S 0.07151 0.39514 0.00418 -0.29702 0.28348 14 1PX -0.02502 0.02573 -0.06138 0.16485 0.06091 15 1PY -0.01641 -0.06566 0.01766 -0.03536 0.20270 16 1PZ 0.00258 -0.02354 0.01539 -0.06648 -0.03396 17 5 C 1S 0.02421 0.33479 -0.09358 0.11777 0.39081 18 1PX -0.01115 -0.03877 -0.02319 0.13736 -0.02790 19 1PY -0.00842 -0.10880 0.04010 -0.09576 0.00695 20 1PZ 0.00400 0.01673 0.00884 -0.06331 0.01357 21 6 C 1S 0.01560 0.31011 -0.13188 0.34834 0.19005 22 1PX -0.00912 -0.11082 0.03073 -0.03907 -0.04661 23 1PY -0.00100 -0.01671 0.01283 -0.05879 0.13559 24 1PZ 0.00382 0.05062 -0.01456 0.01736 0.02359 25 7 H 1S 0.07361 0.05729 0.01416 -0.13318 -0.09467 26 8 H 1S 0.00378 0.09182 -0.04569 0.14223 -0.06200 27 9 H 1S 0.01375 0.10195 -0.02954 0.03717 -0.16955 28 10 C 1S 0.13828 0.16682 0.02779 -0.29671 -0.30409 29 1PX -0.01795 0.10080 0.01303 -0.07755 -0.10243 30 1PY 0.03603 0.03409 0.02711 -0.05390 0.02219 31 1PZ -0.03900 -0.02846 -0.00746 0.01193 0.03245 32 11 C 1S 0.05329 0.19134 0.06318 -0.34183 0.29994 33 1PX -0.00361 0.06106 -0.01829 -0.04686 0.09172 34 1PY -0.02879 -0.08059 -0.01982 0.08973 -0.02429 35 1PZ -0.00287 -0.02273 -0.00717 0.00330 -0.03380 36 12 H 1S 0.00698 0.10322 -0.02716 0.02470 0.17971 37 13 H 1S 0.00318 0.08843 -0.04377 0.13261 0.07616 38 14 H 1S 0.01368 0.06393 0.02015 -0.11956 0.14018 39 15 O 1S 0.40155 0.02402 0.59260 0.21879 0.04795 40 1PX -0.10207 0.03150 -0.03735 -0.06495 0.00463 41 1PY -0.21494 0.00252 -0.17661 -0.07174 0.00703 42 1PZ 0.04411 0.01269 0.01712 -0.03244 0.00967 43 16 S 1S 0.62360 -0.07720 0.02177 0.04824 -0.00313 44 1PX -0.13307 0.10889 0.31859 0.00310 -0.05051 45 1PY 0.14358 0.01662 0.30531 0.11707 0.03184 46 1PZ 0.11217 -0.00835 -0.09638 -0.06577 -0.02345 47 1D 0 -0.04846 0.00750 -0.01094 -0.01380 -0.00526 48 1D+1 -0.03523 0.01463 0.03074 -0.00509 -0.00786 49 1D-1 -0.01987 0.00398 0.00245 -0.00349 0.00188 50 1D+2 0.00834 -0.01145 -0.07760 -0.02292 0.00134 51 1D-2 0.06309 -0.00983 0.01143 0.01466 0.00797 52 17 O 1S 0.45167 -0.17246 -0.54137 -0.05174 0.05854 53 1PX 0.23651 -0.06173 -0.15409 -0.01486 0.00670 54 1PY 0.09460 -0.02156 -0.01720 0.01479 0.01225 55 1PZ -0.07839 0.02943 0.06254 -0.00992 -0.01331 56 18 H 1S 0.03748 0.06901 0.04101 -0.14727 0.09023 57 19 H 1S 0.05066 0.05255 -0.00451 -0.10229 -0.13830 6 7 8 9 10 O O O O O Eigenvalues -- -0.91070 -0.85567 -0.78213 -0.74755 -0.71373 1 1 C 1S 0.29735 0.27938 0.09510 -0.18474 -0.15552 2 1PX -0.09897 0.18571 0.16258 -0.00550 -0.05043 3 1PY -0.15742 0.06759 0.17084 0.12677 0.11285 4 1PZ 0.04308 -0.08563 -0.06978 0.00722 0.02110 5 2 C 1S 0.27191 -0.19983 -0.29855 0.09328 0.10522 6 1PX 0.17318 0.12974 0.02291 -0.20701 -0.15128 7 1PY -0.04024 -0.06486 0.20147 0.03974 0.05282 8 1PZ -0.07701 -0.06545 -0.00288 0.10370 0.06087 9 3 C 1S -0.13767 -0.18298 0.21450 0.17348 0.09344 10 1PX 0.15684 -0.23692 0.03379 0.04644 0.10186 11 1PY 0.03596 -0.01397 0.30774 -0.15614 -0.07311 12 1PZ -0.05686 0.09401 0.00321 0.00264 -0.08705 13 4 C 1S 0.11673 -0.18903 0.21026 -0.19398 -0.11123 14 1PX -0.13717 -0.18101 -0.12716 -0.12416 -0.10410 15 1PY 0.13796 0.13615 -0.28425 -0.05132 -0.05115 16 1PZ 0.05682 0.07562 0.06438 0.05436 0.04696 17 5 C 1S -0.29500 -0.17363 -0.28917 -0.08444 -0.09728 18 1PX -0.14937 0.14743 -0.06242 0.21008 0.14642 19 1PY 0.05914 -0.02609 -0.18780 -0.05943 -0.07369 20 1PZ 0.06755 -0.07294 0.02944 -0.10068 -0.07133 21 6 C 1S -0.26478 0.29501 0.11481 0.20843 0.14578 22 1PX 0.02332 0.11927 0.05821 0.08543 0.05880 23 1PY -0.20737 -0.15117 -0.22615 0.10300 0.07510 24 1PZ -0.01430 -0.05875 -0.02858 -0.03808 -0.02802 25 7 H 1S -0.13370 0.20303 -0.07542 -0.11744 -0.15853 26 8 H 1S 0.14955 0.18414 0.04942 -0.13979 -0.14441 27 9 H 1S 0.11277 -0.07480 -0.25389 0.05839 0.04440 28 10 C 1S -0.33372 0.31739 -0.16162 -0.11717 -0.22498 29 1PX -0.03356 -0.09673 0.09684 0.19197 0.05378 30 1PY 0.00499 0.01379 0.14658 -0.02558 0.03755 31 1PZ 0.00610 0.05113 -0.03018 -0.01173 -0.13910 32 11 C 1S 0.37193 0.27826 -0.14732 0.19144 0.16626 33 1PX 0.02122 -0.09014 0.00674 -0.15733 -0.08477 34 1PY -0.00485 0.04476 -0.17693 0.10496 0.07976 35 1PZ -0.00126 0.04716 0.00885 0.04552 0.07369 36 12 H 1S -0.12236 -0.06615 -0.25093 -0.03669 -0.06329 37 13 H 1S -0.12784 0.18864 0.06160 0.16216 0.11550 38 14 H 1S 0.16894 0.13606 -0.16948 0.13100 0.10396 39 15 O 1S 0.06002 -0.07274 0.00704 0.32594 -0.38911 40 1PX 0.01477 0.04377 0.00054 0.05693 -0.07429 41 1PY 0.02804 0.01620 -0.00745 0.19088 -0.21659 42 1PZ 0.01757 0.05773 -0.01250 0.00849 0.02409 43 16 S 1S 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0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.17990 52 17 O 1S 0.00000 1.87727 53 1PX 0.00000 0.00000 1.47935 54 1PY 0.00000 0.00000 0.00000 1.65857 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65615 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84739 57 19 H 1S 0.00000 0.81763 Gross orbital populations: 1 1 1 C 1S 1.10939 2 1PX 0.99534 3 1PY 1.00684 4 1PZ 0.93284 5 2 C 1S 1.11326 6 1PX 1.01460 7 1PY 1.07747 8 1PZ 1.06268 9 3 C 1S 1.09141 10 1PX 0.90370 11 1PY 0.92937 12 1PZ 0.85899 13 4 C 1S 1.08741 14 1PX 0.99219 15 1PY 0.97785 16 1PZ 1.07332 17 5 C 1S 1.11101 18 1PX 0.96186 19 1PY 1.05521 20 1PZ 0.94104 21 6 C 1S 1.10607 22 1PX 1.06939 23 1PY 0.98540 24 1PZ 1.05914 25 7 H 1S 0.81115 26 8 H 1S 0.85733 27 9 H 1S 0.83690 28 10 C 1S 1.13208 29 1PX 1.08049 30 1PY 1.18699 31 1PZ 1.16359 32 11 C 1S 1.13977 33 1PX 0.98250 34 1PY 1.06204 35 1PZ 0.90600 36 12 H 1S 0.85437 37 13 H 1S 0.84325 38 14 H 1S 0.85141 39 15 O 1S 1.88761 40 1PX 1.64605 41 1PY 1.50310 42 1PZ 1.63865 43 16 S 1S 1.86011 44 1PX 0.79158 45 1PY 0.83158 46 1PZ 0.82392 47 1D 0 0.06479 48 1D+1 0.06498 49 1D-1 0.05177 50 1D+2 0.09596 51 1D-2 0.17990 52 17 O 1S 1.87727 53 1PX 1.47935 54 1PY 1.65857 55 1PZ 1.65615 56 18 H 1S 0.84739 57 19 H 1S 0.81763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130768 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219998 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.811154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857330 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836898 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.563147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.090301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854372 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.843251 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851412 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675406 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.764595 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.671337 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847390 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.817625 Mulliken charges: 1 1 C -0.044408 2 C -0.268017 3 C 0.216527 4 C -0.130768 5 C -0.069120 6 C -0.219998 7 H 0.188846 8 H 0.142670 9 H 0.163102 10 C -0.563147 11 C -0.090301 12 H 0.145628 13 H 0.156749 14 H 0.148588 15 O -0.675406 16 S 1.235405 17 O -0.671337 18 H 0.152610 19 H 0.182375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098262 2 C -0.104915 3 C 0.216527 4 C -0.130768 5 C 0.076509 6 C -0.063249 10 C -0.191926 11 C 0.210897 15 O -0.675406 16 S 1.235405 17 O -0.671337 APT charges: 1 1 C -0.044408 2 C -0.268017 3 C 0.216527 4 C -0.130768 5 C -0.069120 6 C -0.219998 7 H 0.188846 8 H 0.142670 9 H 0.163102 10 C -0.563147 11 C -0.090301 12 H 0.145628 13 H 0.156749 14 H 0.148588 15 O -0.675406 16 S 1.235405 17 O -0.671337 18 H 0.152610 19 H 0.182375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098262 2 C -0.104915 3 C 0.216527 4 C -0.130768 5 C 0.076509 6 C -0.063249 10 C -0.191926 11 C 0.210897 15 O -0.675406 16 S 1.235405 17 O -0.671337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9368 Y= 0.1743 Z= 0.1229 Tot= 3.9426 N-N= 3.375300257481D+02 E-N=-6.035703389804D+02 KE=-3.427893000571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159777 -0.913015 2 O -1.106267 -1.095818 3 O -1.064561 -0.871679 4 O -1.022404 -1.005484 5 O -0.998196 -1.002784 6 O -0.910695 -0.908636 7 O -0.855672 -0.859212 8 O -0.782130 -0.776777 9 O -0.747549 -0.693928 10 O -0.713728 -0.650509 11 O -0.641225 -0.622532 12 O -0.617702 -0.578398 13 O -0.598269 -0.609180 14 O -0.558334 -0.471891 15 O -0.544407 -0.471207 16 O -0.537073 -0.524013 17 O -0.534636 -0.404341 18 O -0.516586 -0.512715 19 O -0.516050 -0.439758 20 O -0.496094 -0.440817 21 O -0.482797 -0.446363 22 O -0.462669 -0.445680 23 O -0.441951 -0.440911 24 O -0.434311 -0.332092 25 O -0.418981 -0.267221 26 O -0.405240 -0.368476 27 O -0.384498 -0.360016 28 O -0.347317 -0.321578 29 O -0.307886 -0.304436 30 V -0.051187 -0.288479 31 V -0.005811 -0.218086 32 V 0.023020 -0.263318 33 V 0.032510 -0.166557 34 V 0.045253 -0.134389 35 V 0.084775 -0.224116 36 V 0.102207 -0.054527 37 V 0.132958 -0.213430 38 V 0.134618 -0.208723 39 V 0.150212 -0.227904 40 V 0.159829 -0.195781 41 V 0.171700 -0.211183 42 V 0.178698 -0.209825 43 V 0.184088 -0.210816 44 V 0.196402 -0.222285 45 V 0.200694 -0.240129 46 V 0.204713 -0.246022 47 V 0.206228 -0.242644 48 V 0.207091 -0.251634 49 V 0.213718 -0.222499 50 V 0.215840 -0.214271 51 V 0.217220 -0.228452 52 V 0.227973 -0.255758 53 V 0.282300 -0.070496 54 V 0.291001 -0.119052 55 V 0.298839 -0.095869 56 V 0.301415 -0.103287 57 V 0.333854 -0.034595 Total kinetic energy from orbitals=-3.427893000571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.225 13.690 106.597 -15.333 -1.793 38.042 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 0.000013982 0.000018889 -0.000011414 2 6 -0.000006046 -0.000022014 -0.000000880 3 6 -0.000054697 0.000050834 -0.000005188 4 6 -0.000019607 -0.000000426 -0.000003951 5 6 0.000030749 0.000036147 0.000001805 6 6 0.000002425 -0.000032309 -0.000003403 7 1 0.000009537 0.000029356 -0.000002871 8 1 0.000009440 -0.000011194 0.000001990 9 1 0.000001797 0.000002541 0.000006480 10 6 0.005138079 -0.002965445 0.006517252 11 6 -0.004005459 -0.001898507 -0.003920631 12 1 -0.000004095 -0.000008883 0.000024031 13 1 0.000007091 0.000004229 -0.000013817 14 1 -0.000007763 0.000002340 0.000001652 15 8 0.004025771 0.001929548 0.003916422 16 16 -0.005089990 0.002823518 -0.006511712 17 8 -0.000066991 0.000014245 0.000011134 18 1 -0.000000939 0.000005385 0.000010263 19 1 0.000016716 0.000021747 -0.000017163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006517252 RMS 0.001983517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007784075 RMS 0.000948900 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02501 0.00269 0.00619 0.00853 0.01066 Eigenvalues --- 0.01216 0.01511 0.01661 0.01922 0.02141 Eigenvalues --- 0.02227 0.02327 0.02371 0.02854 0.03042 Eigenvalues --- 0.03137 0.03637 0.04079 0.04624 0.05247 Eigenvalues --- 0.06274 0.06717 0.07967 0.08362 0.10317 Eigenvalues --- 0.10940 0.11055 0.11130 0.11290 0.14020 Eigenvalues --- 0.14823 0.15051 0.16465 0.24069 0.25688 Eigenvalues --- 0.26132 0.26215 0.27090 0.27219 0.27666 Eigenvalues --- 0.28003 0.31995 0.35814 0.39722 0.41678 Eigenvalues --- 0.44359 0.49905 0.58725 0.62249 0.63693 Eigenvalues --- 0.70502 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.71617 -0.37603 0.26689 0.23609 -0.19242 R20 D17 A22 R19 A28 1 -0.16591 -0.15264 0.10553 0.09755 -0.09753 RFO step: Lambda0=3.516474317D-05 Lambda=-3.21523995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.03383351 RMS(Int)= 0.00390591 Iteration 2 RMS(Cart)= 0.00523165 RMS(Int)= 0.00063497 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00063493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56316 0.00001 0.00000 -0.00430 -0.00428 2.55887 R2 2.73300 -0.00001 0.00000 0.00421 0.00422 2.73723 R3 2.06074 0.00001 0.00000 -0.00036 -0.00036 2.06038 R4 2.75146 0.00002 0.00000 0.00934 0.00934 2.76080 R5 2.05914 0.00000 0.00000 -0.00046 -0.00046 2.05868 R6 2.75197 -0.00011 0.00000 0.00787 0.00827 2.76025 R7 2.61710 -0.00034 0.00000 -0.02347 -0.02315 2.59395 R8 2.75790 0.00004 0.00000 0.00146 0.00144 2.75934 R9 2.58745 0.00018 0.00000 -0.00316 -0.00305 2.58440 R10 2.56015 0.00003 0.00000 -0.00221 -0.00221 2.55794 R11 2.06142 -0.00001 0.00000 -0.00026 -0.00026 2.06116 R12 2.05626 0.00001 0.00000 -0.00051 -0.00051 2.05574 R13 2.06379 0.00001 0.00000 -0.01111 -0.01111 2.05268 R14 4.08571 0.00778 0.00000 0.24078 0.24051 4.32622 R15 2.05629 -0.00003 0.00000 -0.00891 -0.00891 2.04737 R16 2.04747 0.00000 0.00000 -0.00003 -0.00003 2.04744 R17 4.15740 -0.00413 0.00000 -0.12381 -0.12392 4.03347 R18 2.04706 0.00018 0.00000 0.00062 0.00043 2.04748 R19 2.76016 0.00025 0.00000 -0.01336 -0.01376 2.74640 R20 4.23211 -0.00084 0.00000 -0.03695 -0.03676 4.19535 R21 2.71502 0.00006 0.00000 -0.01287 -0.01287 2.70216 A1 2.10825 -0.00002 0.00000 0.00072 0.00077 2.10901 A2 2.11980 0.00001 0.00000 0.00134 0.00132 2.12112 A3 2.05514 0.00001 0.00000 -0.00206 -0.00209 2.05305 A4 2.12135 -0.00001 0.00000 0.00141 0.00144 2.12280 A5 2.11575 0.00000 0.00000 0.00233 0.00231 2.11806 A6 2.04594 0.00000 0.00000 -0.00378 -0.00379 2.04215 A7 2.05529 0.00005 0.00000 -0.00411 -0.00421 2.05108 A8 2.10205 0.00022 0.00000 0.00074 0.00067 2.10271 A9 2.11841 -0.00027 0.00000 0.00363 0.00382 2.12224 A10 2.06092 -0.00004 0.00000 0.00030 0.00032 2.06124 A11 2.11580 0.00028 0.00000 -0.00319 -0.00320 2.11260 A12 2.10019 -0.00024 0.00000 0.00210 0.00209 2.10227 A13 2.12284 0.00002 0.00000 0.00121 0.00119 2.12403 A14 2.04300 -0.00002 0.00000 -0.00174 -0.00173 2.04126 A15 2.11732 0.00000 0.00000 0.00053 0.00054 2.11786 A16 2.09732 -0.00001 0.00000 0.00051 0.00053 2.09784 A17 2.05969 0.00000 0.00000 -0.00164 -0.00165 2.05804 A18 2.12617 0.00000 0.00000 0.00114 0.00113 2.12730 A19 2.11440 0.00018 0.00000 0.03020 0.02593 2.14034 A20 1.79527 -0.00129 0.00000 -0.05302 -0.05223 1.74304 A21 2.10266 0.00012 0.00000 0.02129 0.01911 2.12177 A22 1.59929 0.00006 0.00000 -0.06500 -0.06417 1.53513 A23 1.93008 -0.00007 0.00000 0.01668 0.01423 1.94430 A24 1.79835 0.00092 0.00000 -0.00597 -0.00565 1.79269 A25 2.13296 -0.00011 0.00000 0.00057 0.00093 2.13388 A26 1.63185 0.00053 0.00000 0.02118 0.02152 1.65337 A27 2.17011 -0.00010 0.00000 -0.00197 -0.00242 2.16769 A28 1.79631 -0.00103 0.00000 -0.03877 -0.03920 1.75711 A29 1.97674 0.00013 0.00000 -0.00053 -0.00071 1.97603 A30 2.08303 0.00097 0.00000 0.02882 0.02813 2.11115 A31 1.84167 0.00048 0.00000 0.02036 0.02048 1.86216 A32 1.72548 -0.00104 0.00000 -0.02458 -0.02521 1.70027 A33 1.75373 0.00060 0.00000 -0.01366 -0.01274 1.74099 A34 2.20248 0.00001 0.00000 0.03031 0.03026 2.23274 D1 -0.02165 0.00000 0.00000 0.00018 0.00022 -0.02143 D2 3.13820 0.00011 0.00000 0.00286 0.00294 3.14114 D3 3.12199 -0.00007 0.00000 -0.00090 -0.00090 3.12109 D4 -0.00134 0.00005 0.00000 0.00178 0.00181 0.00047 D5 0.00392 -0.00009 0.00000 -0.00078 -0.00080 0.00312 D6 -3.13346 -0.00004 0.00000 -0.00196 -0.00199 -3.13545 D7 -3.13965 -0.00003 0.00000 0.00027 0.00029 -3.13937 D8 0.00616 0.00002 0.00000 -0.00091 -0.00091 0.00525 D9 0.01425 0.00020 0.00000 0.00204 0.00204 0.01630 D10 3.02690 0.00016 0.00000 0.00460 0.00476 3.03166 D11 3.13829 0.00009 0.00000 -0.00048 -0.00050 3.13779 D12 -0.13225 0.00006 0.00000 0.00208 0.00221 -0.13003 D13 0.00961 -0.00029 0.00000 -0.00362 -0.00368 0.00593 D14 3.03130 -0.00029 0.00000 -0.01088 -0.01079 3.02050 D15 -3.00176 -0.00029 0.00000 -0.00597 -0.00617 -3.00793 D16 0.01992 -0.00029 0.00000 -0.01323 -0.01329 0.00664 D17 2.66036 0.00002 0.00000 0.08366 0.08451 2.74487 D18 -1.87904 -0.00069 0.00000 -0.01984 -0.02002 -1.89906 D19 0.10637 -0.00042 0.00000 -0.05600 -0.05661 0.04976 D20 -0.61491 0.00001 0.00000 0.08573 0.08673 -0.52819 D21 1.12888 -0.00070 0.00000 -0.01778 -0.01780 1.11108 D22 3.11428 -0.00042 0.00000 -0.05393 -0.05439 3.05989 D23 -0.02727 0.00021 0.00000 0.00318 0.00327 -0.02401 D24 3.12328 0.00010 0.00000 0.00346 0.00351 3.12679 D25 -3.05007 0.00017 0.00000 0.01074 0.01071 -3.03936 D26 0.10048 0.00007 0.00000 0.01102 0.01096 0.11144 D27 -2.89695 -0.00043 0.00000 -0.00639 -0.00669 -2.90364 D28 -1.01802 -0.00136 0.00000 -0.03878 -0.03930 -1.05731 D29 0.33888 0.00071 0.00000 0.02034 0.02015 0.35904 D30 0.12206 -0.00042 0.00000 -0.01394 -0.01410 0.10796 D31 2.00099 -0.00134 0.00000 -0.04634 -0.04671 1.95429 D32 -2.92529 0.00073 0.00000 0.01279 0.01274 -2.91255 D33 0.02091 -0.00001 0.00000 -0.00094 -0.00098 0.01993 D34 -3.12506 -0.00007 0.00000 0.00028 0.00025 -3.12481 D35 -3.13002 0.00009 0.00000 -0.00124 -0.00125 -3.13126 D36 0.00719 0.00004 0.00000 -0.00002 -0.00002 0.00718 D37 -0.85099 -0.00020 0.00000 -0.01939 -0.01993 -0.87092 D38 -3.11190 -0.00004 0.00000 -0.03813 -0.03911 3.13217 D39 1.28699 -0.00022 0.00000 -0.01623 -0.01491 1.27208 D40 -0.97392 -0.00006 0.00000 -0.03497 -0.03409 -1.00801 D41 -3.04892 -0.00017 0.00000 -0.01663 -0.01643 -3.06535 D42 0.97336 -0.00001 0.00000 -0.03537 -0.03561 0.93775 D43 1.01005 0.00022 0.00000 -0.00845 -0.00912 1.00093 D44 -3.10565 0.00003 0.00000 -0.01000 -0.01063 -3.11628 D45 -0.09925 -0.00003 0.00000 0.02153 0.02162 -0.07762 D46 1.82083 -0.00011 0.00000 -0.00382 -0.00405 1.81678 D47 -0.56627 -0.00027 0.00000 0.01036 0.01014 -0.55613 D48 1.35381 -0.00035 0.00000 -0.01500 -0.01554 1.33827 Item Value Threshold Converged? Maximum Force 0.007784 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.176755 0.001800 NO RMS Displacement 0.037160 0.001200 NO Predicted change in Energy=-1.765513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688699 -1.213087 -0.394059 2 6 0 1.508542 -1.569877 0.165864 3 6 0 0.557000 -0.572044 0.648853 4 6 0 0.914499 0.834988 0.487659 5 6 0 2.189616 1.152015 -0.149282 6 6 0 3.040536 0.182300 -0.558962 7 1 0 -1.274677 -0.344294 1.773675 8 1 0 3.405916 -1.959335 -0.736806 9 1 0 1.235176 -2.616663 0.293577 10 6 0 -0.684683 -0.952157 1.093745 11 6 0 0.021715 1.827844 0.783486 12 1 0 2.431355 2.208388 -0.273006 13 1 0 3.998025 0.415108 -1.019869 14 1 0 0.175633 2.854895 0.474692 15 8 0 -1.426114 1.196147 -0.651961 16 16 0 -1.977244 -0.148155 -0.616208 17 8 0 -3.268198 -0.556858 -0.156782 18 1 0 -0.839146 1.700306 1.428921 19 1 0 -0.975128 -1.994792 1.142290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354098 0.000000 3 C 2.458198 1.460952 0.000000 4 C 2.849530 2.497962 1.460661 0.000000 5 C 2.429548 2.823450 2.504962 1.460179 0.000000 6 C 1.448477 2.437724 2.862831 2.457936 1.353605 7 H 4.600241 3.439974 2.161513 2.799471 4.235331 8 H 1.090304 2.136942 3.458460 3.938873 3.391912 9 H 2.134385 1.089404 2.183256 3.471944 3.912801 10 C 3.696126 2.460239 1.372659 2.473583 3.772830 11 C 4.212680 3.759869 2.462543 1.367603 2.454913 12 H 3.433274 3.914010 3.477619 2.183046 1.090720 13 H 2.181052 3.397594 3.949652 3.457900 2.138059 14 H 4.859908 4.631482 3.452490 2.150841 2.710217 15 O 4.775208 4.114843 2.958270 2.628240 3.650773 16 S 4.791080 3.844949 2.863992 3.247656 4.389896 17 O 5.997629 4.893624 3.909145 4.455053 5.719094 18 H 4.925119 4.219128 2.778724 2.170258 3.459010 19 H 4.049082 2.702329 2.148281 3.465096 4.646091 6 7 8 9 10 6 C 0.000000 7 H 4.933514 0.000000 8 H 2.179847 5.551471 0.000000 9 H 3.438072 3.695093 2.491161 0.000000 10 C 4.230329 1.086230 4.593292 2.663964 0.000000 11 C 3.690970 2.716484 5.301587 4.633156 2.885075 12 H 2.134925 4.943658 4.305205 5.003296 4.644000 13 H 1.087851 6.015145 2.463472 4.306984 5.316439 14 H 4.052020 3.745072 5.922775 5.576144 3.951837 15 O 4.581211 2.877430 5.771723 4.744895 2.865732 16 S 5.028975 2.498722 5.680962 4.152214 2.289339 17 O 6.364607 2.783159 6.844499 4.972523 2.897349 18 H 4.616053 2.118709 6.008652 4.922198 2.678014 19 H 4.874377 1.792351 4.767160 2.447955 1.083422 11 12 13 14 15 11 C 0.000000 12 H 2.658449 0.000000 13 H 4.589003 2.495619 0.000000 14 H 1.083457 2.462784 4.774616 0.000000 15 O 2.134423 4.006034 5.492419 2.566396 0.000000 16 S 3.139992 5.010671 6.015317 3.852694 1.453330 17 O 4.170664 6.336008 7.381574 4.888639 2.590656 18 H 1.083482 3.721677 5.571941 1.809256 2.220085 19 H 3.966734 5.592308 5.934206 5.028857 3.688471 16 17 18 19 16 S 0.000000 17 O 1.429921 0.000000 18 H 2.982386 3.675532 0.000000 19 H 2.739821 3.002234 3.708692 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 2.701704 -1.171211 -0.431925 2 6 0 1.533593 -1.558587 0.132911 3 6 0 0.569344 -0.586353 0.642189 4 6 0 0.900310 0.829401 0.502074 5 6 0 2.163309 1.180045 -0.141359 6 6 0 3.027178 0.232864 -0.575898 7 1 0 -1.254945 -0.410715 1.788165 8 1 0 3.428605 -1.898533 -0.794390 9 1 0 1.280045 -2.612128 0.245011 10 6 0 -0.660997 -0.996164 1.092197 11 6 0 -0.006943 1.800927 0.823583 12 1 0 2.385105 2.242537 -0.249003 13 1 0 3.975831 0.490617 -1.041773 14 1 0 0.125753 2.835722 0.531230 15 8 0 -1.457397 1.168277 -0.608791 16 16 0 -1.984294 -0.186064 -0.591161 17 8 0 -3.263248 -0.625586 -0.126651 18 1 0 -0.859037 1.646961 1.474860 19 1 0 -0.932472 -2.044498 1.125379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261125 0.6902026 0.5906542 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 337.3401686534 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.013156 -0.000998 -0.005554 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.346731116088E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.000222771 0.000170412 -0.000090070 2 6 -0.000306832 0.000135172 0.000245071 3 6 0.001518083 0.000482796 -0.000900560 4 6 0.000357183 -0.000367335 0.000127318 5 6 -0.000207636 0.000029087 0.000055654 6 6 0.000027083 -0.000224106 -0.000041047 7 1 -0.000284463 0.000353452 0.000204386 8 1 -0.000007019 0.000007132 -0.000012010 9 1 0.000003378 -0.000000005 -0.000001515 10 6 0.000909955 -0.001617134 0.002661445 11 6 -0.000946158 -0.000190443 -0.000731363 12 1 0.000008000 -0.000002899 0.000030280 13 1 0.000004937 -0.000004816 0.000001785 14 1 0.000060761 0.000018219 0.000011049 15 8 0.000844522 0.000800247 0.000722873 16 16 -0.001830297 0.001128621 -0.002683682 17 8 -0.000347630 -0.000267861 0.000069242 18 1 -0.000014887 0.000052962 0.000027763 19 1 -0.000011753 -0.000503501 0.000303383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683682 RMS 0.000731271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214927 RMS 0.000391477 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.02533 0.00282 0.00622 0.00856 0.01066 Eigenvalues --- 0.01213 0.01493 0.01619 0.01914 0.02142 Eigenvalues --- 0.02225 0.02327 0.02374 0.02854 0.03042 Eigenvalues --- 0.03136 0.03624 0.04063 0.04607 0.05240 Eigenvalues --- 0.06272 0.06702 0.07819 0.08348 0.10315 Eigenvalues --- 0.10939 0.11052 0.11129 0.11276 0.14012 Eigenvalues --- 0.14823 0.15050 0.16464 0.24061 0.25687 Eigenvalues --- 0.26131 0.26215 0.27089 0.27216 0.27660 Eigenvalues --- 0.28003 0.31978 0.35773 0.39718 0.41672 Eigenvalues --- 0.44352 0.49894 0.58679 0.62225 0.63691 Eigenvalues --- 0.70499 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.70366 -0.39836 0.26280 0.23274 -0.20248 D17 R20 A22 R19 A28 1 -0.16225 -0.16192 0.10787 0.09801 -0.09347 RFO step: Lambda0=8.233375699D-06 Lambda=-4.54741273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032336 RMS(Int)= 0.00028528 Iteration 2 RMS(Cart)= 0.00028481 RMS(Int)= 0.00011053 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 0.00017 0.00000 -0.00013 -0.00012 2.55876 R2 2.73723 -0.00018 0.00000 -0.00020 -0.00018 2.73704 R3 2.06038 -0.00001 0.00000 -0.00024 -0.00024 2.06014 R4 2.76080 -0.00024 0.00000 0.00093 0.00093 2.76172 R5 2.05868 0.00000 0.00000 -0.00022 -0.00022 2.05846 R6 2.76025 -0.00021 0.00000 -0.00048 -0.00038 2.75987 R7 2.59395 0.00142 0.00000 -0.00281 -0.00274 2.59121 R8 2.75934 -0.00011 0.00000 -0.00167 -0.00168 2.75766 R9 2.58440 0.00043 0.00000 0.00310 0.00315 2.58754 R10 2.55794 0.00011 0.00000 0.00054 0.00054 2.55849 R11 2.06116 0.00000 0.00000 -0.00013 -0.00013 2.06103 R12 2.05574 0.00000 0.00000 -0.00024 -0.00024 2.05550 R13 2.05268 0.00048 0.00000 -0.00222 -0.00222 2.05046 R14 4.32622 0.00321 0.00000 0.09855 0.09847 4.42469 R15 2.04737 0.00050 0.00000 -0.00196 -0.00196 2.04541 R16 2.04744 0.00002 0.00000 0.00017 0.00017 2.04761 R17 4.03347 -0.00059 0.00000 -0.08269 -0.08273 3.95074 R18 2.04748 0.00008 0.00000 0.00038 0.00034 2.04782 R19 2.74640 0.00057 0.00000 -0.00119 -0.00130 2.74510 R20 4.19535 -0.00014 0.00000 -0.02088 -0.02082 4.17454 R21 2.70216 0.00041 0.00000 -0.00401 -0.00401 2.69815 A1 2.10901 -0.00006 0.00000 -0.00010 -0.00008 2.10893 A2 2.12112 0.00003 0.00000 0.00012 0.00012 2.12123 A3 2.05305 0.00002 0.00000 -0.00003 -0.00003 2.05302 A4 2.12280 0.00001 0.00000 -0.00017 -0.00018 2.12262 A5 2.11806 -0.00001 0.00000 0.00057 0.00057 2.11864 A6 2.04215 0.00000 0.00000 -0.00040 -0.00039 2.04175 A7 2.05108 0.00008 0.00000 -0.00025 -0.00027 2.05081 A8 2.10271 0.00004 0.00000 0.00060 0.00063 2.10335 A9 2.12224 -0.00011 0.00000 0.00002 0.00000 2.12224 A10 2.06124 -0.00002 0.00000 0.00052 0.00052 2.06175 A11 2.11260 0.00014 0.00000 -0.00212 -0.00216 2.11044 A12 2.10227 -0.00012 0.00000 0.00099 0.00102 2.10329 A13 2.12403 0.00003 0.00000 -0.00002 -0.00004 2.12400 A14 2.04126 -0.00002 0.00000 0.00032 0.00032 2.04158 A15 2.11786 -0.00001 0.00000 -0.00031 -0.00030 2.11756 A16 2.09784 -0.00004 0.00000 0.00002 0.00003 2.09787 A17 2.05804 0.00001 0.00000 0.00003 0.00002 2.05806 A18 2.12730 0.00002 0.00000 -0.00004 -0.00005 2.12725 A19 2.14034 0.00001 0.00000 0.00612 0.00542 2.14575 A20 1.74304 -0.00039 0.00000 -0.02221 -0.02210 1.72093 A21 2.12177 0.00001 0.00000 0.00622 0.00612 2.12788 A22 1.53513 -0.00009 0.00000 -0.02705 -0.02700 1.50813 A23 1.94430 -0.00001 0.00000 0.00454 0.00438 1.94869 A24 1.79269 0.00050 0.00000 0.00930 0.00930 1.80199 A25 2.13388 -0.00009 0.00000 -0.00123 -0.00114 2.13274 A26 1.65337 0.00037 0.00000 0.01583 0.01589 1.66927 A27 2.16769 0.00004 0.00000 -0.00225 -0.00246 2.16524 A28 1.75711 -0.00033 0.00000 -0.02550 -0.02561 1.73150 A29 1.97603 0.00003 0.00000 0.00140 0.00132 1.97735 A30 2.11115 0.00030 0.00000 0.01523 0.01496 2.12612 A31 1.86216 0.00021 0.00000 0.01430 0.01445 1.87661 A32 1.70027 -0.00036 0.00000 -0.01267 -0.01286 1.68742 A33 1.74099 0.00010 0.00000 -0.00566 -0.00544 1.73554 A34 2.23274 0.00018 0.00000 0.01452 0.01455 2.24729 D1 -0.02143 0.00002 0.00000 0.00114 0.00115 -0.02028 D2 3.14114 0.00004 0.00000 0.00087 0.00089 -3.14116 D3 3.12109 0.00000 0.00000 0.00103 0.00103 3.12211 D4 0.00047 0.00002 0.00000 0.00075 0.00076 0.00123 D5 0.00312 -0.00002 0.00000 0.00130 0.00129 0.00441 D6 -3.13545 -0.00002 0.00000 0.00024 0.00023 -3.13522 D7 -3.13937 0.00000 0.00000 0.00141 0.00141 -3.13796 D8 0.00525 0.00000 0.00000 0.00035 0.00035 0.00561 D9 0.01630 0.00002 0.00000 -0.00473 -0.00473 0.01157 D10 3.03166 0.00008 0.00000 -0.00155 -0.00150 3.03016 D11 3.13779 0.00000 0.00000 -0.00446 -0.00447 3.13332 D12 -0.13003 0.00007 0.00000 -0.00128 -0.00124 -0.13127 D13 0.00593 -0.00005 0.00000 0.00588 0.00586 0.01179 D14 3.02050 -0.00006 0.00000 0.00046 0.00048 3.02098 D15 -3.00793 -0.00013 0.00000 0.00261 0.00254 -3.00539 D16 0.00664 -0.00014 0.00000 -0.00281 -0.00284 0.00380 D17 2.74487 0.00002 0.00000 0.02986 0.02991 2.77478 D18 -1.89906 -0.00034 0.00000 -0.01599 -0.01600 -1.91505 D19 0.04976 0.00001 0.00000 -0.01790 -0.01795 0.03181 D20 -0.52819 0.00011 0.00000 0.03316 0.03326 -0.49492 D21 1.11108 -0.00026 0.00000 -0.01269 -0.01265 1.09843 D22 3.05989 0.00009 0.00000 -0.01461 -0.01460 3.04529 D23 -0.02401 0.00006 0.00000 -0.00375 -0.00372 -0.02773 D24 3.12679 0.00004 0.00000 -0.00208 -0.00206 3.12473 D25 -3.03936 0.00004 0.00000 0.00188 0.00188 -3.03748 D26 0.11144 0.00002 0.00000 0.00355 0.00354 0.11497 D27 -2.90364 -0.00018 0.00000 0.00318 0.00310 -2.90054 D28 -1.05731 -0.00034 0.00000 -0.01730 -0.01746 -1.07478 D29 0.35904 0.00013 0.00000 0.02556 0.02549 0.38452 D30 0.10796 -0.00018 0.00000 -0.00242 -0.00246 0.10551 D31 1.95429 -0.00034 0.00000 -0.02289 -0.02302 1.93127 D32 -2.91255 0.00013 0.00000 0.01997 0.01994 -2.89262 D33 0.01993 -0.00002 0.00000 0.00009 0.00008 0.02001 D34 -3.12481 -0.00002 0.00000 0.00119 0.00118 -3.12363 D35 -3.13126 0.00000 0.00000 -0.00165 -0.00165 -3.13291 D36 0.00718 0.00000 0.00000 -0.00055 -0.00055 0.00663 D37 -0.87092 0.00003 0.00000 -0.01644 -0.01649 -0.88742 D38 3.13217 -0.00007 0.00000 -0.02580 -0.02599 3.10619 D39 1.27208 0.00000 0.00000 -0.01674 -0.01639 1.25569 D40 -1.00801 -0.00011 0.00000 -0.02609 -0.02588 -1.03389 D41 -3.06535 -0.00001 0.00000 -0.01779 -0.01770 -3.08304 D42 0.93775 -0.00011 0.00000 -0.02714 -0.02719 0.91056 D43 1.00093 0.00002 0.00000 -0.01501 -0.01514 0.98579 D44 -3.11628 -0.00004 0.00000 -0.01761 -0.01782 -3.13410 D45 -0.07762 0.00011 0.00000 0.02066 0.02076 -0.05687 D46 1.81678 0.00000 0.00000 0.00796 0.00795 1.82473 D47 -0.55613 0.00003 0.00000 0.01114 0.01109 -0.54504 D48 1.33827 -0.00008 0.00000 -0.00156 -0.00172 1.33655 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.095713 0.001800 NO RMS Displacement 0.020395 0.001200 NO Predicted change in Energy=-2.299040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690513 -1.215154 -0.392597 2 6 0 1.516614 -1.575292 0.178082 3 6 0 0.561514 -0.579466 0.659671 4 6 0 0.911758 0.828203 0.490142 5 6 0 2.178777 1.148573 -0.159135 6 6 0 3.032373 0.181133 -0.569569 7 1 0 -1.278792 -0.345706 1.770687 8 1 0 3.409975 -1.959155 -0.735130 9 1 0 1.250509 -2.622540 0.315952 10 6 0 -0.674186 -0.962633 1.114031 11 6 0 0.012453 1.817521 0.785774 12 1 0 2.413973 2.205420 -0.290571 13 1 0 3.984901 0.416710 -1.038966 14 1 0 0.157936 2.843492 0.469074 15 8 0 -1.411580 1.229873 -0.627588 16 16 0 -1.971612 -0.110430 -0.638911 17 8 0 -3.261820 -0.543791 -0.207431 18 1 0 -0.831542 1.690753 1.453549 19 1 0 -0.970240 -2.002783 1.158765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354036 0.000000 3 C 2.458455 1.461442 0.000000 4 C 2.849299 2.498003 1.460460 0.000000 5 C 2.429730 2.823406 2.504417 1.459292 0.000000 6 C 1.448381 2.437527 2.862636 2.457376 1.353892 7 H 4.603380 3.444207 2.162343 2.795776 4.232241 8 H 1.090179 2.136849 3.458719 3.938494 3.391989 9 H 2.134570 1.089288 2.183347 3.471703 3.912632 10 C 3.695253 2.459869 1.371209 2.472155 3.770615 11 C 4.213986 3.760714 2.462300 1.369269 2.456278 12 H 3.433251 3.913908 3.477090 2.182404 1.090650 13 H 2.180874 3.397310 3.949343 3.457124 2.138179 14 H 4.860970 4.632098 3.451934 2.151762 2.711309 15 O 4.781270 4.134292 2.970496 2.609322 3.621701 16 S 4.797551 3.870532 2.884968 3.235679 4.363600 17 O 5.992935 4.903676 3.920589 4.448340 5.697940 18 H 4.925182 4.219917 2.779342 2.170539 3.457850 19 H 4.053171 2.707200 2.149697 3.464600 4.645881 6 7 8 9 10 6 C 0.000000 7 H 4.933609 0.000000 8 H 2.179639 5.555795 0.000000 9 H 3.437990 3.701025 2.491615 0.000000 10 C 4.228628 1.085055 4.592692 2.663958 0.000000 11 C 3.692511 2.704980 5.302790 4.633320 2.882444 12 H 2.134946 4.938981 4.305036 5.003071 4.641788 13 H 1.087722 6.015138 2.463247 4.306941 5.314609 14 H 4.053310 3.732206 5.923789 5.576259 3.949048 15 O 4.566393 2.872595 5.781769 4.776826 2.895526 16 S 5.012952 2.518237 5.691091 4.195775 2.341446 17 O 6.346142 2.807951 6.840655 4.995622 2.935564 18 H 4.615387 2.108974 6.008544 4.922759 2.679643 19 H 4.876222 1.793197 4.772318 2.454823 1.082387 11 12 13 14 15 11 C 0.000000 12 H 2.660128 0.000000 13 H 4.590456 2.495475 0.000000 14 H 1.083549 2.464529 4.775890 0.000000 15 O 2.090644 3.962339 5.472885 2.503959 0.000000 16 S 3.111790 4.971706 5.993160 3.806345 1.452645 17 O 4.157296 6.307114 7.357239 4.860665 2.597268 18 H 1.083661 3.720242 5.570811 1.810266 2.209069 19 H 3.962263 5.591283 5.936109 5.023428 3.719664 16 17 18 19 16 S 0.000000 17 O 1.427799 0.000000 18 H 2.987040 3.695712 0.000000 19 H 2.795601 3.040803 3.707875 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 2.711783 -1.148611 -0.448356 2 6 0 1.556791 -1.556637 0.128636 3 6 0 0.581143 -0.601174 0.649224 4 6 0 0.889257 0.819803 0.511982 5 6 0 2.137308 1.192773 -0.145890 6 6 0 3.011731 0.260946 -0.593223 7 1 0 -1.248821 -0.448677 1.791023 8 1 0 3.446843 -1.862735 -0.820115 9 1 0 1.322200 -2.614246 0.242557 10 6 0 -0.636648 -1.030958 1.110188 11 6 0 -0.033118 1.775163 0.845762 12 1 0 2.340829 2.258928 -0.252705 13 1 0 3.950417 0.535585 -1.069229 14 1 0 0.078934 2.812709 0.554178 15 8 0 -1.460285 1.184037 -0.562979 16 16 0 -1.982577 -0.170908 -0.601875 17 8 0 -3.253768 -0.651806 -0.164357 18 1 0 -0.863524 1.607202 1.521437 19 1 0 -0.902712 -2.079915 1.131608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097213 0.6912599 0.5922027 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 337.3183000843 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007324 -0.000365 -0.003384 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.371979524857E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045035 0.000063937 -0.000025519 2 6 -0.000106552 0.000085571 0.000111524 3 6 0.000519704 0.000167590 -0.000196038 4 6 0.000183113 -0.000294843 0.000012466 5 6 -0.000090849 -0.000019450 0.000044263 6 6 0.000011069 -0.000067631 -0.000005919 7 1 -0.000081503 0.000048774 0.000201512 8 1 -0.000002113 0.000001161 -0.000003495 9 1 0.000004727 0.000003486 -0.000001830 10 6 0.000086683 -0.000296385 0.000309654 11 6 -0.000052803 0.000134831 -0.000026287 12 1 -0.000000412 -0.000003220 0.000001806 13 1 -0.000003053 -0.000002397 0.000001939 14 1 0.000143732 0.000082341 0.000094647 15 8 -0.000048616 0.000302308 -0.000196056 16 16 -0.000523248 0.000112506 -0.000709336 17 8 -0.000180944 -0.000068602 0.000022620 18 1 -0.000046021 0.000013629 0.000101353 19 1 0.000142053 -0.000263605 0.000262696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709336 RMS 0.000184508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934176 RMS 0.000132029 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.02538 0.00320 0.00625 0.00858 0.01066 Eigenvalues --- 0.01215 0.01412 0.01594 0.01906 0.02141 Eigenvalues --- 0.02224 0.02328 0.02376 0.02854 0.03042 Eigenvalues --- 0.03132 0.03608 0.04040 0.04592 0.05234 Eigenvalues --- 0.06269 0.06683 0.07693 0.08325 0.10314 Eigenvalues --- 0.10939 0.11048 0.11127 0.11261 0.14005 Eigenvalues --- 0.14823 0.15049 0.16463 0.24046 0.25687 Eigenvalues --- 0.26130 0.26215 0.27086 0.27212 0.27655 Eigenvalues --- 0.28003 0.31953 0.35735 0.39716 0.41662 Eigenvalues --- 0.44342 0.49882 0.58660 0.62200 0.63690 Eigenvalues --- 0.70496 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.67645 -0.43414 0.25387 0.22608 -0.21779 D17 R20 A22 R19 A28 1 -0.17629 -0.15478 0.11807 0.09906 -0.08521 RFO step: Lambda0=7.345361926D-06 Lambda=-2.11004107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437922 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00003 0.00000 0.00038 0.00038 2.55914 R2 2.73704 -0.00008 0.00000 -0.00065 -0.00065 2.73639 R3 2.06014 0.00000 0.00000 -0.00003 -0.00003 2.06011 R4 2.76172 -0.00013 0.00000 -0.00064 -0.00064 2.76109 R5 2.05846 0.00000 0.00000 -0.00005 -0.00005 2.05841 R6 2.75987 -0.00014 0.00000 -0.00171 -0.00171 2.75816 R7 2.59121 0.00040 0.00000 0.00117 0.00117 2.59238 R8 2.75766 -0.00007 0.00000 -0.00093 -0.00093 2.75674 R9 2.58754 0.00024 0.00000 0.00202 0.00203 2.58957 R10 2.55849 0.00001 0.00000 0.00047 0.00047 2.55895 R11 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R12 2.05550 0.00000 0.00000 -0.00008 -0.00008 2.05542 R13 2.05046 0.00020 0.00000 0.00017 0.00017 2.05063 R14 4.42469 0.00093 0.00000 0.01303 0.01303 4.43773 R15 2.04541 0.00023 0.00000 0.00034 0.00034 2.04575 R16 2.04761 0.00007 0.00000 0.00036 0.00036 2.04797 R17 3.95074 0.00024 0.00000 -0.02153 -0.02153 3.92922 R18 2.04782 0.00007 0.00000 0.00042 0.00042 2.04824 R19 2.74510 0.00040 0.00000 0.00201 0.00201 2.74711 R20 4.17454 0.00008 0.00000 -0.00342 -0.00343 4.17111 R21 2.69815 0.00019 0.00000 0.00010 0.00010 2.69825 A1 2.10893 -0.00002 0.00000 -0.00015 -0.00015 2.10878 A2 2.12123 0.00001 0.00000 -0.00012 -0.00012 2.12111 A3 2.05302 0.00001 0.00000 0.00026 0.00026 2.05329 A4 2.12262 0.00001 0.00000 -0.00013 -0.00013 2.12249 A5 2.11864 -0.00001 0.00000 -0.00015 -0.00015 2.11849 A6 2.04175 0.00000 0.00000 0.00029 0.00029 2.04204 A7 2.05081 0.00003 0.00000 0.00023 0.00023 2.05104 A8 2.10335 -0.00003 0.00000 -0.00025 -0.00025 2.10310 A9 2.12224 0.00001 0.00000 0.00015 0.00015 2.12239 A10 2.06175 0.00000 0.00000 0.00033 0.00033 2.06208 A11 2.11044 0.00007 0.00000 -0.00013 -0.00013 2.11031 A12 2.10329 -0.00006 0.00000 -0.00031 -0.00031 2.10298 A13 2.12400 0.00002 0.00000 -0.00009 -0.00009 2.12390 A14 2.04158 -0.00001 0.00000 0.00037 0.00037 2.04195 A15 2.11756 -0.00001 0.00000 -0.00028 -0.00028 2.11728 A16 2.09787 -0.00003 0.00000 -0.00022 -0.00022 2.09766 A17 2.05806 0.00001 0.00000 0.00031 0.00031 2.05837 A18 2.12725 0.00002 0.00000 -0.00009 -0.00009 2.12716 A19 2.14575 -0.00001 0.00000 0.00071 0.00071 2.14646 A20 1.72093 0.00001 0.00000 -0.00199 -0.00199 1.71895 A21 2.12788 -0.00008 0.00000 -0.00081 -0.00081 2.12708 A22 1.50813 0.00000 0.00000 -0.00267 -0.00266 1.50547 A23 1.94869 0.00000 0.00000 -0.00074 -0.00074 1.94795 A24 1.80199 0.00024 0.00000 0.00718 0.00718 1.80917 A25 2.13274 -0.00004 0.00000 -0.00144 -0.00145 2.13130 A26 1.66927 0.00014 0.00000 0.00341 0.00342 1.67268 A27 2.16524 0.00002 0.00000 -0.00056 -0.00058 2.16466 A28 1.73150 0.00003 0.00000 -0.00266 -0.00266 1.72884 A29 1.97735 0.00001 0.00000 0.00082 0.00081 1.97816 A30 2.12612 0.00000 0.00000 0.00231 0.00230 2.12841 A31 1.87661 0.00002 0.00000 0.00075 0.00076 1.87737 A32 1.68742 -0.00009 0.00000 -0.00164 -0.00164 1.68578 A33 1.73554 0.00005 0.00000 -0.00047 -0.00047 1.73507 A34 2.24729 0.00007 0.00000 0.00032 0.00032 2.24761 D1 -0.02028 0.00002 0.00000 0.00024 0.00024 -0.02004 D2 -3.14116 0.00002 0.00000 -0.00012 -0.00012 -3.14128 D3 3.12211 0.00001 0.00000 0.00029 0.00029 3.12240 D4 0.00123 0.00001 0.00000 -0.00007 -0.00007 0.00116 D5 0.00441 -0.00001 0.00000 0.00050 0.00050 0.00491 D6 -3.13522 -0.00001 0.00000 0.00042 0.00042 -3.13479 D7 -3.13796 0.00001 0.00000 0.00045 0.00045 -3.13750 D8 0.00561 0.00000 0.00000 0.00038 0.00038 0.00598 D9 0.01157 -0.00001 0.00000 -0.00172 -0.00172 0.00985 D10 3.03016 0.00004 0.00000 -0.00048 -0.00048 3.02968 D11 3.13332 -0.00001 0.00000 -0.00138 -0.00138 3.13194 D12 -0.13127 0.00004 0.00000 -0.00014 -0.00014 -0.13141 D13 0.01179 -0.00001 0.00000 0.00244 0.00245 0.01423 D14 3.02098 0.00001 0.00000 0.00155 0.00155 3.02253 D15 -3.00539 -0.00006 0.00000 0.00123 0.00123 -3.00417 D16 0.00380 -0.00004 0.00000 0.00033 0.00033 0.00413 D17 2.77478 -0.00012 0.00000 -0.00221 -0.00221 2.77257 D18 -1.91505 -0.00011 0.00000 -0.00660 -0.00660 -1.92165 D19 0.03181 0.00016 0.00000 0.00058 0.00058 0.03239 D20 -0.49492 -0.00006 0.00000 -0.00092 -0.00092 -0.49584 D21 1.09843 -0.00006 0.00000 -0.00531 -0.00531 1.09312 D22 3.04529 0.00021 0.00000 0.00187 0.00187 3.04716 D23 -0.02773 0.00002 0.00000 -0.00183 -0.00183 -0.02956 D24 3.12473 0.00001 0.00000 -0.00148 -0.00148 3.12324 D25 -3.03748 -0.00001 0.00000 -0.00095 -0.00095 -3.03843 D26 0.11497 -0.00002 0.00000 -0.00060 -0.00061 0.11437 D27 -2.90054 -0.00015 0.00000 -0.00201 -0.00201 -2.90255 D28 -1.07478 -0.00003 0.00000 -0.00330 -0.00331 -1.07808 D29 0.38452 -0.00003 0.00000 0.00857 0.00857 0.39310 D30 0.10551 -0.00013 0.00000 -0.00288 -0.00288 0.10263 D31 1.93127 -0.00001 0.00000 -0.00417 -0.00417 1.92709 D32 -2.89262 -0.00001 0.00000 0.00770 0.00771 -2.88491 D33 0.02001 -0.00001 0.00000 0.00033 0.00032 0.02034 D34 -3.12363 -0.00001 0.00000 0.00041 0.00041 -3.12322 D35 -3.13291 -0.00001 0.00000 -0.00003 -0.00003 -3.13294 D36 0.00663 0.00000 0.00000 0.00005 0.00005 0.00668 D37 -0.88742 0.00006 0.00000 0.00155 0.00155 -0.88587 D38 3.10619 0.00001 0.00000 0.00188 0.00188 3.10806 D39 1.25569 0.00006 0.00000 0.00185 0.00186 1.25755 D40 -1.03389 0.00000 0.00000 0.00218 0.00219 -1.03171 D41 -3.08304 0.00006 0.00000 0.00066 0.00066 -3.08239 D42 0.91056 0.00000 0.00000 0.00099 0.00099 0.91154 D43 0.98579 -0.00007 0.00000 0.00070 0.00070 0.98650 D44 -3.13410 -0.00007 0.00000 -0.00051 -0.00052 -3.13462 D45 -0.05687 0.00002 0.00000 -0.00085 -0.00085 -0.05772 D46 1.82473 0.00003 0.00000 -0.00280 -0.00280 1.82192 D47 -0.54504 0.00000 0.00000 -0.00181 -0.00181 -0.54685 D48 1.33655 0.00001 0.00000 -0.00376 -0.00376 1.33279 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.019015 0.001800 NO RMS Displacement 0.004378 0.001200 NO Predicted change in Energy=-6.884995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692462 -1.215221 -0.390870 2 6 0 1.518907 -1.576291 0.180410 3 6 0 0.562134 -0.581233 0.659235 4 6 0 0.910425 0.825860 0.488671 5 6 0 2.175973 1.147640 -0.161673 6 6 0 3.031602 0.181017 -0.570617 7 1 0 -1.279600 -0.350172 1.770493 8 1 0 3.413217 -1.958748 -0.731656 9 1 0 1.254744 -2.623738 0.320284 10 6 0 -0.673706 -0.965941 1.113786 11 6 0 0.009096 1.814962 0.783830 12 1 0 2.409240 2.204638 -0.295237 13 1 0 3.983498 0.417765 -1.040614 14 1 0 0.155458 2.841019 0.467171 15 8 0 -1.407723 1.236964 -0.623947 16 16 0 -1.972927 -0.102253 -0.641431 17 8 0 -3.264007 -0.533728 -0.210496 18 1 0 -0.830314 1.689168 1.457901 19 1 0 -0.966955 -2.006981 1.160588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354239 0.000000 3 C 2.458243 1.461106 0.000000 4 C 2.848729 2.497120 1.459558 0.000000 5 C 2.429486 2.822864 2.503471 1.458801 0.000000 6 C 1.448035 2.437297 2.862137 2.457092 1.354140 7 H 4.604028 3.444325 2.163393 2.796843 4.232929 8 H 1.090163 2.136948 3.458439 3.937919 3.391946 9 H 2.134642 1.089262 2.183215 3.470827 3.912064 10 C 3.695567 2.459933 1.371830 2.472001 3.770237 11 C 4.214544 3.760883 2.462341 1.370341 2.456553 12 H 3.432898 3.913356 3.476189 2.182197 1.090640 13 H 2.180729 3.397258 3.948823 3.456737 2.138317 14 H 4.860628 4.631831 3.451678 2.152046 2.710251 15 O 4.783205 4.138425 2.971992 2.603985 3.614493 16 S 4.802846 3.878288 2.889237 3.232993 4.359561 17 O 5.998040 4.910806 3.924034 4.445582 5.694099 18 H 4.925787 4.220669 2.780557 2.171377 3.457461 19 H 4.052806 2.706613 2.149937 3.464249 4.645213 6 7 8 9 10 6 C 0.000000 7 H 4.934513 0.000000 8 H 2.179485 5.556150 0.000000 9 H 3.437671 3.700691 2.491545 0.000000 10 C 4.228715 1.085147 4.592849 2.663993 0.000000 11 C 3.693216 2.705927 5.303359 4.633419 2.882448 12 H 2.134996 4.939821 4.304905 5.002494 4.641386 13 H 1.087682 6.015999 2.463429 4.306841 5.314661 14 H 4.052755 3.733864 5.923508 5.576162 3.949502 15 O 4.563494 2.875545 5.784950 4.783861 2.900222 16 S 5.013040 2.521814 5.697829 4.207213 2.348344 17 O 6.346278 2.809961 6.847453 5.006893 2.941121 18 H 4.615604 2.111511 6.009077 4.923698 2.681892 19 H 4.875742 1.792972 4.771669 2.454067 1.082567 11 12 13 14 15 11 C 0.000000 12 H 2.660249 0.000000 13 H 4.590929 2.495354 0.000000 14 H 1.083738 2.462881 4.774879 0.000000 15 O 2.079253 3.951411 5.469000 2.491398 0.000000 16 S 3.104109 4.964371 5.992392 3.797614 1.453707 17 O 4.149485 6.300124 7.356681 4.851896 2.598477 18 H 1.083884 3.719396 5.570621 1.811091 2.207256 19 H 3.962558 5.590693 5.935626 5.024315 3.728542 16 17 18 19 16 S 0.000000 17 O 1.427853 0.000000 18 H 2.986963 3.694276 0.000000 19 H 2.808423 3.053980 3.710604 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 2.717333 -1.141263 -0.450672 2 6 0 1.564071 -1.555560 0.125790 3 6 0 0.584067 -0.605464 0.647078 4 6 0 0.886027 0.816258 0.513532 5 6 0 2.131283 1.196500 -0.144387 6 6 0 3.010349 0.269595 -0.593591 7 1 0 -1.247385 -0.464942 1.790014 8 1 0 3.455694 -1.851506 -0.823276 9 1 0 1.334589 -2.614428 0.238168 10 6 0 -0.632429 -1.041923 1.107032 11 6 0 -0.041085 1.767509 0.850310 12 1 0 2.329683 2.263755 -0.249748 13 1 0 3.947427 0.549761 -1.069452 14 1 0 0.068725 2.806472 0.562233 15 8 0 -1.459877 1.186661 -0.554302 16 16 0 -1.983495 -0.168570 -0.603697 17 8 0 -3.254096 -0.652798 -0.167971 18 1 0 -0.866178 1.595768 1.531874 19 1 0 -0.892548 -2.092585 1.126979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0103555 0.6910284 0.5920514 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 337.3158795127 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002167 -0.000008 -0.000892 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372745581382E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000009202 -0.000008099 0.000003641 2 6 0.000003981 0.000000193 -0.000015500 3 6 -0.000047178 -0.000000870 0.000072094 4 6 0.000035520 -0.000063878 -0.000012555 5 6 -0.000005519 -0.000005974 0.000011145 6 6 0.000005275 0.000010014 -0.000001595 7 1 0.000014361 -0.000010190 -0.000007046 8 1 0.000000325 0.000000076 0.000001329 9 1 0.000000802 0.000001355 0.000000673 10 6 0.000050696 0.000015023 -0.000008207 11 6 -0.000026927 0.000015042 -0.000020909 12 1 -0.000000264 -0.000000618 -0.000001474 13 1 -0.000001911 -0.000000090 0.000000514 14 1 0.000027311 0.000028812 0.000036256 15 8 -0.000032222 0.000040735 -0.000061009 16 16 -0.000084089 -0.000003518 -0.000053051 17 8 -0.000007839 0.000019721 -0.000014186 18 1 0.000005453 -0.000006386 0.000019659 19 1 0.000071428 -0.000031348 0.000050221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084089 RMS 0.000028779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129321 RMS 0.000022158 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.02274 0.00332 0.00622 0.00858 0.01066 Eigenvalues --- 0.01210 0.01329 0.01599 0.01893 0.02141 Eigenvalues --- 0.02225 0.02328 0.02375 0.02854 0.03041 Eigenvalues --- 0.03110 0.03525 0.03988 0.04585 0.05234 Eigenvalues --- 0.06259 0.06630 0.07559 0.08315 0.10312 Eigenvalues --- 0.10939 0.11045 0.11126 0.11252 0.14001 Eigenvalues --- 0.14823 0.15048 0.16463 0.24040 0.25686 Eigenvalues --- 0.26129 0.26215 0.27084 0.27211 0.27652 Eigenvalues --- 0.28003 0.31929 0.35728 0.39714 0.41656 Eigenvalues --- 0.44339 0.49880 0.58654 0.62194 0.63689 Eigenvalues --- 0.70496 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 -0.65327 -0.45716 0.24651 -0.23150 0.22209 D17 R20 A22 R19 R7 1 -0.18527 -0.15169 0.12853 0.10149 0.08494 RFO step: Lambda0=2.568505919D-07 Lambda=-8.31180246D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094708 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 -0.00001 0.00000 0.00002 0.00002 2.55916 R2 2.73639 0.00000 0.00000 -0.00005 -0.00005 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00002 0.00002 2.76111 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75816 -0.00003 0.00000 -0.00029 -0.00029 2.75787 R7 2.59238 -0.00007 0.00000 -0.00004 -0.00004 2.59235 R8 2.75674 -0.00001 0.00000 -0.00016 -0.00016 2.75658 R9 2.58957 0.00005 0.00000 0.00035 0.00035 2.58992 R10 2.55895 0.00000 0.00000 0.00005 0.00005 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R13 2.05063 -0.00002 0.00000 -0.00014 -0.00014 2.05049 R14 4.43773 0.00013 0.00000 0.00164 0.00164 4.43936 R15 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R16 2.04797 0.00002 0.00000 0.00008 0.00008 2.04805 R17 3.92922 0.00004 0.00000 -0.00332 -0.00332 3.92589 R18 2.04824 0.00000 0.00000 0.00007 0.00007 2.04831 R19 2.74711 0.00004 0.00000 0.00037 0.00037 2.74748 R20 4.17111 0.00002 0.00000 -0.00003 -0.00003 4.17108 R21 2.69825 0.00000 0.00000 -0.00001 -0.00001 2.69824 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12110 A3 2.05329 0.00000 0.00000 0.00002 0.00002 2.05330 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11849 0.00000 0.00000 -0.00002 -0.00002 2.11846 A6 2.04204 0.00000 0.00000 0.00002 0.00002 2.04206 A7 2.05104 0.00000 0.00000 -0.00006 -0.00006 2.05097 A8 2.10310 -0.00001 0.00000 -0.00006 -0.00006 2.10304 A9 2.12239 0.00001 0.00000 0.00012 0.00012 2.12251 A10 2.06208 0.00001 0.00000 0.00015 0.00015 2.06224 A11 2.11031 0.00000 0.00000 -0.00015 -0.00015 2.11017 A12 2.10298 0.00000 0.00000 0.00000 0.00000 2.10298 A13 2.12390 0.00000 0.00000 -0.00003 -0.00003 2.12387 A14 2.04195 0.00000 0.00000 0.00006 0.00006 2.04201 A15 2.11728 0.00000 0.00000 -0.00003 -0.00003 2.11725 A16 2.09766 -0.00001 0.00000 -0.00006 -0.00006 2.09759 A17 2.05837 0.00000 0.00000 0.00005 0.00005 2.05842 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14646 0.00000 0.00000 0.00016 0.00016 2.14662 A20 1.71895 0.00003 0.00000 -0.00002 -0.00002 1.71892 A21 2.12708 -0.00004 0.00000 -0.00058 -0.00058 2.12650 A22 1.50547 -0.00002 0.00000 -0.00071 -0.00071 1.50476 A23 1.94795 0.00002 0.00000 0.00005 0.00005 1.94800 A24 1.80917 0.00005 0.00000 0.00179 0.00179 1.81097 A25 2.13130 0.00000 0.00000 -0.00011 -0.00011 2.13119 A26 1.67268 0.00003 0.00000 0.00039 0.00039 1.67307 A27 2.16466 -0.00001 0.00000 -0.00026 -0.00026 2.16440 A28 1.72884 0.00001 0.00000 0.00015 0.00015 1.72898 A29 1.97816 0.00000 0.00000 0.00008 0.00008 1.97823 A30 2.12841 -0.00002 0.00000 -0.00007 -0.00007 2.12834 A31 1.87737 -0.00002 0.00000 -0.00091 -0.00091 1.87645 A32 1.68578 -0.00001 0.00000 0.00003 0.00002 1.68580 A33 1.73507 0.00003 0.00000 0.00031 0.00031 1.73538 A34 2.24761 -0.00001 0.00000 -0.00048 -0.00048 2.24714 D1 -0.02004 0.00000 0.00000 -0.00008 -0.00008 -0.02012 D2 -3.14128 0.00000 0.00000 -0.00003 -0.00003 -3.14132 D3 3.12240 0.00000 0.00000 -0.00006 -0.00006 3.12233 D4 0.00116 0.00000 0.00000 -0.00002 -0.00002 0.00114 D5 0.00491 0.00000 0.00000 -0.00004 -0.00004 0.00486 D6 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D7 -3.13750 0.00000 0.00000 -0.00006 -0.00006 -3.13756 D8 0.00598 0.00000 0.00000 -0.00001 -0.00001 0.00597 D9 0.00985 0.00000 0.00000 0.00015 0.00015 0.01000 D10 3.02968 0.00001 0.00000 0.00012 0.00012 3.02980 D11 3.13194 0.00000 0.00000 0.00011 0.00011 3.13205 D12 -0.13141 0.00001 0.00000 0.00008 0.00008 -0.13134 D13 0.01423 -0.00001 0.00000 -0.00010 -0.00010 0.01413 D14 3.02253 0.00000 0.00000 -0.00008 -0.00008 3.02245 D15 -3.00417 -0.00001 0.00000 -0.00006 -0.00006 -3.00423 D16 0.00413 0.00000 0.00000 -0.00003 -0.00003 0.00409 D17 2.77257 -0.00002 0.00000 -0.00021 -0.00021 2.77236 D18 -1.92165 -0.00002 0.00000 -0.00105 -0.00105 -1.92270 D19 0.03239 0.00005 0.00000 0.00093 0.00093 0.03331 D20 -0.49584 -0.00001 0.00000 -0.00025 -0.00025 -0.49610 D21 1.09312 -0.00001 0.00000 -0.00110 -0.00110 1.09203 D22 3.04716 0.00006 0.00000 0.00088 0.00088 3.04804 D23 -0.02956 0.00001 0.00000 -0.00001 -0.00001 -0.02957 D24 3.12324 0.00000 0.00000 -0.00006 -0.00006 3.12319 D25 -3.03843 0.00000 0.00000 -0.00003 -0.00003 -3.03846 D26 0.11437 -0.00001 0.00000 -0.00007 -0.00007 0.11429 D27 -2.90255 -0.00004 0.00000 -0.00116 -0.00116 -2.90371 D28 -1.07808 -0.00001 0.00000 -0.00075 -0.00075 -1.07883 D29 0.39310 -0.00001 0.00000 0.00130 0.00130 0.39440 D30 0.10263 -0.00003 0.00000 -0.00112 -0.00112 0.10151 D31 1.92709 0.00000 0.00000 -0.00071 -0.00071 1.92639 D32 -2.88491 0.00001 0.00000 0.00134 0.00134 -2.88357 D33 0.02034 0.00000 0.00000 0.00009 0.00009 0.02042 D34 -3.12322 0.00000 0.00000 0.00004 0.00004 -3.12318 D35 -3.13294 0.00000 0.00000 0.00013 0.00013 -3.13281 D36 0.00668 0.00000 0.00000 0.00008 0.00008 0.00677 D37 -0.88587 0.00001 0.00000 0.00148 0.00148 -0.88439 D38 3.10806 0.00001 0.00000 0.00188 0.00188 3.10995 D39 1.25755 0.00000 0.00000 0.00155 0.00155 1.25909 D40 -1.03171 0.00001 0.00000 0.00195 0.00195 -1.02976 D41 -3.08239 0.00002 0.00000 0.00148 0.00147 -3.08091 D42 0.91154 0.00002 0.00000 0.00188 0.00188 0.91342 D43 0.98650 -0.00002 0.00000 0.00167 0.00167 0.98817 D44 -3.13462 0.00000 0.00000 0.00169 0.00169 -3.13292 D45 -0.05772 -0.00001 0.00000 -0.00176 -0.00176 -0.05947 D46 1.82192 0.00001 0.00000 -0.00150 -0.00150 1.82042 D47 -0.54685 0.00000 0.00000 -0.00130 -0.00130 -0.54815 D48 1.33279 0.00002 0.00000 -0.00105 -0.00105 1.33174 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006121 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-2.871636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692855 -1.215190 -0.390554 2 6 0 1.519272 -1.576457 0.180567 3 6 0 0.562177 -0.581548 0.659092 4 6 0 0.910132 0.825429 0.488210 5 6 0 2.175605 1.147518 -0.161940 6 6 0 3.031660 0.181074 -0.570507 7 1 0 -1.279733 -0.351119 1.770217 8 1 0 3.413855 -1.958608 -0.731053 9 1 0 1.255363 -2.623944 0.320558 10 6 0 -0.673567 -0.966568 1.113581 11 6 0 0.008274 1.814400 0.783053 12 1 0 2.408539 2.204554 -0.295764 13 1 0 3.983566 0.418027 -1.040351 14 1 0 0.154933 2.840653 0.467026 15 8 0 -1.406742 1.237584 -0.624425 16 16 0 -1.973539 -0.101181 -0.641403 17 8 0 -3.265042 -0.530489 -0.209587 18 1 0 -0.830469 1.688518 1.457995 19 1 0 -0.965616 -2.007924 1.161116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458261 1.461116 0.000000 4 C 2.848588 2.496948 1.459404 0.000000 5 C 2.429444 2.822786 2.503380 1.458717 0.000000 6 C 1.448007 2.437282 2.862142 2.457022 1.354168 7 H 4.604021 3.444251 2.163406 2.797020 4.233025 8 H 1.090161 2.136946 3.458449 3.937778 3.391927 9 H 2.134631 1.089254 2.183230 3.470658 3.911978 10 C 3.695542 2.459882 1.371810 2.471932 3.770158 11 C 4.214587 3.760852 2.462263 1.370526 2.456637 12 H 3.432851 3.913276 3.476085 2.182160 1.090639 13 H 2.180727 3.397257 3.948818 3.456656 2.138337 14 H 4.860695 4.631882 3.451694 2.152185 2.710243 15 O 4.783042 4.138646 2.972086 2.603024 3.613200 16 S 4.804078 3.879664 2.889964 3.232676 4.359418 17 O 5.999842 4.912833 3.924897 4.444943 5.693735 18 H 4.925695 4.220565 2.780451 2.171428 3.457362 19 H 4.052223 2.705976 2.149587 3.463975 4.644842 6 7 8 9 10 6 C 0.000000 7 H 4.934606 0.000000 8 H 2.179470 5.556090 0.000000 9 H 3.437638 3.700535 2.491514 0.000000 10 C 4.228705 1.085074 4.592802 2.663935 0.000000 11 C 3.693338 2.706090 5.303403 4.633360 2.882350 12 H 2.135002 4.939949 4.304887 5.002405 4.641298 13 H 1.087669 6.016078 2.463460 4.306827 5.314642 14 H 4.052826 3.734164 5.923586 5.576219 3.949605 15 O 4.562734 2.876529 5.784909 4.784474 2.901120 16 S 5.013653 2.521854 5.699306 4.208979 2.349211 17 O 6.347050 2.809493 6.849753 5.009757 2.942224 18 H 4.615545 2.111739 6.008973 4.923595 2.681926 19 H 4.875290 1.792952 4.771006 2.453317 1.082577 11 12 13 14 15 11 C 0.000000 12 H 2.660327 0.000000 13 H 4.591035 2.495355 0.000000 14 H 1.083779 2.462765 4.774906 0.000000 15 O 2.077493 3.949610 5.468098 2.489964 0.000000 16 S 3.102596 4.963717 5.992982 3.796497 1.453905 17 O 4.147100 6.299001 7.357457 4.849601 2.598356 18 H 1.083921 3.719293 5.570531 1.811202 2.207239 19 H 3.962518 5.590384 5.935158 5.024548 3.730425 16 17 18 19 16 S 0.000000 17 O 1.427849 0.000000 18 H 2.986152 3.692150 0.000000 19 H 2.810810 3.057614 3.710807 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 2.718535 -1.139718 -0.451126 2 6 0 1.565444 -1.555321 0.124762 3 6 0 0.584563 -0.606350 0.646478 4 6 0 0.885408 0.815532 0.513809 5 6 0 2.130409 1.197307 -0.143517 6 6 0 3.010440 0.271442 -0.593061 7 1 0 -1.247191 -0.468419 1.789272 8 1 0 3.457555 -1.849136 -0.823986 9 1 0 1.336799 -2.614444 0.236362 10 6 0 -0.631613 -1.044169 1.105927 11 6 0 -0.042779 1.765853 0.851006 12 1 0 2.327887 2.264794 -0.248239 13 1 0 3.947397 0.552721 -1.068476 14 1 0 0.066774 2.805300 0.564429 15 8 0 -1.459399 1.186612 -0.553858 16 16 0 -1.983863 -0.168481 -0.603864 17 8 0 -3.254700 -0.651648 -0.167660 18 1 0 -0.867135 1.592999 1.533240 19 1 0 -0.889932 -2.095290 1.125696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111062 0.6909017 0.5919761 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 337.3169237356 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000426 0.000007 -0.000157 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372777121214E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.000003549 0.000001608 -0.000001154 2 6 -0.000003909 0.000000532 0.000001296 3 6 0.000024607 0.000005375 -0.000000334 4 6 0.000002068 -0.000007726 -0.000005546 5 6 -0.000002078 0.000000942 0.000002564 6 6 0.000001432 -0.000002071 -0.000000835 7 1 -0.000000560 -0.000002426 0.000001154 8 1 0.000000073 -0.000000165 -0.000000261 9 1 -0.000000277 -0.000000283 -0.000000364 10 6 -0.000023775 0.000003675 -0.000005471 11 6 0.000002137 0.000002914 0.000007575 12 1 0.000000191 0.000000267 0.000000083 13 1 0.000000113 0.000000060 -0.000000035 14 1 -0.000000833 0.000001937 0.000001785 15 8 -0.000004926 0.000010037 -0.000009242 16 16 0.000004190 -0.000007676 0.000004338 17 8 -0.000011639 0.000002895 -0.000002143 18 1 0.000001504 -0.000001492 -0.000002675 19 1 0.000008133 -0.000008402 0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024607 RMS 0.000006163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020255 RMS 0.000003514 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.02060 0.00337 0.00624 0.00856 0.01066 Eigenvalues --- 0.01212 0.01351 0.01598 0.01892 0.02139 Eigenvalues --- 0.02224 0.02328 0.02374 0.02853 0.03040 Eigenvalues --- 0.03104 0.03392 0.03979 0.04584 0.05226 Eigenvalues --- 0.06250 0.06596 0.07530 0.08313 0.10311 Eigenvalues --- 0.10939 0.11042 0.11125 0.11247 0.13999 Eigenvalues --- 0.14823 0.15048 0.16464 0.24039 0.25685 Eigenvalues --- 0.26129 0.26214 0.27085 0.27210 0.27649 Eigenvalues --- 0.28003 0.31920 0.35708 0.39714 0.41657 Eigenvalues --- 0.44339 0.49875 0.58648 0.62188 0.63688 Eigenvalues --- 0.70496 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 -0.66386 -0.43657 0.24821 -0.22917 0.22615 D17 R20 A22 R19 A24 1 -0.18083 -0.15945 0.12380 0.10387 0.08957 RFO step: Lambda0=1.213656259D-11 Lambda=-1.71045100D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012311 RMS(Int)= 0.00000002 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 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 0.00000 0.00000 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00001 -0.00001 2.75786 R7 2.59235 0.00002 0.00000 0.00005 0.00005 2.59239 R8 2.75658 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00001 0.00000 0.00000 0.00000 2.58992 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 4.43936 0.00001 0.00000 -0.00009 -0.00009 4.43928 R15 2.04577 0.00001 0.00000 0.00002 0.00002 2.04580 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92589 0.00001 0.00000 0.00023 0.00023 3.92612 R18 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04831 R19 2.74748 0.00001 0.00000 0.00003 0.00003 2.74751 R20 4.17108 0.00000 0.00000 0.00005 0.00005 4.17113 R21 2.69824 0.00001 0.00000 0.00003 0.00003 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12253 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06224 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14665 A20 1.71892 0.00000 0.00000 0.00008 0.00008 1.71901 A21 2.12650 0.00000 0.00000 -0.00010 -0.00010 2.12640 A22 1.50476 0.00000 0.00000 -0.00003 -0.00003 1.50472 A23 1.94800 0.00000 0.00000 -0.00002 -0.00002 1.94798 A24 1.81097 0.00001 0.00000 0.00021 0.00021 1.81117 A25 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A26 1.67307 0.00000 0.00000 -0.00003 -0.00003 1.67304 A27 2.16440 0.00000 0.00000 -0.00001 -0.00001 2.16438 A28 1.72898 0.00000 0.00000 0.00007 0.00007 1.72906 A29 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A30 2.12834 0.00000 0.00000 -0.00010 -0.00010 2.12824 A31 1.87645 0.00000 0.00000 -0.00018 -0.00018 1.87627 A32 1.68580 0.00000 0.00000 0.00006 0.00006 1.68586 A33 1.73538 0.00001 0.00000 0.00015 0.00015 1.73552 A34 2.24714 0.00000 0.00000 -0.00013 -0.00013 2.24700 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14133 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D5 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13756 0.00000 0.00000 -0.00003 -0.00003 -3.13758 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01000 0.00000 0.00000 0.00004 0.00004 0.01004 D10 3.02980 0.00000 0.00000 0.00004 0.00004 3.02984 D11 3.13205 0.00000 0.00000 0.00005 0.00005 3.13210 D12 -0.13134 0.00000 0.00000 0.00005 0.00005 -0.13128 D13 0.01413 0.00000 0.00000 -0.00005 -0.00005 0.01407 D14 3.02245 0.00000 0.00000 0.00003 0.00003 3.02248 D15 -3.00423 0.00000 0.00000 -0.00005 -0.00005 -3.00428 D16 0.00409 0.00000 0.00000 0.00003 0.00003 0.00413 D17 2.77236 0.00000 0.00000 -0.00007 -0.00007 2.77229 D18 -1.92270 0.00000 0.00000 -0.00005 -0.00005 -1.92275 D19 0.03331 0.00001 0.00000 0.00023 0.00023 0.03354 D20 -0.49610 0.00000 0.00000 -0.00007 -0.00007 -0.49616 D21 1.09203 0.00000 0.00000 -0.00005 -0.00005 1.09198 D22 3.04804 0.00001 0.00000 0.00023 0.00023 3.04827 D23 -0.02957 0.00000 0.00000 0.00004 0.00004 -0.02953 D24 3.12319 0.00000 0.00000 0.00003 0.00003 3.12322 D25 -3.03846 0.00000 0.00000 -0.00005 -0.00005 -3.03851 D26 0.11429 0.00000 0.00000 -0.00006 -0.00006 0.11424 D27 -2.90371 0.00000 0.00000 -0.00011 -0.00011 -2.90382 D28 -1.07883 0.00000 0.00000 -0.00003 -0.00003 -1.07887 D29 0.39440 0.00000 0.00000 -0.00015 -0.00015 0.39425 D30 0.10151 0.00000 0.00000 -0.00002 -0.00002 0.10149 D31 1.92639 0.00000 0.00000 0.00005 0.00005 1.92644 D32 -2.88357 0.00000 0.00000 -0.00006 -0.00006 -2.88363 D33 0.02042 0.00000 0.00000 0.00000 0.00000 0.02042 D34 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12319 D35 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D36 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D37 -0.88439 0.00000 0.00000 0.00022 0.00022 -0.88417 D38 3.10995 0.00000 0.00000 0.00030 0.00030 3.11024 D39 1.25909 0.00000 0.00000 0.00024 0.00024 1.25933 D40 -1.02976 0.00000 0.00000 0.00032 0.00032 -1.02944 D41 -3.08091 0.00000 0.00000 0.00022 0.00022 -3.08069 D42 0.91342 0.00000 0.00000 0.00029 0.00029 0.91371 D43 0.98817 0.00000 0.00000 0.00025 0.00025 0.98842 D44 -3.13292 0.00000 0.00000 0.00029 0.00029 -3.13264 D45 -0.05947 0.00000 0.00000 -0.00026 -0.00026 -0.05974 D46 1.82042 0.00001 0.00000 -0.00006 -0.00006 1.82036 D47 -0.54815 0.00000 0.00000 -0.00016 -0.00016 -0.54831 D48 1.33174 0.00001 0.00000 0.00004 0.00004 1.33179 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-8.546158D-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) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3492 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(15,18) 2.2072 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3791 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4951 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1574 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6889 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9924 -DE/DX = 0.0 ! ! A20 A(3,10,16) 98.487 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8394 -DE/DX = 0.0 ! ! A22 A(7,10,16) 86.2163 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6121 -DE/DX = 0.0 ! ! A24 A(16,10,19) 103.7607 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1081 -DE/DX = 0.0 ! ! A26 A(4,11,15) 95.8601 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.0108 -DE/DX = 0.0 ! ! A28 A(14,11,15) 99.0635 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A30 A(11,15,16) 121.9449 -DE/DX = 0.0 ! ! A31 A(16,15,18) 107.5127 -DE/DX = 0.0 ! ! A32 A(10,16,15) 96.5892 -DE/DX = 0.0 ! ! A33 A(10,16,17) 99.4298 -DE/DX = 0.0 ! ! A34 A(15,16,17) 128.7515 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1528 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9841 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0652 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2786 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6105 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7689 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3421 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5729 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5948 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4531 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.525 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8096 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1738 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1296 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2346 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8446 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.1626 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9087 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4242 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 62.5686 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.64 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.6941 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.091 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5486 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.3703 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -61.8125 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.5974 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8161 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 110.3738 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.2163 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1702 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4969 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.3877 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -50.6717 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 178.1867 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 72.1408 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -59.0008 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -176.5232 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 52.3353 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 56.6178 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -179.5033 -DE/DX = 0.0 ! ! D45 D(11,15,16,10) -3.4076 -DE/DX = 0.0 ! ! D46 D(11,15,16,17) 104.3023 -DE/DX = 0.0 ! ! D47 D(18,15,16,10) -31.4067 -DE/DX = 0.0 ! ! D48 D(18,15,16,17) 76.3032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692855 -1.215190 -0.390554 2 6 0 1.519272 -1.576457 0.180567 3 6 0 0.562177 -0.581548 0.659092 4 6 0 0.910132 0.825429 0.488210 5 6 0 2.175605 1.147518 -0.161940 6 6 0 3.031660 0.181074 -0.570507 7 1 0 -1.279733 -0.351119 1.770217 8 1 0 3.413855 -1.958608 -0.731053 9 1 0 1.255363 -2.623944 0.320558 10 6 0 -0.673567 -0.966568 1.113581 11 6 0 0.008274 1.814400 0.783053 12 1 0 2.408539 2.204554 -0.295764 13 1 0 3.983566 0.418027 -1.040351 14 1 0 0.154933 2.840653 0.467026 15 8 0 -1.406742 1.237584 -0.624425 16 16 0 -1.973539 -0.101181 -0.641403 17 8 0 -3.265042 -0.530489 -0.209587 18 1 0 -0.830469 1.688518 1.457995 19 1 0 -0.965616 -2.007924 1.161116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458261 1.461116 0.000000 4 C 2.848588 2.496948 1.459404 0.000000 5 C 2.429444 2.822786 2.503380 1.458717 0.000000 6 C 1.448007 2.437282 2.862142 2.457022 1.354168 7 H 4.604021 3.444251 2.163406 2.797020 4.233025 8 H 1.090161 2.136946 3.458449 3.937778 3.391927 9 H 2.134631 1.089254 2.183230 3.470658 3.911978 10 C 3.695542 2.459882 1.371810 2.471932 3.770158 11 C 4.214587 3.760852 2.462263 1.370526 2.456637 12 H 3.432851 3.913276 3.476085 2.182160 1.090639 13 H 2.180727 3.397257 3.948818 3.456656 2.138337 14 H 4.860695 4.631882 3.451694 2.152185 2.710243 15 O 4.783042 4.138646 2.972086 2.603024 3.613200 16 S 4.804078 3.879664 2.889964 3.232676 4.359418 17 O 5.999842 4.912833 3.924897 4.444943 5.693735 18 H 4.925695 4.220565 2.780451 2.171428 3.457362 19 H 4.052223 2.705976 2.149587 3.463975 4.644842 6 7 8 9 10 6 C 0.000000 7 H 4.934606 0.000000 8 H 2.179470 5.556090 0.000000 9 H 3.437638 3.700535 2.491514 0.000000 10 C 4.228705 1.085074 4.592802 2.663935 0.000000 11 C 3.693338 2.706090 5.303403 4.633360 2.882350 12 H 2.135002 4.939949 4.304887 5.002405 4.641298 13 H 1.087669 6.016078 2.463460 4.306827 5.314642 14 H 4.052826 3.734164 5.923586 5.576219 3.949605 15 O 4.562734 2.876529 5.784909 4.784474 2.901120 16 S 5.013653 2.521854 5.699306 4.208979 2.349211 17 O 6.347050 2.809493 6.849753 5.009757 2.942224 18 H 4.615545 2.111739 6.008973 4.923595 2.681926 19 H 4.875290 1.792952 4.771006 2.453317 1.082577 11 12 13 14 15 11 C 0.000000 12 H 2.660327 0.000000 13 H 4.591035 2.495355 0.000000 14 H 1.083779 2.462765 4.774906 0.000000 15 O 2.077493 3.949610 5.468098 2.489964 0.000000 16 S 3.102596 4.963717 5.992982 3.796497 1.453905 17 O 4.147100 6.299001 7.357457 4.849601 2.598356 18 H 1.083921 3.719293 5.570531 1.811202 2.207239 19 H 3.962518 5.590384 5.935158 5.024548 3.730425 16 17 18 19 16 S 0.000000 17 O 1.427849 0.000000 18 H 2.986152 3.692150 0.000000 19 H 2.810810 3.057614 3.710807 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 2.718535 -1.139718 -0.451126 2 6 0 1.565444 -1.555321 0.124762 3 6 0 0.584563 -0.606350 0.646478 4 6 0 0.885408 0.815532 0.513809 5 6 0 2.130409 1.197307 -0.143517 6 6 0 3.010440 0.271442 -0.593061 7 1 0 -1.247191 -0.468419 1.789272 8 1 0 3.457555 -1.849136 -0.823986 9 1 0 1.336799 -2.614444 0.236362 10 6 0 -0.631613 -1.044169 1.105927 11 6 0 -0.042779 1.765853 0.851006 12 1 0 2.327887 2.264794 -0.248239 13 1 0 3.947397 0.552721 -1.068476 14 1 0 0.066774 2.805300 0.564429 15 8 0 -1.459399 1.186612 -0.553858 16 16 0 -1.983863 -0.168481 -0.603864 17 8 0 -3.254700 -0.651648 -0.167660 18 1 0 -0.867135 1.592999 1.533240 19 1 0 -0.889932 -2.095290 1.125696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111062 0.6909017 0.5919761 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08059 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01312 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29989 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08059 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29033 -0.16801 0.37551 -0.14893 2 1PX -0.00532 -0.08264 0.03737 -0.01594 0.09562 3 1PY 0.00230 0.06403 -0.03373 0.06207 0.10132 4 1PZ 0.00229 0.04142 -0.01942 0.00851 -0.04711 5 2 C 1S 0.02044 0.31346 -0.15245 0.15301 -0.36895 6 1PX -0.01011 0.00934 -0.02579 0.16206 0.04615 7 1PY 0.00878 0.11231 -0.04616 0.01499 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07971 -0.02224 9 3 C 1S 0.06749 0.38688 -0.10625 -0.27094 -0.31979 10 1PX -0.02935 0.04236 -0.05034 0.15112 0.04396 11 1PY 0.00787 0.04434 0.00585 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06426 -0.00618 13 4 C 1S 0.04702 0.38659 -0.09403 -0.29618 0.27747 14 1PX -0.02075 0.01399 -0.05368 0.17129 0.05058 15 1PY -0.01161 -0.05881 0.02788 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03554 17 5 C 1S 0.01234 0.31325 -0.14651 0.12579 0.39192 18 1PX -0.00714 -0.03505 -0.00815 0.14046 -0.02508 19 1PY -0.00487 -0.10193 0.05339 -0.09073 0.00509 20 1PZ 0.00258 0.01689 0.00181 -0.06992 0.01299 21 6 C 1S 0.00692 0.28441 -0.16350 0.35600 0.19451 22 1PX -0.00475 -0.10050 0.04692 -0.03779 -0.05232 23 1PY -0.00079 -0.01981 0.01453 -0.06049 0.13277 24 1PZ 0.00206 0.05061 -0.02436 0.01932 0.02718 25 7 H 1S 0.05520 0.06382 -0.00565 -0.13608 -0.09487 26 8 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06086 27 9 H 1S 0.00777 0.09558 -0.04695 0.04018 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02951 -0.29956 -0.30793 29 1PX -0.01508 0.09344 -0.01919 -0.07320 -0.10421 30 1PY 0.02790 0.04498 0.00926 -0.06395 0.01431 31 1PZ -0.02722 -0.03526 0.00462 0.01838 0.03990 32 11 C 1S 0.03901 0.20250 0.00406 -0.35194 0.29786 33 1PX -0.00704 0.05689 -0.03672 -0.04904 0.08986 34 1PY -0.02376 -0.08028 0.00048 0.08843 -0.01653 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04406 0.02716 0.18068 37 13 H 1S 0.00115 0.08084 -0.05040 0.13530 0.07826 38 14 H 1S 0.00918 0.06775 0.00086 -0.12344 0.14050 39 15 O 1S 0.40301 0.17259 0.59199 0.15125 0.03337 40 1PX -0.10519 0.01914 -0.04835 -0.06493 0.01666 41 1PY -0.21448 -0.04586 -0.17576 -0.05214 0.01446 42 1PZ 0.01631 0.01602 -0.00727 -0.04665 0.01550 43 16 S 1S 0.62414 -0.03480 0.04123 0.03670 -0.00782 44 1PX -0.15323 0.15571 0.28701 -0.00752 -0.03910 45 1PY 0.12461 0.09559 0.32017 0.08971 0.01913 46 1PZ 0.11733 -0.01006 -0.05766 -0.04701 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02965 0.01634 0.02715 -0.00320 -0.00484 49 1D-1 -0.01114 0.00666 0.01364 0.00006 0.00207 50 1D+2 0.00541 -0.02482 -0.07260 -0.01773 0.00298 51 1D-2 0.07482 -0.00617 0.00815 0.01073 0.00621 52 17 O 1S 0.47653 -0.24430 -0.49687 -0.03432 0.04955 53 1PX 0.23618 -0.07419 -0.13651 -0.01027 0.00386 54 1PY 0.11718 -0.02574 -0.02519 0.01212 0.00987 55 1PZ -0.06830 0.03246 0.05102 -0.00948 -0.00913 56 18 H 1S 0.03049 0.07831 0.01712 -0.15475 0.09023 57 19 H 1S 0.03374 0.05442 -0.01887 -0.10070 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26575 0.10560 0.14538 -0.19176 2 1PX -0.08559 0.18384 0.14761 0.00134 -0.05208 3 1PY -0.16064 0.08740 0.17026 -0.11660 0.12765 4 1PZ 0.04256 -0.09420 -0.07209 -0.00367 0.02521 5 2 C 1S 0.26835 -0.20911 -0.29714 -0.04864 0.12729 6 1PX 0.17804 0.11896 0.02565 0.16419 -0.19340 7 1PY -0.03353 -0.05228 0.20079 -0.04620 0.03843 8 1PZ -0.08747 -0.06515 -0.00816 -0.09060 0.09391 9 3 C 1S -0.15306 -0.16657 0.20027 -0.16260 0.13017 10 1PX 0.14891 -0.23832 0.02318 -0.05170 0.10683 11 1PY 0.04238 -0.03089 0.31806 0.09733 -0.10796 12 1PZ -0.06096 0.10573 0.00149 0.00068 -0.07644 13 4 C 1S 0.10520 -0.20154 0.22714 0.13984 -0.15584 14 1PX -0.14441 -0.18320 -0.10339 0.08939 -0.12491 15 1PY 0.13548 0.11252 -0.28259 0.08295 -0.06000 16 1PZ 0.06293 0.08343 0.06121 -0.03756 0.06837 17 5 C 1S -0.29640 -0.17200 -0.28255 0.08110 -0.10918 18 1PX -0.14322 0.15734 -0.06831 -0.15530 0.19428 19 1PY 0.05005 -0.02314 -0.18795 0.05890 -0.06539 20 1PZ 0.07049 -0.08487 0.03769 0.08279 -0.10096 21 6 C 1S -0.25341 0.30967 0.09790 -0.16774 0.18876 22 1PX 0.03506 0.12679 0.06210 -0.05786 0.07498 23 1PY -0.20857 -0.13700 -0.22856 -0.06901 0.10494 24 1PZ -0.01926 -0.06665 -0.03095 0.02954 -0.03906 25 7 H 1S -0.12880 0.21033 -0.07592 0.10789 -0.17718 26 8 H 1S 0.15552 0.17756 0.05645 0.11266 -0.16631 27 9 H 1S 0.11190 -0.08053 -0.25494 -0.02143 0.06553 28 10 C 1S -0.32728 0.32716 -0.16773 0.10094 -0.24094 29 1PX -0.03948 -0.09166 0.07835 -0.16430 0.11448 30 1PY 0.00042 0.01059 0.15467 0.00905 0.03068 31 1PZ 0.01145 0.05287 -0.03180 0.01547 -0.11699 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11637 0.20963 33 1PX 0.01655 -0.09877 0.03093 0.14312 -0.11431 34 1PY 0.00056 0.04046 -0.18318 -0.06415 0.09309 35 1PZ -0.00078 0.05377 0.00330 -0.01970 0.09785 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04956 -0.06185 37 13 H 1S -0.12190 0.19839 0.04966 -0.12424 0.15280 38 14 H 1S 0.17366 0.12867 -0.17568 -0.08338 0.13067 39 15 O 1S 0.05049 -0.04614 -0.03670 -0.41150 -0.30340 40 1PX 0.03124 0.04679 -0.00923 -0.08624 -0.05595 41 1PY 0.03599 0.02007 -0.03590 -0.24661 -0.16207 42 1PZ 0.03222 0.06666 -0.02040 -0.03963 0.01660 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1.06148 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12852 29 1PX 1.08292 30 1PY 1.17447 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96651 34 1PY 1.06760 35 1PZ 0.91761 36 12 H 1S 0.85668 37 13 H 1S 0.84552 38 14 H 1S 0.85224 39 15 O 1S 1.88481 40 1PX 1.62244 41 1PY 1.50552 42 1PZ 1.62600 43 16 S 1S 1.88049 44 1PX 0.80206 45 1PY 0.82763 46 1PZ 0.81832 47 1D 0 0.07277 48 1D+1 0.05371 49 1D-1 0.04772 50 1D+2 0.09634 51 1D-2 0.20287 52 17 O 1S 1.87489 53 1PX 1.49509 54 1PY 1.62534 55 1PZ 1.63781 56 18 H 1S 0.85240 57 19 H 1S 0.82330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 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 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852238 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638771 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852400 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823304 Mulliken charges: 1 1 C -0.055120 2 C -0.259778 3 C 0.204480 4 C -0.142532 5 C -0.069794 6 C -0.221132 7 H 0.178579 8 H 0.141273 9 H 0.160586 10 C -0.543402 11 C -0.089206 12 H 0.143321 13 H 0.154483 14 H 0.147762 15 O -0.638771 16 S 1.198091 17 O -0.633137 18 H 0.147600 19 H 0.176696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086153 2 C -0.099192 3 C 0.204480 4 C -0.142532 5 C 0.073528 6 C -0.066649 10 C -0.188128 11 C 0.206156 15 O -0.638771 16 S 1.198091 17 O -0.633137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5593 Z= -0.3812 Tot= 2.8993 N-N= 3.373169237356D+02 E-N=-6.031505228062D+02 KE=-3.430481064891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168750 -0.903638 2 O -1.101673 -1.079766 3 O -1.080590 -0.893156 4 O -1.018450 -1.014065 5 O -0.992431 -1.003335 6 O -0.905682 -0.908854 7 O -0.848899 -0.859791 8 O -0.775888 -0.777236 9 O -0.747672 -0.660427 10 O -0.716775 -0.679389 11 O -0.636854 -0.621373 12 O -0.613530 -0.579000 13 O -0.593756 -0.609628 14 O -0.561415 -0.453680 15 O -0.544896 -0.420773 16 O -0.540176 -0.425691 17 O -0.531514 -0.525531 18 O -0.518630 -0.427132 19 O -0.513114 -0.530814 20 O -0.496813 -0.469528 21 O -0.481657 -0.445776 22 O -0.457802 -0.442634 23 O -0.443673 -0.332507 24 O -0.436209 -0.436597 25 O -0.427623 -0.277588 26 O -0.401407 -0.384052 27 O -0.380392 -0.366203 28 O -0.343873 -0.288670 29 O -0.312839 -0.335573 30 V -0.038814 -0.289059 31 V -0.013119 -0.177961 32 V 0.022812 -0.163504 33 V 0.030644 -0.238962 34 V 0.040727 -0.195764 35 V 0.088668 -0.205929 36 V 0.100935 -0.068800 37 V 0.138645 -0.214492 38 V 0.140117 -0.210257 39 V 0.156066 -0.225795 40 V 0.165493 -0.197082 41 V 0.179594 -0.216205 42 V 0.185513 -0.207825 43 V 0.189869 -0.214375 44 V 0.203156 -0.217388 45 V 0.205697 -0.239002 46 V 0.209847 -0.244563 47 V 0.210884 -0.255906 48 V 0.212368 -0.238410 49 V 0.219701 -0.221987 50 V 0.221232 -0.212580 51 V 0.222691 -0.224483 52 V 0.234460 -0.256056 53 V 0.279243 -0.063800 54 V 0.288644 -0.119641 55 V 0.294536 -0.095711 56 V 0.299887 -0.102750 57 V 0.331086 -0.035822 Total kinetic energy from orbitals=-3.430481064891D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|RLJ15|01-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.6928546818,- 1.2151901566,-0.3905544583|C,1.5192716453,-1.5764565002,0.180566794|C, 0.5621765985,-0.581547972,0.6590921431|C,0.9101324947,0.8254293487,0.4 882098826|C,2.175605001,1.1475176108,-0.1619398757|C,3.0316604972,0.18 10738919,-0.5705073545|H,-1.2797329901,-0.3511188481,1.770216968|H,3.4 138550418,-1.9586084817,-0.7310525878|H,1.2553628185,-2.6239439376,0.3 205575424|C,-0.6735668745,-0.9665684296,1.1135808637|C,0.0082741634,1. 8143995758,0.7830526906|H,2.4085391672,2.2045535853,-0.2957644267|H,3. 9835664074,0.4180274279,-1.0403509958|H,0.1549332043,2.8406528306,0.46 70260384|O,-1.4067419036,1.2375843311,-0.6244247149|S,-1.9735385492,-0 .1011809013,-0.6414031831|O,-3.2650421907,-0.530488949,-0.2095873509|H ,-0.8304691714,1.688518314,1.4579954003|H,-0.9656160415,-2.0079237401, 1.1611156246||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9. 133e-009|RMSF=6.163e-006|Dipole=1.1175706,0.1802673,-0.1402097|PG=C01 [X(C8H8O2S1)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 16:03:10 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6928546818,-1.2151901566,-0.3905544583 C,0,1.5192716453,-1.5764565002,0.180566794 C,0,0.5621765985,-0.581547972,0.6590921431 C,0,0.9101324947,0.8254293487,0.4882098826 C,0,2.175605001,1.1475176108,-0.1619398757 C,0,3.0316604972,0.1810738919,-0.5705073545 H,0,-1.2797329901,-0.3511188481,1.770216968 H,0,3.4138550418,-1.9586084817,-0.7310525878 H,0,1.2553628185,-2.6239439376,0.3205575424 C,0,-0.6735668745,-0.9665684296,1.1135808637 C,0,0.0082741634,1.8143995758,0.7830526906 H,0,2.4085391672,2.2045535853,-0.2957644267 H,0,3.9835664074,0.4180274279,-1.0403509958 H,0,0.1549332043,2.8406528306,0.4670260384 O,0,-1.4067419036,1.2375843311,-0.6244247149 S,0,-1.9735385492,-0.1011809013,-0.6414031831 O,0,-3.2650421907,-0.530488949,-0.2095873509 H,0,-0.8304691714,1.688518314,1.4579954003 H,0,-0.9656160415,-2.0079237401,1.1611156246 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) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.3492 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(15,18) 2.2072 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5299 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3791 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4951 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6111 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1574 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9036 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6889 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9388 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9924 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 98.487 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8394 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 86.2163 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6121 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 103.7607 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.1081 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 95.8601 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.0108 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 99.0635 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A30 A(11,15,16) 121.9449 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 107.5127 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 96.5892 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 99.4298 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 128.7515 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9841 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0652 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2786 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6105 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7689 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3421 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5729 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5948 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4531 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.525 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1738 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1296 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2346 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8446 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -110.1626 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 1.9087 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -28.4242 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 62.5686 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 174.64 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.6941 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.9455 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.091 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.5486 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -166.3703 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -61.8125 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 22.5974 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.8161 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 110.3738 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -165.2163 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1702 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.9453 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.4969 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.3877 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -50.6717 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 178.1867 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 72.1408 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -59.0008 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -176.5232 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 52.3353 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 56.6178 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -179.5033 calculate D2E/DX2 analytically ! ! D45 D(11,15,16,10) -3.4076 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,17) 104.3023 calculate D2E/DX2 analytically ! ! D47 D(18,15,16,10) -31.4067 calculate D2E/DX2 analytically ! ! D48 D(18,15,16,17) 76.3032 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 2.692855 -1.215190 -0.390554 2 6 0 1.519272 -1.576457 0.180567 3 6 0 0.562177 -0.581548 0.659092 4 6 0 0.910132 0.825429 0.488210 5 6 0 2.175605 1.147518 -0.161940 6 6 0 3.031660 0.181074 -0.570507 7 1 0 -1.279733 -0.351119 1.770217 8 1 0 3.413855 -1.958608 -0.731053 9 1 0 1.255363 -2.623944 0.320558 10 6 0 -0.673567 -0.966568 1.113581 11 6 0 0.008274 1.814400 0.783053 12 1 0 2.408539 2.204554 -0.295764 13 1 0 3.983566 0.418027 -1.040351 14 1 0 0.154933 2.840653 0.467026 15 8 0 -1.406742 1.237584 -0.624425 16 16 0 -1.973539 -0.101181 -0.641403 17 8 0 -3.265042 -0.530489 -0.209587 18 1 0 -0.830469 1.688518 1.457995 19 1 0 -0.965616 -2.007924 1.161116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458261 1.461116 0.000000 4 C 2.848588 2.496948 1.459404 0.000000 5 C 2.429444 2.822786 2.503380 1.458717 0.000000 6 C 1.448007 2.437282 2.862142 2.457022 1.354168 7 H 4.604021 3.444251 2.163406 2.797020 4.233025 8 H 1.090161 2.136946 3.458449 3.937778 3.391927 9 H 2.134631 1.089254 2.183230 3.470658 3.911978 10 C 3.695542 2.459882 1.371810 2.471932 3.770158 11 C 4.214587 3.760852 2.462263 1.370526 2.456637 12 H 3.432851 3.913276 3.476085 2.182160 1.090639 13 H 2.180727 3.397257 3.948818 3.456656 2.138337 14 H 4.860695 4.631882 3.451694 2.152185 2.710243 15 O 4.783042 4.138646 2.972086 2.603024 3.613200 16 S 4.804078 3.879664 2.889964 3.232676 4.359418 17 O 5.999842 4.912833 3.924897 4.444943 5.693735 18 H 4.925695 4.220565 2.780451 2.171428 3.457362 19 H 4.052223 2.705976 2.149587 3.463975 4.644842 6 7 8 9 10 6 C 0.000000 7 H 4.934606 0.000000 8 H 2.179470 5.556090 0.000000 9 H 3.437638 3.700535 2.491514 0.000000 10 C 4.228705 1.085074 4.592802 2.663935 0.000000 11 C 3.693338 2.706090 5.303403 4.633360 2.882350 12 H 2.135002 4.939949 4.304887 5.002405 4.641298 13 H 1.087669 6.016078 2.463460 4.306827 5.314642 14 H 4.052826 3.734164 5.923586 5.576219 3.949605 15 O 4.562734 2.876529 5.784909 4.784474 2.901120 16 S 5.013653 2.521854 5.699306 4.208979 2.349211 17 O 6.347050 2.809493 6.849753 5.009757 2.942224 18 H 4.615545 2.111739 6.008973 4.923595 2.681926 19 H 4.875290 1.792952 4.771006 2.453317 1.082577 11 12 13 14 15 11 C 0.000000 12 H 2.660327 0.000000 13 H 4.591035 2.495355 0.000000 14 H 1.083779 2.462765 4.774906 0.000000 15 O 2.077493 3.949610 5.468098 2.489964 0.000000 16 S 3.102596 4.963717 5.992982 3.796497 1.453905 17 O 4.147100 6.299001 7.357457 4.849601 2.598356 18 H 1.083921 3.719293 5.570531 1.811202 2.207239 19 H 3.962518 5.590384 5.935158 5.024548 3.730425 16 17 18 19 16 S 0.000000 17 O 1.427849 0.000000 18 H 2.986152 3.692150 0.000000 19 H 2.810810 3.057614 3.710807 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 2.718535 -1.139718 -0.451126 2 6 0 1.565444 -1.555321 0.124762 3 6 0 0.584563 -0.606350 0.646478 4 6 0 0.885408 0.815532 0.513809 5 6 0 2.130409 1.197307 -0.143517 6 6 0 3.010440 0.271442 -0.593061 7 1 0 -1.247191 -0.468419 1.789272 8 1 0 3.457555 -1.849136 -0.823986 9 1 0 1.336799 -2.614444 0.236362 10 6 0 -0.631613 -1.044169 1.105927 11 6 0 -0.042779 1.765853 0.851006 12 1 0 2.327887 2.264794 -0.248239 13 1 0 3.947397 0.552721 -1.068476 14 1 0 0.066774 2.805300 0.564429 15 8 0 -1.459399 1.186612 -0.553858 16 16 0 -1.983863 -0.168481 -0.603864 17 8 0 -3.254700 -0.651648 -0.167660 18 1 0 -0.867135 1.592999 1.533240 19 1 0 -0.889932 -2.095290 1.125696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111062 0.6909017 0.5919761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137285723760 -2.153754095019 -0.852503718547 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 2.958260412443 -2.939129978344 0.235765848574 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 1.104663549511 -1.145835728684 1.221666156278 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 1.673179300663 1.541133003290 0.970958489638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.025889064385 2.262582860076 -0.271208746940 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 5.688907936645 0.512950798447 -1.120722797298 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 -2.356849901745 -0.885183541045 3.381234618308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.533832862420 -3.494360287011 -1.557108433280 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 2.526183894495 -4.940582792260 0.446660236583 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 -1.193575855209 -1.973194368251 2.089898271909 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 -0.080839693846 3.336979332404 1.608169160949 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 4.399069148090 4.279840519593 -0.469104232564 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 7.459499087237 1.044490773524 -2.019127401629 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 0.126183942896 5.301248898327 1.066617147329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.757864496725 2.242370927339 -1.046639942238 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.748956960310 -0.318383338953 -1.141136891127 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.150492398680 -1.231435865081 -0.316832255871 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 -1.638647152964 3.010332056512 2.897403400092 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 -1.681727982338 -3.959523645973 2.127256520685 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 337.3169237356 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372777121294E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-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=1.55D-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 108.13 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 -- -1.16875 -1.10167 -1.08059 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01312 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29989 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08059 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29033 -0.16801 0.37551 -0.14893 2 1PX -0.00532 -0.08264 0.03737 -0.01594 0.09562 3 1PY 0.00230 0.06403 -0.03373 0.06207 0.10132 4 1PZ 0.00229 0.04142 -0.01942 0.00851 -0.04711 5 2 C 1S 0.02044 0.31346 -0.15245 0.15301 -0.36895 6 1PX -0.01011 0.00934 -0.02579 0.16206 0.04615 7 1PY 0.00878 0.11231 -0.04616 0.01499 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07971 -0.02224 9 3 C 1S 0.06749 0.38688 -0.10625 -0.27094 -0.31979 10 1PX -0.02935 0.04236 -0.05034 0.15112 0.04396 11 1PY 0.00787 0.04434 0.00585 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06426 -0.00618 13 4 C 1S 0.04702 0.38659 -0.09403 -0.29618 0.27747 14 1PX -0.02075 0.01399 -0.05368 0.17129 0.05058 15 1PY -0.01161 -0.05881 0.02788 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03554 17 5 C 1S 0.01234 0.31325 -0.14651 0.12579 0.39192 18 1PX -0.00714 -0.03505 -0.00815 0.14046 -0.02508 19 1PY -0.00487 -0.10193 0.05339 -0.09073 0.00509 20 1PZ 0.00258 0.01689 0.00181 -0.06992 0.01299 21 6 C 1S 0.00692 0.28441 -0.16350 0.35600 0.19451 22 1PX -0.00475 -0.10050 0.04692 -0.03779 -0.05232 23 1PY -0.00079 -0.01981 0.01453 -0.06049 0.13277 24 1PZ 0.00206 0.05061 -0.02436 0.01932 0.02718 25 7 H 1S 0.05520 0.06382 -0.00565 -0.13608 -0.09487 26 8 H 1S 0.00148 0.08374 -0.05257 0.14490 -0.06086 27 9 H 1S 0.00777 0.09558 -0.04695 0.04018 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02951 -0.29956 -0.30793 29 1PX -0.01508 0.09344 -0.01919 -0.07320 -0.10421 30 1PY 0.02790 0.04498 0.00926 -0.06395 0.01431 31 1PZ -0.02722 -0.03526 0.00462 0.01838 0.03990 32 11 C 1S 0.03901 0.20250 0.00406 -0.35194 0.29786 33 1PX -0.00704 0.05689 -0.03672 -0.04904 0.08986 34 1PY -0.02376 -0.08028 0.00048 0.08843 -0.01653 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04406 0.02716 0.18068 37 13 H 1S 0.00115 0.08084 -0.05040 0.13530 0.07826 38 14 H 1S 0.00918 0.06775 0.00086 -0.12344 0.14050 39 15 O 1S 0.40301 0.17259 0.59199 0.15125 0.03337 40 1PX -0.10519 0.01914 -0.04835 -0.06493 0.01666 41 1PY -0.21448 -0.04586 -0.17576 -0.05214 0.01446 42 1PZ 0.01631 0.01602 -0.00727 -0.04665 0.01550 43 16 S 1S 0.62414 -0.03480 0.04123 0.03670 -0.00782 44 1PX -0.15323 0.15571 0.28701 -0.00752 -0.03910 45 1PY 0.12461 0.09559 0.32017 0.08971 0.01913 46 1PZ 0.11733 -0.01006 -0.05766 -0.04701 -0.01498 47 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 48 1D+1 -0.02965 0.01634 0.02715 -0.00320 -0.00484 49 1D-1 -0.01114 0.00666 0.01364 0.00006 0.00207 50 1D+2 0.00541 -0.02482 -0.07260 -0.01773 0.00298 51 1D-2 0.07482 -0.00617 0.00815 0.01073 0.00621 52 17 O 1S 0.47653 -0.24430 -0.49687 -0.03432 0.04955 53 1PX 0.23618 -0.07419 -0.13651 -0.01027 0.00386 54 1PY 0.11718 -0.02574 -0.02519 0.01212 0.00987 55 1PZ -0.06830 0.03246 0.05102 -0.00948 -0.00913 56 18 H 1S 0.03049 0.07831 0.01712 -0.15475 0.09023 57 19 H 1S 0.03374 0.05442 -0.01887 -0.10070 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26575 0.10560 0.14538 -0.19176 2 1PX -0.08559 0.18384 0.14761 0.00134 -0.05208 3 1PY -0.16064 0.08740 0.17026 -0.11660 0.12765 4 1PZ 0.04256 -0.09420 -0.07209 -0.00367 0.02521 5 2 C 1S 0.26835 -0.20911 -0.29714 -0.04864 0.12729 6 1PX 0.17804 0.11896 0.02565 0.16419 -0.19340 7 1PY -0.03353 -0.05228 0.20079 -0.04620 0.03843 8 1PZ -0.08747 -0.06515 -0.00816 -0.09060 0.09391 9 3 C 1S -0.15306 -0.16657 0.20027 -0.16260 0.13017 10 1PX 0.14891 -0.23832 0.02318 -0.05170 0.10683 11 1PY 0.04238 -0.03089 0.31806 0.09733 -0.10796 12 1PZ -0.06096 0.10573 0.00149 0.00068 -0.07644 13 4 C 1S 0.10520 -0.20154 0.22714 0.13984 -0.15584 14 1PX -0.14441 -0.18320 -0.10339 0.08939 -0.12491 15 1PY 0.13548 0.11252 -0.28259 0.08295 -0.06000 16 1PZ 0.06293 0.08343 0.06121 -0.03756 0.06837 17 5 C 1S -0.29640 -0.17200 -0.28255 0.08110 -0.10918 18 1PX -0.14322 0.15734 -0.06831 -0.15530 0.19428 19 1PY 0.05005 -0.02314 -0.18795 0.05890 -0.06539 20 1PZ 0.07049 -0.08487 0.03769 0.08279 -0.10096 21 6 C 1S -0.25341 0.30967 0.09790 -0.16774 0.18876 22 1PX 0.03506 0.12679 0.06210 -0.05786 0.07498 23 1PY -0.20857 -0.13700 -0.22856 -0.06901 0.10494 24 1PZ -0.01926 -0.06665 -0.03095 0.02954 -0.03906 25 7 H 1S -0.12880 0.21033 -0.07592 0.10789 -0.17718 26 8 H 1S 0.15552 0.17756 0.05645 0.11266 -0.16631 27 9 H 1S 0.11190 -0.08053 -0.25494 -0.02143 0.06553 28 10 C 1S -0.32728 0.32716 -0.16773 0.10094 -0.24094 29 1PX -0.03948 -0.09166 0.07835 -0.16430 0.11448 30 1PY 0.00042 0.01059 0.15467 0.00905 0.03068 31 1PZ 0.01145 0.05287 -0.03180 0.01547 -0.11699 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11637 0.20963 33 1PX 0.01655 -0.09877 0.03093 0.14312 -0.11431 34 1PY 0.00056 0.04046 -0.18318 -0.06415 0.09309 35 1PZ -0.00078 0.05377 0.00330 -0.01970 0.09785 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04956 -0.06185 37 13 H 1S -0.12190 0.19839 0.04966 -0.12424 0.15280 38 14 H 1S 0.17366 0.12867 -0.17568 -0.08338 0.13067 39 15 O 1S 0.05049 -0.04614 -0.03670 -0.41150 -0.30340 40 1PX 0.03124 0.04679 -0.00923 -0.08624 -0.05595 41 1PY 0.03599 0.02007 -0.03590 -0.24661 -0.16207 42 1PZ 0.03222 0.06666 -0.02040 -0.03963 0.01660 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1.06148 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12852 29 1PX 1.08292 30 1PY 1.17447 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96651 34 1PY 1.06760 35 1PZ 0.91761 36 12 H 1S 0.85668 37 13 H 1S 0.84552 38 14 H 1S 0.85224 39 15 O 1S 1.88481 40 1PX 1.62244 41 1PY 1.50552 42 1PZ 1.62600 43 16 S 1S 1.88049 44 1PX 0.80206 45 1PY 0.82763 46 1PZ 0.81832 47 1D 0 0.07277 48 1D+1 0.05371 49 1D-1 0.04772 50 1D+2 0.09634 51 1D-2 0.20287 52 17 O 1S 1.87489 53 1PX 1.49509 54 1PY 1.62534 55 1PZ 1.63781 56 18 H 1S 0.85240 57 19 H 1S 0.82330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.821421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852238 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638771 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852400 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823304 Mulliken charges: 1 1 C -0.055120 2 C -0.259778 3 C 0.204480 4 C -0.142532 5 C -0.069794 6 C -0.221132 7 H 0.178579 8 H 0.141273 9 H 0.160586 10 C -0.543402 11 C -0.089206 12 H 0.143321 13 H 0.154483 14 H 0.147762 15 O -0.638771 16 S 1.198091 17 O -0.633137 18 H 0.147600 19 H 0.176696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086153 2 C -0.099192 3 C 0.204480 4 C -0.142532 5 C 0.073528 6 C -0.066649 10 C -0.188128 11 C 0.206156 15 O -0.638771 16 S 1.198091 17 O -0.633137 APT charges: 1 1 C 0.118521 2 C -0.407736 3 C 0.488808 4 C -0.430095 5 C 0.039163 6 C -0.438939 7 H 0.186798 8 H 0.172895 9 H 0.183924 10 C -0.885416 11 C 0.039304 12 H 0.161254 13 H 0.200997 14 H 0.185741 15 O -0.536370 16 S 1.399773 17 O -0.835808 18 H 0.129440 19 H 0.227729 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291416 2 C -0.223812 3 C 0.488808 4 C -0.430095 5 C 0.200417 6 C -0.237942 10 C -0.470889 11 C 0.354485 15 O -0.536370 16 S 1.399773 17 O -0.835808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5593 Z= -0.3812 Tot= 2.8993 N-N= 3.373169237356D+02 E-N=-6.031505228086D+02 KE=-3.430481064843D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168750 -0.903638 2 O -1.101673 -1.079766 3 O -1.080590 -0.893156 4 O -1.018450 -1.014065 5 O -0.992431 -1.003335 6 O -0.905682 -0.908854 7 O -0.848899 -0.859791 8 O -0.775888 -0.777236 9 O -0.747672 -0.660427 10 O -0.716775 -0.679389 11 O -0.636854 -0.621373 12 O -0.613530 -0.579000 13 O -0.593756 -0.609628 14 O -0.561415 -0.453680 15 O -0.544896 -0.420773 16 O -0.540176 -0.425691 17 O -0.531514 -0.525531 18 O -0.518630 -0.427132 19 O -0.513114 -0.530814 20 O -0.496813 -0.469528 21 O -0.481657 -0.445776 22 O -0.457802 -0.442634 23 O -0.443673 -0.332507 24 O -0.436209 -0.436597 25 O -0.427623 -0.277588 26 O -0.401407 -0.384052 27 O -0.380392 -0.366203 28 O -0.343873 -0.288670 29 O -0.312839 -0.335573 30 V -0.038814 -0.289059 31 V -0.013119 -0.177961 32 V 0.022812 -0.163504 33 V 0.030644 -0.238962 34 V 0.040727 -0.195764 35 V 0.088668 -0.205929 36 V 0.100935 -0.068800 37 V 0.138645 -0.214492 38 V 0.140117 -0.210257 39 V 0.156066 -0.225795 40 V 0.165493 -0.197082 41 V 0.179594 -0.216205 42 V 0.185513 -0.207825 43 V 0.189869 -0.214375 44 V 0.203156 -0.217388 45 V 0.205697 -0.239002 46 V 0.209847 -0.244563 47 V 0.210884 -0.255906 48 V 0.212368 -0.238410 49 V 0.219701 -0.221987 50 V 0.221232 -0.212580 51 V 0.222691 -0.224483 52 V 0.234460 -0.256056 53 V 0.279243 -0.063800 54 V 0.288644 -0.119641 55 V 0.294536 -0.095711 56 V 0.299887 -0.102750 57 V 0.331086 -0.035822 Total kinetic energy from orbitals=-3.430481064843D+01 Exact polarizability: 159.940 11.121 117.260 -17.465 0.056 47.190 Approx polarizability: 127.236 14.942 106.604 -18.819 -1.836 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 --- -351.4258 -1.9919 -1.4329 -0.7920 0.0340 0.3439 Low frequencies --- 0.6988 66.0794 95.9818 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2473228 37.4206075 41.2907169 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 -- -351.4258 66.0794 95.9818 Red. masses -- 7.2542 7.5135 5.8508 Frc consts -- 0.5278 0.0193 0.0318 IR Inten -- 33.3212 3.0366 0.9164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 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 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7574 158.3205 218.2934 Red. masses -- 4.9967 13.1353 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9361 6.9553 38.7874 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -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 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2610 291.7522 303.9410 Red. masses -- 3.7028 10.5584 10.8832 Frc consts -- 0.1249 0.5295 0.5924 IR Inten -- 8.3025 42.1603 109.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 -0.06 0.05 -0.14 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 -- 348.0318 419.6332 436.5452 Red. masses -- 2.7374 2.6536 2.5804 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5842 4.4478 8.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -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 -- 448.2485 489.3854 558.2109 Red. masses -- 2.8237 4.8025 6.7802 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6130 0.5112 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 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 -- 707.5399 712.6600 747.4607 Red. masses -- 1.4208 1.7276 1.1260 Frc consts -- 0.4191 0.5170 0.3706 IR Inten -- 21.3656 0.7034 7.5278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -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 -- 813.7854 822.3750 855.4500 Red. masses -- 1.2853 5.2330 2.8851 Frc consts -- 0.5015 2.0852 1.2439 IR Inten -- 51.7425 5.3754 28.5330 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -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 -- 893.3903 897.8409 945.4722 Red. masses -- 4.4443 1.6021 1.5384 Frc consts -- 2.0900 0.7609 0.8102 IR Inten -- 84.1722 16.4800 6.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 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 -- 955.6336 962.5800 985.6915 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0081 1.4698 3.7743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5396 1058.0226 1106.3643 Red. masses -- 1.3831 1.2669 1.7929 Frc consts -- 0.8823 0.8356 1.2930 IR Inten -- 122.5379 19.8337 4.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 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 -- 1166.9183 1178.6048 1194.4457 Red. masses -- 1.3697 11.5780 1.0587 Frc consts -- 1.0989 9.4759 0.8900 IR Inten -- 11.9491 266.7205 1.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.02 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 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 0.26 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4421 1301.9215 1322.5840 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0080 27.1132 23.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 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 -- 1359.6699 1382.1750 1448.0688 Red. masses -- 1.9047 1.9545 6.5210 Frc consts -- 2.0746 2.2000 8.0564 IR Inten -- 7.2012 14.5052 16.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7925 1651.1647 1658.8568 Red. masses -- 8.3379 9.6261 9.8550 Frc consts -- 12.1520 15.4625 15.9781 IR Inten -- 140.2977 98.3103 18.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.18 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.04 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 -- 1734.2951 2707.7532 2709.9480 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0375 4.7355 4.7332 IR Inten -- 48.6770 34.8209 63.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8993 2746.8389 2756.4967 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5721 50.1818 71.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 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 -- 2761.2223 2765.5682 2776.0351 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7896 IR Inten -- 225.1325 209.2435 112.1733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 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 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -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 0.22 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.387342612.153283048.67225 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00493 Z 0.01922 -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) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01111 0.69090 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.7 (Joules/Mol) 82.76784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.07 138.10 155.04 227.79 314.08 (Kelvin) 344.24 419.77 437.30 500.74 603.76 628.09 644.93 704.12 803.14 1017.99 1025.36 1075.43 1170.85 1183.21 1230.80 1285.39 1291.79 1360.32 1374.94 1384.94 1418.19 1497.10 1522.26 1591.81 1678.93 1695.75 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.45 2262.89 2375.65 2386.72 2495.26 3895.85 3899.01 3947.85 3952.08 3965.98 3972.78 3979.03 3994.09 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.481 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 27.869 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 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 0.838 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 0.857720D-44 -44.066655 -101.467222 Total V=0 0.400427D+17 16.602523 38.228722 Vib (Bot) 0.104698D-57 -57.980060 -133.504021 Vib (Bot) 1 0.312275D+01 0.494538 1.138715 Vib (Bot) 2 0.213982D+01 0.330378 0.760723 Vib (Bot) 3 0.190157D+01 0.279113 0.642681 Vib (Bot) 4 0.127760D+01 0.106393 0.244979 Vib (Bot) 5 0.906783D+00 -0.042497 -0.097852 Vib (Bot) 6 0.819803D+00 -0.086291 -0.198692 Vib (Bot) 7 0.654837D+00 -0.183867 -0.423369 Vib (Bot) 8 0.624308D+00 -0.204601 -0.471111 Vib (Bot) 9 0.530799D+00 -0.275070 -0.633373 Vib (Bot) 10 0.418553D+00 -0.378250 -0.870953 Vib (Bot) 11 0.397085D+00 -0.401117 -0.923605 Vib (Bot) 12 0.383115D+00 -0.416671 -0.959419 Vib (Bot) 13 0.338986D+00 -0.469818 -1.081796 Vib (Bot) 14 0.278915D+00 -0.554529 -1.276850 Vib (V=0) 0.488785D+03 2.689118 6.191923 Vib (V=0) 1 0.366253D+01 0.563781 1.298154 Vib (V=0) 2 0.269746D+01 0.430955 0.992312 Vib (V=0) 3 0.246621D+01 0.392030 0.902682 Vib (V=0) 4 0.187195D+01 0.272294 0.626981 Vib (V=0) 5 0.153550D+01 0.186249 0.428855 Vib (V=0) 6 0.146025D+01 0.164427 0.378606 Vib (V=0) 7 0.132390D+01 0.121855 0.280582 Vib (V=0) 8 0.129985D+01 0.113893 0.262249 Vib (V=0) 9 0.122921D+01 0.089626 0.206372 Vib (V=0) 10 0.115206D+01 0.061476 0.141554 Vib (V=0) 11 0.113850D+01 0.056331 0.129708 Vib (V=0) 12 0.112990D+01 0.053041 0.122131 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956954D+06 5.980891 13.771511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003547 0.000001607 -0.000001155 2 6 -0.000003907 0.000000531 0.000001295 3 6 0.000024604 0.000005372 -0.000000332 4 6 0.000002064 -0.000007722 -0.000005545 5 6 -0.000002075 0.000000941 0.000002564 6 6 0.000001431 -0.000002068 -0.000000837 7 1 -0.000000560 -0.000002426 0.000001154 8 1 0.000000073 -0.000000165 -0.000000262 9 1 -0.000000277 -0.000000283 -0.000000365 10 6 -0.000023772 0.000003674 -0.000005470 11 6 0.000002142 0.000002913 0.000007577 12 1 0.000000192 0.000000267 0.000000084 13 1 0.000000112 0.000000060 -0.000000035 14 1 -0.000000832 0.000001937 0.000001786 15 8 -0.000004927 0.000010032 -0.000009245 16 16 0.000004187 -0.000007673 0.000004338 17 8 -0.000011638 0.000002897 -0.000002143 18 1 0.000001503 -0.000001492 -0.000002675 19 1 0.000008133 -0.000008402 0.000009266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024604 RMS 0.000006162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020253 RMS 0.000003514 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 --- -0.02605 0.00278 0.00624 0.00849 0.01078 Eigenvalues --- 0.01307 0.01468 0.01601 0.01882 0.01942 Eigenvalues --- 0.02127 0.02281 0.02338 0.02585 0.02850 Eigenvalues --- 0.03042 0.03100 0.03696 0.04319 0.05047 Eigenvalues --- 0.05546 0.05757 0.06613 0.08301 0.10321 Eigenvalues --- 0.10862 0.10946 0.11088 0.11168 0.13925 Eigenvalues --- 0.14805 0.15017 0.16397 0.23766 0.25919 Eigenvalues --- 0.26159 0.26236 0.27145 0.27328 0.27769 Eigenvalues --- 0.28035 0.32117 0.36391 0.39633 0.42077 Eigenvalues --- 0.44622 0.51090 0.60785 0.63172 0.64074 Eigenvalues --- 0.70799 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 D20 1 -0.68155 -0.47652 0.26936 0.23613 -0.18785 R20 D17 A22 R19 R9 1 -0.15334 -0.15107 0.10597 0.10365 0.08538 Angle between quadratic step and forces= 61.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014086 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00003 -0.00003 2.75785 R7 2.59235 0.00002 0.00000 0.00006 0.00006 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58992 0.00001 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 4.43936 0.00001 0.00000 -0.00015 -0.00015 4.43921 R15 2.04577 0.00001 0.00000 0.00003 0.00003 2.04580 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92589 0.00001 0.00000 0.00013 0.00013 3.92602 R18 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R19 2.74748 0.00001 0.00000 0.00005 0.00005 2.74753 R20 4.17108 0.00000 0.00000 0.00004 0.00004 4.17112 R21 2.69824 0.00001 0.00000 0.00003 0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 1.71892 0.00000 0.00000 0.00010 0.00010 1.71902 A21 2.12650 0.00000 0.00000 -0.00012 -0.00012 2.12638 A22 1.50476 0.00000 0.00000 -0.00003 -0.00003 1.50473 A23 1.94800 0.00000 0.00000 -0.00002 -0.00002 1.94797 A24 1.81097 0.00001 0.00000 0.00026 0.00026 1.81122 A25 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A26 1.67307 0.00000 0.00000 -0.00003 -0.00003 1.67305 A27 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A28 1.72898 0.00000 0.00000 0.00004 0.00004 1.72903 A29 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A30 2.12834 0.00000 0.00000 -0.00011 -0.00011 2.12823 A31 1.87645 0.00000 0.00000 -0.00021 -0.00021 1.87624 A32 1.68580 0.00000 0.00000 0.00007 0.00007 1.68587 A33 1.73538 0.00001 0.00000 0.00022 0.00022 1.73560 A34 2.24714 0.00000 0.00000 -0.00017 -0.00017 2.24697 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D5 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13756 0.00000 0.00000 -0.00003 -0.00003 -3.13759 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01000 0.00000 0.00000 0.00005 0.00005 0.01004 D10 3.02980 0.00000 0.00000 0.00003 0.00003 3.02983 D11 3.13205 0.00000 0.00000 0.00006 0.00006 3.13211 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01413 0.00000 0.00000 -0.00006 -0.00006 0.01407 D14 3.02245 0.00000 0.00000 0.00004 0.00004 3.02249 D15 -3.00423 0.00000 0.00000 -0.00004 -0.00004 -3.00427 D16 0.00409 0.00000 0.00000 0.00006 0.00006 0.00415 D17 2.77236 0.00000 0.00000 -0.00011 -0.00011 2.77225 D18 -1.92270 0.00000 0.00000 -0.00007 -0.00007 -1.92277 D19 0.03331 0.00001 0.00000 0.00027 0.00027 0.03359 D20 -0.49610 0.00000 0.00000 -0.00013 -0.00013 -0.49622 D21 1.09203 0.00000 0.00000 -0.00009 -0.00009 1.09194 D22 3.04804 0.00001 0.00000 0.00025 0.00025 3.04830 D23 -0.02957 0.00000 0.00000 0.00004 0.00004 -0.02953 D24 3.12319 0.00000 0.00000 0.00003 0.00003 3.12322 D25 -3.03846 0.00000 0.00000 -0.00006 -0.00006 -3.03852 D26 0.11429 0.00000 0.00000 -0.00006 -0.00006 0.11423 D27 -2.90371 0.00000 0.00000 -0.00009 -0.00009 -2.90380 D28 -1.07883 0.00000 0.00000 -0.00005 -0.00005 -1.07889 D29 0.39440 0.00000 0.00000 -0.00012 -0.00012 0.39428 D30 0.10151 0.00000 0.00000 0.00000 0.00000 0.10151 D31 1.92639 0.00000 0.00000 0.00004 0.00004 1.92643 D32 -2.88357 0.00000 0.00000 -0.00002 -0.00002 -2.88359 D33 0.02042 0.00000 0.00000 0.00000 0.00000 0.02043 D34 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12319 D35 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D36 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D37 -0.88439 0.00000 0.00000 0.00026 0.00026 -0.88413 D38 3.10995 0.00000 0.00000 0.00035 0.00035 3.11029 D39 1.25909 0.00000 0.00000 0.00027 0.00027 1.25937 D40 -1.02976 0.00000 0.00000 0.00036 0.00036 -1.02939 D41 -3.08091 0.00000 0.00000 0.00025 0.00025 -3.08066 D42 0.91342 0.00000 0.00000 0.00034 0.00034 0.91376 D43 0.98817 0.00000 0.00000 0.00029 0.00029 0.98845 D44 -3.13292 0.00000 0.00000 0.00032 0.00032 -3.13261 D45 -0.05947 0.00000 0.00000 -0.00030 -0.00030 -0.05977 D46 1.82042 0.00001 0.00000 0.00000 0.00000 1.82042 D47 -0.54815 0.00000 0.00000 -0.00019 -0.00019 -0.54834 D48 1.33174 0.00001 0.00000 0.00011 0.00011 1.33185 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.008623D-08 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) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3492 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(15,18) 2.2072 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3791 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4951 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1574 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6889 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9924 -DE/DX = 0.0 ! ! A20 A(3,10,16) 98.487 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8394 -DE/DX = 0.0 ! ! A22 A(7,10,16) 86.2163 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6121 -DE/DX = 0.0 ! ! A24 A(16,10,19) 103.7607 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1081 -DE/DX = 0.0 ! ! A26 A(4,11,15) 95.8601 -DE/DX = 0.0 ! ! A27 A(4,11,18) 124.0108 -DE/DX = 0.0 ! ! A28 A(14,11,15) 99.0635 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A30 A(11,15,16) 121.9449 -DE/DX = 0.0 ! ! A31 A(16,15,18) 107.5127 -DE/DX = 0.0 ! ! A32 A(10,16,15) 96.5892 -DE/DX = 0.0 ! ! A33 A(10,16,17) 99.4298 -DE/DX = 0.0 ! ! A34 A(15,16,17) 128.7515 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1528 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9841 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0652 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2786 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6105 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7689 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3421 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5729 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5948 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4531 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.525 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8096 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1738 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1296 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2346 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8446 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.1626 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 1.9087 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -28.4242 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 62.5686 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 174.64 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.6941 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.9455 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.091 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.5486 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.3703 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -61.8125 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 22.5974 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.8161 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 110.3738 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.2163 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1702 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.4969 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.3877 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -50.6717 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 178.1867 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 72.1408 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -59.0008 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -176.5232 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 52.3353 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 56.6178 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -179.5033 -DE/DX = 0.0 ! ! D45 D(11,15,16,10) -3.4076 -DE/DX = 0.0 ! ! D46 D(11,15,16,17) 104.3023 -DE/DX = 0.0 ! ! D47 D(18,15,16,10) -31.4067 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 16:03:14 2017.