Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8340. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\exo\TS_berny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51371 -2.04476 0.54407 C -1.0264 -1.35206 -0.52962 C 0.22939 0.05775 1.49439 C 0.13969 -1.3104 1.57706 H -0.46464 -3.12876 0.54629 H 0.66353 -1.86104 2.35883 C -1.43149 0.06945 -0.38698 C -0.74289 0.82857 0.6904 H 0.81174 0.62566 2.22136 H -1.34718 -1.86812 -1.43605 C -0.9893 2.12113 0.95339 H -0.48854 2.67407 1.73461 H -1.70096 2.71875 0.40326 C -2.37353 0.59368 -1.18401 H -2.86507 0.0381 -1.96965 H -2.71834 1.61552 -1.10868 O 0.76191 -0.80926 -1.24189 S 1.62615 0.04295 -0.44492 O 2.03064 1.39908 -0.58104 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3768 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4785 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0903 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3407 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.452 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4217 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4559 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4023 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.4905 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.5509 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.2862 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.664 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 116.8908 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 91.0504 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 95.4729 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.6031 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.8818 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 116.2321 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.9529 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.6524 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.985 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.5919 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 120.5887 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.8132 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.6182 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 121.0901 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 123.2788 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 123.3466 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 123.6571 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9946 calculate D2E/DX2 analytically ! ! A25 A(7,14,15) 123.4246 calculate D2E/DX2 analytically ! ! A26 A(7,14,16) 123.5227 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0526 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.7371 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 132.5817 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -26.1262 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 167.1567 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.8598 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 163.1742 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -3.5429 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -102.8399 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.887 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.8411 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.7688 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.9593 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 25.6432 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -153.4803 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -167.0749 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) 13.8016 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -70.3989 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 110.4777 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -62.8642 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 57.9045 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) 175.0465 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 24.0596 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -163.385 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -173.7455 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -1.1901 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,7) -22.8426 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) 155.8901 calculate D2E/DX2 analytically ! ! D26 D(9,3,8,7) 174.1687 calculate D2E/DX2 analytically ! ! D27 D(9,3,8,11) -7.0986 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) -1.3514 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,11) 179.9467 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 177.7404 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -0.9614 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,15) -1.3912 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,16) 178.7354 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,15) 179.5602 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,16) -0.3131 calculate D2E/DX2 analytically ! ! D36 D(3,8,11,12) 1.4747 calculate D2E/DX2 analytically ! ! D37 D(3,8,11,13) -179.0339 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) -179.8922 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -0.4008 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -109.3407 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513705 -2.044756 0.544073 2 6 0 -1.026396 -1.352058 -0.529621 3 6 0 0.229388 0.057747 1.494390 4 6 0 0.139692 -1.310401 1.577061 5 1 0 -0.464642 -3.128756 0.546285 6 1 0 0.663525 -1.861035 2.358830 7 6 0 -1.431489 0.069447 -0.386978 8 6 0 -0.742885 0.828568 0.690395 9 1 0 0.811738 0.625658 2.221357 10 1 0 -1.347181 -1.868117 -1.436052 11 6 0 -0.989295 2.121128 0.953392 12 1 0 -0.488535 2.674068 1.734612 13 1 0 -1.700955 2.718748 0.403256 14 6 0 -2.373531 0.593678 -1.184008 15 1 0 -2.865070 0.038101 -1.969647 16 1 0 -2.718338 1.615515 -1.108680 17 8 0 0.761914 -0.809262 -1.241887 18 16 0 1.626150 0.042945 -0.444924 19 8 0 2.030635 1.399084 -0.581038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376772 0.000000 3 C 2.424007 2.767881 0.000000 4 C 1.425927 2.408237 1.373575 0.000000 5 H 1.085112 2.151696 3.396231 2.175806 0.000000 6 H 2.170937 3.384973 2.148827 1.090303 2.482981 7 C 2.485767 1.484966 2.509620 2.868805 3.469045 8 C 2.886161 2.514746 1.478475 2.477964 3.969710 9 H 3.420700 3.854605 1.090933 2.148275 4.304723 10 H 2.155639 1.091255 3.844738 3.405978 2.509531 11 C 4.212875 3.776735 2.456707 3.665920 5.291718 12 H 4.866756 4.650348 2.723647 4.036767 5.923298 13 H 4.911249 4.230455 3.463773 4.582558 5.978481 14 C 3.661496 2.455379 3.773092 4.191099 4.527062 15 H 4.023183 2.717892 4.644955 4.840061 4.703292 16 H 4.581439 3.464746 4.229859 4.893110 5.506919 17 O 2.518591 2.000001 2.919332 2.929978 3.175225 18 S 3.148903 2.998201 2.390000 2.851232 3.926015 19 O 4.427141 4.113012 3.057953 3.946437 5.291370 6 7 8 9 10 6 H 0.000000 7 C 3.956679 0.000000 8 C 3.463471 1.487001 0.000000 9 H 2.494896 3.484946 2.191317 0.000000 10 H 4.294662 2.204953 3.486984 4.925087 0.000000 11 C 4.534831 2.490286 1.341863 2.662308 4.663861 12 H 4.720598 3.489177 2.135639 2.474594 5.605518 13 H 5.512662 2.777747 2.138487 3.741677 4.954547 14 C 5.272668 1.340716 2.495509 4.662990 2.679059 15 H 5.898594 2.135645 3.493470 5.606127 2.494469 16 H 5.962132 2.137092 2.785385 4.952817 3.758049 17 O 3.752475 2.512771 2.946289 3.749071 2.367943 18 S 3.523184 3.058303 2.741985 2.848135 3.670857 19 O 4.597846 3.713744 3.103940 3.152351 4.776536 11 12 13 14 15 11 C 0.000000 12 H 1.080189 0.000000 13 H 1.079935 1.801241 0.000000 14 C 2.969460 4.049639 2.736364 0.000000 15 H 4.049900 5.130085 3.764532 1.080511 0.000000 16 H 2.738134 3.765218 2.130291 1.081072 1.803061 17 O 4.058715 4.749395 4.606417 3.435492 3.795085 18 S 3.621420 4.018094 4.353040 4.104510 4.742980 19 O 3.463495 3.651580 4.078616 4.517624 5.267679 16 17 18 19 16 H 0.000000 17 O 4.243753 0.000000 18 S 4.667775 1.452002 0.000000 19 O 4.783095 2.631191 1.421706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513707 -2.044756 0.544073 2 6 0 -1.026397 -1.352057 -0.529621 3 6 0 0.229388 0.057747 1.494390 4 6 0 0.139691 -1.310401 1.577061 5 1 0 -0.464644 -3.128756 0.546285 6 1 0 0.663524 -1.861035 2.358830 7 6 0 -1.431489 0.069448 -0.386978 8 6 0 -0.742884 0.828569 0.690395 9 1 0 0.811738 0.625657 2.221357 10 1 0 -1.347182 -1.868116 -1.436052 11 6 0 -0.989294 2.121129 0.953392 12 1 0 -0.488533 2.674068 1.734612 13 1 0 -1.700953 2.718749 0.403256 14 6 0 -2.373531 0.593680 -1.184008 15 1 0 -2.865070 0.038103 -1.969647 16 1 0 -2.718337 1.615517 -1.108680 17 8 0 0.761913 -0.809263 -1.241887 18 16 0 1.626150 0.042944 -0.444924 19 8 0 2.030636 1.399083 -0.581038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941975 1.0849026 0.9268151 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.970764775059 -3.864028049139 1.028148944823 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.939609393695 -2.555017824213 -1.000838665699 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 0.433480406588 0.109125782272 2.823987814249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.263977631011 -2.476299122395 2.980213363381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.878050647481 -5.912491245335 1.032329019029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.253877775546 -3.516847309455 4.457542672560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.705122247569 0.131237884990 -0.731282460926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.403848219138 1.565767720239 1.304657452039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.533963208903 1.182321231239 4.197756351894 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 H10 Shell 10 S 6 bf 28 - 28 -2.545805908040 -3.530227557052 -2.713745014057 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 C11 Shell 11 SP 6 bf 29 - 32 -1.869493840173 4.008352472825 1.801649755810 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 33 - 33 -0.923193813834 5.053256945185 3.277941605343 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 34 - 34 -3.214335509806 5.137691592857 0.762043379969 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 C14 Shell 14 SP 6 bf 35 - 38 -4.485322905086 1.121892213857 -2.237450880620 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 H15 Shell 15 S 6 bf 39 - 39 -5.414197770416 0.072004520877 -3.722093429934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.136912284453 3.052884775244 -2.095101590482 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 O17 Shell 17 SP 6 bf 41 - 44 1.439807500951 -1.529284522155 -2.346826339465 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 S18 Shell 18 SPD 6 bf 45 - 53 3.072978038849 0.081152115946 -0.840784531422 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 O19 Shell 19 SP 6 bf 54 - 57 3.837345797390 2.643882862240 -1.098002714274 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7357398870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835394381352E-02 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.75D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.13D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.37D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.41D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.29D-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 -- -1.17200 -1.10803 -1.07848 -1.01417 -0.99042 Alpha occ. eigenvalues -- -0.90040 -0.84519 -0.77039 -0.74388 -0.71717 Alpha occ. eigenvalues -- -0.63235 -0.60639 -0.59850 -0.58335 -0.54443 Alpha occ. eigenvalues -- -0.53879 -0.52601 -0.52153 -0.50958 -0.48995 Alpha occ. eigenvalues -- -0.47324 -0.45292 -0.44170 -0.43351 -0.42677 Alpha occ. eigenvalues -- -0.40182 -0.37248 -0.34751 -0.31073 Alpha virt. eigenvalues -- -0.03062 -0.01336 0.02263 0.02962 0.04386 Alpha virt. eigenvalues -- 0.08670 0.10526 0.13640 0.13880 0.15266 Alpha virt. eigenvalues -- 0.16605 0.17803 0.19069 0.19697 0.20802 Alpha virt. eigenvalues -- 0.21232 0.21337 0.21587 0.21988 0.22392 Alpha virt. eigenvalues -- 0.22725 0.22791 0.23819 0.28542 0.29489 Alpha virt. eigenvalues -- 0.29976 0.30760 0.33617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17200 -1.10803 -1.07848 -1.01417 -0.99042 1 1 C 1S 0.06477 -0.26201 -0.18762 0.33735 0.19079 2 1PX 0.00945 -0.01018 0.00852 0.04821 -0.06455 3 1PY 0.03676 -0.10473 -0.07192 0.06009 0.01971 4 1PZ -0.00343 0.01701 -0.00099 0.04890 -0.11674 5 2 C 1S 0.06912 -0.27857 -0.20224 0.08454 0.38370 6 1PX 0.02310 -0.03885 0.01807 0.08058 -0.03470 7 1PY 0.02545 -0.04551 -0.03519 -0.12241 0.02099 8 1PZ 0.02261 -0.07319 -0.06312 0.10257 0.00263 9 3 C 1S 0.11650 -0.24125 -0.22816 0.16432 -0.34540 10 1PX -0.00015 0.05755 0.05639 0.03460 0.03825 11 1PY -0.00896 0.06297 0.02098 -0.17789 -0.05568 12 1PZ -0.04840 0.05155 0.03439 0.03136 0.00303 13 4 C 1S 0.08306 -0.26331 -0.20415 0.39127 -0.12237 14 1PX -0.00153 0.03416 0.03324 -0.01889 -0.03790 15 1PY 0.03016 -0.04798 -0.04665 -0.00151 -0.12333 16 1PZ -0.03172 0.07869 0.04423 -0.06134 -0.05175 17 5 H 1S 0.01510 -0.07514 -0.05414 0.12662 0.07673 18 6 H 1S 0.02189 -0.07734 -0.06189 0.15290 -0.05271 19 7 C 1S 0.08107 -0.27155 -0.26733 -0.33614 0.27468 20 1PX 0.03387 -0.04460 -0.01019 0.08758 -0.09004 21 1PY -0.00462 0.03430 -0.00083 -0.14293 -0.12623 22 1PZ 0.01605 -0.03375 -0.03443 0.04916 -0.14630 23 8 C 1S 0.10607 -0.24677 -0.27982 -0.27834 -0.33936 24 1PX 0.02900 -0.00272 0.00590 0.10195 -0.08053 25 1PY -0.02711 0.06692 0.02870 -0.12807 -0.11840 26 1PZ -0.01129 0.01599 0.00606 0.07466 -0.13977 27 9 H 1S 0.03897 -0.06653 -0.07868 0.04702 -0.16312 28 10 H 1S 0.01642 -0.08686 -0.06363 0.01112 0.17541 29 11 C 1S 0.03677 -0.09786 -0.15161 -0.30112 -0.34684 30 1PX 0.01050 -0.00803 -0.01159 0.00819 -0.05084 31 1PY -0.02516 0.06205 0.07717 0.08955 0.10714 32 1PZ -0.00671 0.01389 0.01728 0.04913 -0.01250 33 12 H 1S 0.01288 -0.03048 -0.05144 -0.09866 -0.15118 34 13 H 1S 0.01074 -0.03421 -0.05520 -0.13704 -0.10949 35 14 C 1S 0.02288 -0.11601 -0.14560 -0.36074 0.28134 36 1PX 0.01556 -0.05055 -0.05126 -0.08290 0.05622 37 1PY -0.00542 0.02947 0.02559 0.01696 -0.08470 38 1PZ 0.01056 -0.04229 -0.04985 -0.07965 0.02612 39 15 H 1S 0.00638 -0.03909 -0.04827 -0.12577 0.13118 40 16 H 1S 0.00783 -0.03859 -0.05420 -0.15503 0.07882 41 17 O 1S 0.39706 -0.33384 0.54105 -0.07678 0.02029 42 1PX 0.11734 -0.00657 0.13701 -0.02072 -0.04989 43 1PY 0.15868 -0.02843 0.10209 -0.03036 -0.01629 44 1PZ 0.12206 -0.09065 0.08257 0.01045 0.00274 45 18 S 1S 0.61971 0.06970 0.10186 0.00374 -0.01067 46 1PX -0.08794 0.18301 -0.14944 0.01942 0.02843 47 1PY 0.13012 0.28910 -0.27024 0.01828 0.02597 48 1PZ -0.13906 0.01452 -0.15619 0.04515 -0.03684 49 1D 0 -0.03926 -0.02375 0.01352 -0.00211 -0.00846 50 1D+1 0.02647 -0.01611 0.03836 -0.00781 0.00179 51 1D-1 0.02262 -0.02282 0.04055 -0.00736 -0.00495 52 1D+2 -0.04947 -0.04237 0.02103 -0.00390 -0.00610 53 1D-2 0.07167 0.00719 0.02105 -0.00019 0.00582 54 19 O 1S 0.46482 0.45905 -0.32125 0.04423 0.08103 55 1PX -0.09559 -0.03229 0.01687 0.00100 0.00285 56 1PY -0.24710 -0.15385 0.07329 -0.01111 -0.01749 57 1PZ 0.00675 0.01685 -0.03395 0.00839 -0.00958 6 7 8 9 10 O O O O O Eigenvalues -- -0.90040 -0.84519 -0.77039 -0.74388 -0.71717 1 1 C 1S -0.26551 0.31018 -0.09856 0.11246 -0.23584 2 1PX 0.09588 0.10113 -0.08599 -0.04527 0.02593 3 1PY 0.02033 -0.08857 -0.00528 -0.05171 0.13060 4 1PZ 0.18953 0.16328 -0.19060 -0.07091 0.06714 5 2 C 1S -0.32238 -0.18909 0.26106 0.01115 0.13849 6 1PX -0.05805 0.04715 -0.04231 -0.02008 -0.11674 7 1PY 0.13763 -0.14302 -0.12660 -0.11045 0.21334 8 1PZ -0.06906 0.06068 -0.15862 0.07344 -0.10997 9 3 C 1S 0.27066 -0.24238 0.27576 0.03703 -0.13615 10 1PX 0.05908 0.04527 0.12600 0.04766 0.10712 11 1PY -0.16350 -0.11738 0.05727 0.10166 -0.23393 12 1PZ 0.06872 0.06531 0.16112 -0.06858 0.08228 13 4 C 1S 0.28894 0.27613 -0.06519 -0.14062 0.20663 14 1PX 0.08333 -0.01722 0.08453 -0.01402 0.10994 15 1PY 0.14155 -0.24112 0.19047 0.00208 0.01001 16 1PZ 0.09941 -0.01867 0.09201 -0.08092 0.13184 17 5 H 1S -0.12841 0.19329 -0.04422 0.08015 -0.18697 18 6 H 1S 0.15118 0.18287 -0.02357 -0.10435 0.18287 19 7 C 1S 0.12492 -0.15349 -0.23142 -0.09247 0.18738 20 1PX -0.14437 -0.16375 -0.11851 -0.04175 0.03426 21 1PY 0.10908 0.15435 -0.17771 0.01713 -0.18145 22 1PZ -0.11601 -0.09394 -0.21891 -0.02292 -0.05662 23 8 C 1S -0.14282 -0.13809 -0.22179 -0.01176 -0.20141 24 1PX 0.03299 -0.11261 0.15578 0.08351 -0.12565 25 1PY -0.16715 0.25034 0.13635 0.00475 0.07919 26 1PZ -0.02206 -0.00112 0.22955 0.03997 -0.11119 27 9 H 1S 0.11595 -0.10319 0.24712 0.03778 -0.06806 28 10 H 1S -0.13883 -0.08009 0.24264 0.00021 0.07640 29 11 C 1S -0.32193 0.31952 0.18320 -0.02895 0.24332 30 1PX -0.01578 -0.05095 0.04976 0.02955 -0.07666 31 1PY 0.03461 0.07776 0.13435 -0.00157 0.20863 32 1PZ -0.00049 -0.01835 0.11059 0.01374 -0.00081 33 12 H 1S -0.14210 0.14913 0.18650 -0.00101 0.16030 34 13 H 1S -0.12590 0.20263 0.08459 -0.02568 0.20541 35 14 C 1S 0.37116 0.26634 0.17417 0.10506 -0.22840 36 1PX 0.01886 -0.05711 -0.11151 -0.06198 0.14486 37 1PY -0.01351 0.07537 -0.04031 0.02848 -0.13582 38 1PZ 0.01382 -0.02406 -0.14362 -0.04958 0.09200 39 15 H 1S 0.16388 0.12584 0.18504 0.07928 -0.14928 40 16 H 1S 0.15552 0.17977 0.08140 0.07393 -0.19867 41 17 O 1S -0.04103 0.04013 0.10654 -0.47482 -0.16547 42 1PX 0.05176 0.07248 -0.07458 0.18864 0.02885 43 1PY 0.03087 -0.00522 -0.06218 0.14871 0.07508 44 1PZ -0.00657 -0.02058 -0.02369 0.16682 0.05377 45 18 S 1S 0.03729 -0.00780 -0.05142 0.48701 0.17302 46 1PX -0.00666 0.04286 0.00335 0.00042 0.01997 47 1PY -0.01842 -0.02067 0.00957 -0.05163 -0.01530 48 1PZ 0.02675 -0.05725 0.03769 0.06569 -0.00236 49 1D 0 0.00708 -0.00081 0.00031 0.00738 0.00067 50 1D+1 -0.00069 0.00691 -0.00352 -0.00360 0.00198 51 1D-1 0.00222 0.00517 -0.00197 0.00337 -0.00523 52 1D+2 0.00251 -0.00911 -0.00217 0.00848 0.00398 53 1D-2 -0.00158 0.00758 0.00015 -0.00954 0.00009 54 19 O 1S -0.04476 0.03355 0.05709 -0.47600 -0.16015 55 1PX 0.00057 0.01538 0.00732 -0.07328 -0.01806 56 1PY -0.00319 -0.00429 0.02439 -0.23256 -0.10020 57 1PZ 0.00622 -0.01632 0.01511 0.04275 0.00101 11 12 13 14 15 O O O O O Eigenvalues -- -0.63235 -0.60639 -0.59850 -0.58335 -0.54443 1 1 C 1S -0.04574 -0.03022 0.18787 -0.02110 -0.01979 2 1PX -0.00415 -0.09601 -0.06866 -0.21667 -0.04489 3 1PY 0.37046 -0.04840 -0.13856 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1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09285 52 1D+2 0.00000 0.11002 53 1D-2 0.00000 0.00000 0.17729 54 19 O 1S 0.00000 0.00000 0.00000 1.87380 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57313 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47513 57 1PZ 0.00000 1.68260 Gross orbital populations: 1 1 1 C 1S 1.10335 2 1PX 1.11199 3 1PY 1.08030 4 1PZ 1.01494 5 2 C 1S 1.12433 6 1PX 0.84643 7 1PY 0.96190 8 1PZ 0.99325 9 3 C 1S 1.11901 10 1PX 1.07910 11 1PY 1.01832 12 1PZ 1.09521 13 4 C 1S 1.10857 14 1PX 0.95359 15 1PY 0.98169 16 1PZ 0.98281 17 5 H 1S 0.83656 18 6 H 1S 0.86194 19 7 C 1S 1.09801 20 1PX 0.97227 21 1PY 0.96545 22 1PZ 0.96754 23 8 C 1S 1.08550 24 1PX 0.95348 25 1PY 0.95133 26 1PZ 0.95256 27 9 H 1S 0.83428 28 10 H 1S 0.85482 29 11 C 1S 1.12256 30 1PX 1.09215 31 1PY 1.03425 32 1PZ 1.10288 33 12 H 1S 0.83951 34 13 H 1S 0.84067 35 14 C 1S 1.12355 36 1PX 1.03036 37 1PY 1.12552 38 1PZ 1.05012 39 15 H 1S 0.84274 40 16 H 1S 0.83998 41 17 O 1S 1.88581 42 1PX 1.51848 43 1PY 1.55763 44 1PZ 1.64466 45 18 S 1S 1.88754 46 1PX 0.79535 47 1PY 0.79878 48 1PZ 0.86760 49 1D 0 0.06723 50 1D+1 0.03925 51 1D-1 0.09285 52 1D+2 0.11002 53 1D-2 0.17729 54 19 O 1S 1.87380 55 1PX 1.57313 56 1PY 1.47513 57 1PZ 1.68260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310595 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.925918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.311632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.026666 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836559 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861945 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.003269 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.942874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854815 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.840668 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.329542 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842740 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839977 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606581 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.835911 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.604660 Mulliken charges: 1 1 C -0.310595 2 C 0.074082 3 C -0.311632 4 C -0.026666 5 H 0.163441 6 H 0.138055 7 C -0.003269 8 C 0.057126 9 H 0.165717 10 H 0.145185 11 C -0.351850 12 H 0.160486 13 H 0.159332 14 C -0.329542 15 H 0.157260 16 H 0.160023 17 O -0.606581 18 S 1.164089 19 O -0.604660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147154 2 C 0.219267 3 C -0.145915 4 C 0.111389 7 C -0.003269 8 C 0.057126 11 C -0.032032 14 C -0.012259 17 O -0.606581 18 S 1.164089 19 O -0.604660 APT charges: 1 1 C -0.310595 2 C 0.074082 3 C -0.311632 4 C -0.026666 5 H 0.163441 6 H 0.138055 7 C -0.003269 8 C 0.057126 9 H 0.165717 10 H 0.145185 11 C -0.351850 12 H 0.160486 13 H 0.159332 14 C -0.329542 15 H 0.157260 16 H 0.160023 17 O -0.606581 18 S 1.164089 19 O -0.604660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.147154 2 C 0.219267 3 C -0.145915 4 C 0.111389 7 C -0.003269 8 C 0.057126 11 C -0.032032 14 C -0.012259 17 O -0.606581 18 S 1.164089 19 O -0.604660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5500 Y= -0.9175 Z= 1.4866 Tot= 1.8314 N-N= 3.487357398870D+02 E-N=-6.258068926786D+02 KE=-3.454446334165D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171997 -0.922926 2 O -1.108033 -1.008587 3 O -1.078481 -0.960417 4 O -1.014171 -1.023749 5 O -0.990421 -1.005043 6 O -0.900399 -0.911507 7 O -0.845192 -0.861174 8 O -0.770393 -0.775768 9 O -0.743877 -0.631645 10 O -0.717169 -0.718587 11 O -0.632350 -0.629405 12 O -0.606393 -0.580918 13 O -0.598505 -0.611079 14 O -0.583350 -0.486101 15 O -0.544435 -0.395799 16 O -0.538789 -0.444772 17 O -0.526011 -0.515999 18 O -0.521528 -0.452066 19 O -0.509576 -0.530353 20 O -0.489945 -0.485419 21 O -0.473243 -0.391351 22 O -0.452922 -0.438225 23 O -0.441702 -0.380211 24 O -0.433505 -0.352848 25 O -0.426774 -0.385092 26 O -0.401821 -0.393372 27 O -0.372479 -0.362017 28 O -0.347513 -0.273932 29 O -0.310734 -0.343870 30 V -0.030621 -0.285595 31 V -0.013361 -0.172254 32 V 0.022631 -0.109262 33 V 0.029617 -0.272440 34 V 0.043857 -0.251863 35 V 0.086704 -0.226265 36 V 0.105264 -0.047866 37 V 0.136403 -0.221277 38 V 0.138798 -0.223612 39 V 0.152663 -0.240691 40 V 0.166050 -0.186819 41 V 0.178029 -0.210861 42 V 0.190693 -0.243088 43 V 0.196974 -0.216284 44 V 0.208025 -0.197998 45 V 0.212319 -0.245509 46 V 0.213367 -0.218503 47 V 0.215875 -0.230662 48 V 0.219878 -0.233018 49 V 0.223919 -0.241884 50 V 0.227255 -0.237965 51 V 0.227911 -0.240231 52 V 0.238192 -0.250517 53 V 0.285420 -0.064755 54 V 0.294894 -0.127069 55 V 0.299759 -0.103748 56 V 0.307601 -0.108301 57 V 0.336175 -0.047095 Total kinetic energy from orbitals=-3.454446334165D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.652 17.630 121.763 22.813 5.036 71.558 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 0.000002331 0.000011357 -0.000000180 2 6 -0.008089065 -0.002439753 0.003209998 3 6 -0.003138292 0.000056137 0.004435409 4 6 -0.000004883 -0.000020052 -0.000004384 5 1 0.000003730 -0.000003361 -0.000005963 6 1 -0.000003818 -0.000000906 0.000005443 7 6 -0.000005549 0.000005226 0.000010885 8 6 -0.000030149 0.000009201 -0.000041125 9 1 -0.000011960 -0.000004594 -0.000008247 10 1 -0.000002117 0.000001190 0.000012062 11 6 0.000017042 -0.000011860 0.000012349 12 1 -0.000006275 -0.000001820 -0.000005493 13 1 -0.000000803 0.000000661 -0.000001904 14 6 0.000005913 0.000000102 0.000016668 15 1 -0.000000895 -0.000000658 -0.000000894 16 1 0.000001940 -0.000002872 -0.000001594 17 8 0.008111897 0.002430912 -0.003222588 18 16 0.003157889 -0.000011860 -0.004427904 19 8 -0.000006935 -0.000017051 0.000017461 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111897 RMS 0.001977487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014695223 RMS 0.002620496 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02848 0.00182 0.00767 0.01054 0.01188 Eigenvalues --- 0.01685 0.01825 0.01933 0.01985 0.02083 Eigenvalues --- 0.02372 0.02878 0.03713 0.04133 0.04445 Eigenvalues --- 0.04560 0.06712 0.07855 0.08114 0.08537 Eigenvalues --- 0.08596 0.10172 0.10449 0.10679 0.10800 Eigenvalues --- 0.10918 0.13767 0.14617 0.14862 0.15729 Eigenvalues --- 0.17968 0.19447 0.26012 0.26385 0.26846 Eigenvalues --- 0.26902 0.27275 0.27932 0.27995 0.28055 Eigenvalues --- 0.30438 0.36886 0.37397 0.39245 0.45740 Eigenvalues --- 0.50326 0.57256 0.61260 0.73425 0.75648 Eigenvalues --- 0.77380 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 D21 1 0.77010 0.21451 -0.20997 0.19448 -0.18254 D25 D11 D4 R18 D12 1 0.17409 -0.17409 0.16075 -0.14682 -0.14076 RFO step: Lambda0=4.274874460D-03 Lambda=-1.44439852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04509476 RMS(Int)= 0.00316007 Iteration 2 RMS(Cart)= 0.00415964 RMS(Int)= 0.00058753 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00058751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60172 0.00087 0.00000 0.03398 0.03397 2.63570 R2 2.69461 0.00073 0.00000 -0.03416 -0.03412 2.66049 R3 2.05056 0.00000 0.00000 -0.00163 -0.00163 2.04894 R4 2.80618 0.00054 0.00000 0.00752 0.00751 2.81369 R5 2.06217 -0.00001 0.00000 0.00045 0.00045 2.06263 R6 3.77945 0.01344 0.00000 -0.22294 -0.22294 3.55652 R7 2.59568 -0.00010 0.00000 0.02766 0.02770 2.62339 R8 2.79391 0.00041 0.00000 0.00179 0.00177 2.79569 R9 2.06157 -0.00001 0.00000 -0.00131 -0.00131 2.06025 R10 2.06037 0.00000 0.00000 0.00047 0.00047 2.06085 R11 2.81003 0.00100 0.00000 -0.00010 -0.00013 2.80989 R12 2.53359 -0.00001 0.00000 -0.00174 -0.00174 2.53184 R13 2.53575 -0.00001 0.00000 -0.00114 -0.00114 2.53461 R14 2.04126 -0.00001 0.00000 -0.00040 -0.00040 2.04086 R15 2.04078 0.00000 0.00000 -0.00082 -0.00082 2.03996 R16 2.04187 0.00000 0.00000 0.00022 0.00022 2.04209 R17 2.04293 0.00000 0.00000 0.00112 0.00112 2.04405 R18 2.74389 -0.00056 0.00000 0.03953 0.03953 2.78342 R19 2.68664 -0.00002 0.00000 0.00947 0.00947 2.69610 A1 2.06744 0.00139 0.00000 -0.01068 -0.01196 2.05548 A2 2.11887 -0.00088 0.00000 -0.00965 -0.00903 2.10984 A3 2.08550 -0.00030 0.00000 0.01852 0.01909 2.10459 A4 2.10401 -0.00205 0.00000 -0.02399 -0.02667 2.07734 A5 2.11684 0.00061 0.00000 -0.00375 -0.00451 2.11234 A6 1.65220 0.00384 0.00000 0.02942 0.03021 1.68241 A7 2.04013 0.00103 0.00000 0.00805 0.00695 2.04708 A8 1.58913 0.00316 0.00000 0.05807 0.05869 1.64782 A9 1.66632 -0.00528 0.00000 0.00001 -0.00031 1.66601 A10 2.10492 -0.00071 0.00000 -0.02024 -0.02285 2.08207 A11 2.10978 0.00047 0.00000 -0.00748 -0.00845 2.10133 A12 2.02863 0.00039 0.00000 0.00108 -0.00005 2.02858 A13 2.09357 0.00023 0.00000 -0.00486 -0.00607 2.08750 A14 2.07088 -0.00010 0.00000 0.01397 0.01456 2.08544 A15 2.11159 -0.00001 0.00000 -0.00984 -0.00926 2.10233 A16 2.01746 0.00081 0.00000 -0.00845 -0.00961 2.00785 A17 2.10467 -0.00037 0.00000 0.00191 0.00248 2.10715 A18 2.16095 -0.00045 0.00000 0.00659 0.00716 2.16811 A19 2.01792 0.00053 0.00000 -0.00852 -0.00970 2.00821 A20 2.11342 -0.00029 0.00000 0.00698 0.00757 2.12099 A21 2.15162 -0.00026 0.00000 0.00165 0.00223 2.15385 A22 2.15280 0.00000 0.00000 -0.00110 -0.00110 2.15171 A23 2.15822 0.00000 0.00000 0.00067 0.00067 2.15890 A24 1.97213 0.00000 0.00000 0.00042 0.00041 1.97254 A25 2.15417 0.00000 0.00000 0.00184 0.00184 2.15600 A26 2.15588 0.00000 0.00000 -0.00233 -0.00233 2.15354 A27 1.97314 0.00000 0.00000 0.00050 0.00050 1.97364 A28 2.08981 0.01470 0.00000 0.01802 0.01802 2.10783 A29 2.31399 0.00003 0.00000 -0.03614 -0.03614 2.27784 D1 -0.45599 -0.00014 0.00000 -0.10801 -0.10751 -0.56350 D2 2.91744 0.00187 0.00000 -0.00774 -0.00801 2.90942 D3 1.18438 0.00560 0.00000 -0.02557 -0.02578 1.15860 D4 2.84793 -0.00160 0.00000 -0.09695 -0.09652 2.75141 D5 -0.06184 0.00042 0.00000 0.00332 0.00298 -0.05886 D6 -1.79489 0.00414 0.00000 -0.01452 -0.01479 -1.80968 D7 0.01548 0.00072 0.00000 0.01392 0.01390 0.02938 D8 -2.99919 -0.00037 0.00000 0.02113 0.02120 -2.97800 D9 2.99793 0.00209 0.00000 0.00046 0.00027 2.99820 D10 -0.01674 0.00100 0.00000 0.00766 0.00757 -0.00917 D11 0.44756 0.00020 0.00000 0.09243 0.09181 0.53937 D12 -2.67874 0.00121 0.00000 0.08901 0.08852 -2.59022 D13 -2.91601 -0.00176 0.00000 -0.00487 -0.00527 -2.92127 D14 0.24088 -0.00075 0.00000 -0.00829 -0.00856 0.23232 D15 -1.22869 -0.00599 0.00000 0.02554 0.02586 -1.20284 D16 1.92820 -0.00498 0.00000 0.02212 0.02256 1.95076 D17 -1.09719 0.00022 0.00000 -0.04022 -0.04054 -1.13773 D18 1.01062 -0.00124 0.00000 -0.05614 -0.05592 0.95470 D19 3.05514 -0.00020 0.00000 -0.04124 -0.04114 3.01400 D20 0.41992 -0.00111 0.00000 0.09416 0.09382 0.51373 D21 -2.85161 0.00000 0.00000 0.08855 0.08821 -2.76340 D22 -3.03243 -0.00048 0.00000 -0.00686 -0.00660 -3.03904 D23 -0.02077 0.00063 0.00000 -0.01247 -0.01221 -0.03298 D24 -0.39868 0.00125 0.00000 -0.10232 -0.10199 -0.50067 D25 2.72080 0.00027 0.00000 -0.09679 -0.09659 2.62421 D26 3.03982 0.00062 0.00000 -0.00456 -0.00442 3.03540 D27 -0.12389 -0.00035 0.00000 0.00097 0.00098 -0.12291 D28 -0.02359 -0.00106 0.00000 0.01060 0.01055 -0.01304 D29 3.14066 -0.00007 0.00000 0.00486 0.00496 -3.13756 D30 3.10216 -0.00211 0.00000 0.01409 0.01392 3.11608 D31 -0.01678 -0.00111 0.00000 0.00835 0.00833 -0.00845 D32 -0.02428 -0.00054 0.00000 0.00298 0.00292 -0.02137 D33 3.11952 -0.00054 0.00000 0.00197 0.00191 3.12143 D34 3.13392 0.00054 0.00000 -0.00060 -0.00054 3.13338 D35 -0.00546 0.00054 0.00000 -0.00160 -0.00154 -0.00701 D36 0.02574 0.00052 0.00000 -0.00534 -0.00528 0.02046 D37 -3.12473 0.00052 0.00000 -0.00662 -0.00656 -3.13129 D38 -3.13971 -0.00052 0.00000 0.00050 0.00044 -3.13927 D39 -0.00699 -0.00052 0.00000 -0.00078 -0.00084 -0.00784 D40 -1.90836 0.00002 0.00000 0.09081 0.09081 -1.81755 Item Value Threshold Converged? Maximum Force 0.014695 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.146873 0.001800 NO RMS Displacement 0.046453 0.001200 NO Predicted change in Energy= 1.676347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523818 -2.033073 0.557802 2 6 0 -0.962089 -1.328690 -0.563398 3 6 0 0.279053 0.065398 1.447860 4 6 0 0.127504 -1.308738 1.574277 5 1 0 -0.535367 -3.117147 0.573610 6 1 0 0.616273 -1.846244 2.387603 7 6 0 -1.407367 0.082822 -0.401189 8 6 0 -0.725476 0.837166 0.683687 9 1 0 0.863310 0.625479 2.178323 10 1 0 -1.274901 -1.851150 -1.469237 11 6 0 -0.999454 2.116643 0.978387 12 1 0 -0.501453 2.663285 1.765489 13 1 0 -1.731240 2.709312 0.450602 14 6 0 -2.365607 0.592973 -1.186407 15 1 0 -2.848750 0.036544 -1.976796 16 1 0 -2.734219 1.605709 -1.094282 17 8 0 0.747013 -0.868751 -1.203286 18 16 0 1.624694 0.027384 -0.431204 19 8 0 1.952913 1.401379 -0.631025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394750 0.000000 3 C 2.416689 2.743915 0.000000 4 C 1.407872 2.399430 1.388236 0.000000 5 H 1.084251 2.161819 3.399439 2.170501 0.000000 6 H 2.163998 3.386370 2.156666 1.090554 2.496406 7 C 2.485424 1.488943 2.502658 2.862645 3.456938 8 C 2.880066 2.510406 1.479413 2.475001 3.960410 9 H 3.408535 3.829868 1.090240 2.155801 4.305653 10 H 2.169357 1.091494 3.820652 3.394691 2.514534 11 C 4.198007 3.774760 2.462233 3.654909 5.269894 12 H 4.849204 4.644541 2.731134 4.026055 5.902128 13 H 4.894851 4.233821 3.467864 4.567527 5.949190 14 C 3.651105 2.459836 3.769871 4.177737 4.495824 15 H 4.014076 2.724160 4.638130 4.824727 4.669270 16 H 4.566836 3.468858 4.232593 4.879003 5.470118 17 O 2.464161 1.882028 2.849596 2.879625 3.139609 18 S 3.136833 2.923672 2.311510 2.837033 3.945072 19 O 4.398065 3.994382 2.984697 3.942108 5.297147 6 7 8 9 10 6 H 0.000000 7 C 3.948896 0.000000 8 C 3.450262 1.486932 0.000000 9 H 2.492837 3.479128 2.191572 0.000000 10 H 4.295554 2.213261 3.487691 4.900033 0.000000 11 C 4.505656 2.491194 1.341258 2.670825 4.670130 12 H 4.687450 3.489120 2.134290 2.487099 5.607298 13 H 5.478675 2.780087 2.137947 3.749542 4.969088 14 C 5.254992 1.339793 2.499383 4.663515 2.691351 15 H 5.882113 2.135946 3.496778 5.602789 2.509582 16 H 5.938459 2.135439 2.790498 4.961149 3.770951 17 O 3.723852 2.488013 2.939225 3.698855 2.263620 18 S 3.531723 3.032717 2.724340 2.783353 3.607500 19 O 4.630959 3.617029 3.036540 3.111542 4.658361 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.079501 1.800950 0.000000 14 C 2.978972 4.058935 2.749747 0.000000 15 H 4.059533 5.139481 3.779520 1.080627 0.000000 16 H 2.750711 3.779153 2.147223 1.081664 1.803948 17 O 4.089306 4.779913 4.656137 3.438797 3.787795 18 S 3.638421 4.036575 4.385500 4.100333 4.732932 19 O 3.437773 3.655079 4.056302 4.428497 5.170091 16 17 18 19 16 H 0.000000 17 O 4.272448 0.000000 18 S 4.683045 1.472920 0.000000 19 O 4.714400 2.633471 1.426716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374393 -2.056800 0.579387 2 6 0 -0.864084 -1.396228 -0.547189 3 6 0 0.275433 0.102326 1.449035 4 6 0 0.224072 -1.277978 1.588040 5 1 0 -0.307299 -3.138672 0.604913 6 1 0 0.751616 -1.771249 2.405161 7 6 0 -1.410300 -0.019290 -0.396720 8 6 0 -0.783430 0.792296 0.680001 9 1 0 0.818532 0.709879 2.173290 10 1 0 -1.139416 -1.948176 -1.447692 11 6 0 -1.149047 2.051169 0.963793 12 1 0 -0.690927 2.639580 1.744978 13 1 0 -1.922582 2.584429 0.432193 14 6 0 -2.404058 0.412927 -1.184552 15 1 0 -2.846655 -0.184199 -1.968964 16 1 0 -2.844994 1.397075 -1.100750 17 8 0 0.806315 -0.819441 -1.194581 18 16 0 1.617759 0.144913 -0.432300 19 8 0 1.845237 1.537216 -0.645058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963874 1.1078301 0.9407386 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9574899396 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 0.006828 -0.001768 -0.036296 Ang= 4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943098662657E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002745985 -0.001418442 0.004224532 2 6 0.001695596 0.002690399 -0.003622629 3 6 0.001933992 0.003340309 -0.001707633 4 6 -0.000759378 -0.004364484 -0.001191426 5 1 -0.000281362 -0.000040571 0.000259448 6 1 -0.000304534 0.000005946 0.000121376 7 6 -0.000824497 0.000684249 -0.000393731 8 6 -0.000585229 0.000374451 0.000115696 9 1 -0.000045269 0.000059528 0.000239235 10 1 -0.000546221 -0.000315813 -0.000143723 11 6 -0.000002145 -0.000103081 -0.000103416 12 1 -0.000011880 -0.000014786 0.000003552 13 1 0.000046420 0.000018538 -0.000038752 14 6 0.000111986 -0.000025228 0.000152568 15 1 -0.000002994 -0.000001072 0.000012469 16 1 0.000030215 0.000012779 -0.000022545 17 8 -0.004381450 -0.003106047 -0.002081928 18 16 0.001088495 0.001661674 0.004161992 19 8 0.000092269 0.000541651 0.000014917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381450 RMS 0.001605059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006574066 RMS 0.001244280 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05261 0.00185 0.00865 0.01075 0.01252 Eigenvalues --- 0.01690 0.01826 0.01933 0.01983 0.02091 Eigenvalues --- 0.02371 0.02876 0.03720 0.04228 0.04445 Eigenvalues --- 0.04585 0.06703 0.07843 0.08156 0.08537 Eigenvalues --- 0.08596 0.10156 0.10426 0.10679 0.10797 Eigenvalues --- 0.10901 0.13741 0.14617 0.14861 0.15716 Eigenvalues --- 0.17965 0.19424 0.26012 0.26386 0.26846 Eigenvalues --- 0.26902 0.27273 0.27931 0.27990 0.28055 Eigenvalues --- 0.30359 0.36854 0.37371 0.39242 0.45732 Eigenvalues --- 0.50327 0.57206 0.61204 0.73433 0.75648 Eigenvalues --- 0.77381 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D21 D1 1 -0.76338 -0.20783 0.20107 0.18005 -0.17982 R18 D25 D11 D4 R2 1 0.17857 -0.16665 0.15754 -0.15586 -0.14131 RFO step: Lambda0=6.587732225D-04 Lambda=-3.92570156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01616614 RMS(Int)= 0.00022203 Iteration 2 RMS(Cart)= 0.00030797 RMS(Int)= 0.00005183 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63570 0.00382 0.00000 -0.00497 -0.00497 2.63072 R2 2.66049 -0.00194 0.00000 0.00549 0.00549 2.66598 R3 2.04894 0.00005 0.00000 0.00036 0.00036 2.04930 R4 2.81369 0.00063 0.00000 -0.00253 -0.00254 2.81115 R5 2.06263 0.00043 0.00000 0.00058 0.00058 2.06321 R6 3.55652 -0.00384 0.00000 0.08216 0.08216 3.63868 R7 2.62339 0.00375 0.00000 -0.00309 -0.00308 2.62030 R8 2.79569 0.00059 0.00000 -0.00005 -0.00004 2.79564 R9 2.06025 0.00017 0.00000 0.00042 0.00042 2.06067 R10 2.06085 -0.00005 0.00000 -0.00029 -0.00029 2.06056 R11 2.80989 -0.00014 0.00000 0.00016 0.00016 2.81005 R12 2.53184 -0.00019 0.00000 0.00036 0.00036 2.53220 R13 2.53461 -0.00013 0.00000 0.00023 0.00023 2.53484 R14 2.04086 -0.00001 0.00000 0.00013 0.00013 2.04099 R15 2.03996 0.00000 0.00000 0.00023 0.00023 2.04019 R16 2.04209 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R17 2.04405 0.00000 0.00000 -0.00026 -0.00026 2.04379 R18 2.78342 0.00423 0.00000 -0.00451 -0.00451 2.77891 R19 2.69610 0.00054 0.00000 -0.00109 -0.00109 2.69501 A1 2.05548 -0.00085 0.00000 0.00378 0.00362 2.05910 A2 2.10984 0.00062 0.00000 0.00195 0.00199 2.11183 A3 2.10459 0.00020 0.00000 -0.00359 -0.00356 2.10104 A4 2.07734 0.00083 0.00000 0.01014 0.00991 2.08725 A5 2.11234 -0.00010 0.00000 -0.00083 -0.00086 2.11147 A6 1.68241 -0.00180 0.00000 -0.00906 -0.00897 1.67344 A7 2.04708 -0.00059 0.00000 -0.00181 -0.00186 2.04522 A8 1.64782 -0.00062 0.00000 -0.01770 -0.01763 1.63019 A9 1.66601 0.00198 0.00000 0.00337 0.00334 1.66935 A10 2.08207 0.00021 0.00000 0.00677 0.00657 2.08863 A11 2.10133 -0.00019 0.00000 0.00136 0.00132 2.10265 A12 2.02858 -0.00013 0.00000 0.00054 0.00050 2.02908 A13 2.08750 0.00000 0.00000 0.00236 0.00224 2.08974 A14 2.08544 -0.00004 0.00000 -0.00242 -0.00237 2.08307 A15 2.10233 0.00003 0.00000 0.00099 0.00104 2.10337 A16 2.00785 -0.00026 0.00000 0.00261 0.00248 2.01033 A17 2.10715 0.00021 0.00000 -0.00048 -0.00041 2.10674 A18 2.16811 0.00006 0.00000 -0.00215 -0.00208 2.16603 A19 2.00821 0.00001 0.00000 0.00389 0.00377 2.01198 A20 2.12099 0.00009 0.00000 -0.00262 -0.00256 2.11843 A21 2.15385 -0.00009 0.00000 -0.00127 -0.00121 2.15264 A22 2.15171 -0.00001 0.00000 0.00027 0.00027 2.15198 A23 2.15890 0.00001 0.00000 -0.00012 -0.00012 2.15877 A24 1.97254 0.00000 0.00000 -0.00015 -0.00015 1.97239 A25 2.15600 0.00000 0.00000 -0.00047 -0.00047 2.15553 A26 2.15354 0.00000 0.00000 0.00055 0.00055 2.15409 A27 1.97364 0.00000 0.00000 -0.00008 -0.00008 1.97356 A28 2.10783 -0.00657 0.00000 -0.01426 -0.01426 2.09357 A29 2.27784 0.00015 0.00000 0.00423 0.00423 2.28207 D1 -0.56350 0.00005 0.00000 0.03480 0.03486 -0.52864 D2 2.90942 -0.00034 0.00000 0.00913 0.00914 2.91856 D3 1.15860 -0.00154 0.00000 0.01103 0.01101 1.16962 D4 2.75141 0.00024 0.00000 0.02133 0.02136 2.77277 D5 -0.05886 -0.00015 0.00000 -0.00434 -0.00436 -0.06322 D6 -1.80968 -0.00135 0.00000 -0.00245 -0.00248 -1.81216 D7 0.02938 -0.00022 0.00000 -0.00717 -0.00716 0.02222 D8 -2.97800 -0.00017 0.00000 -0.01510 -0.01508 -2.99308 D9 2.99820 -0.00036 0.00000 0.00683 0.00682 3.00503 D10 -0.00917 -0.00031 0.00000 -0.00109 -0.00110 -0.01027 D11 0.53937 -0.00007 0.00000 -0.02983 -0.02990 0.50947 D12 -2.59022 -0.00039 0.00000 -0.02832 -0.02838 -2.61860 D13 -2.92127 0.00039 0.00000 -0.00504 -0.00506 -2.92633 D14 0.23232 0.00007 0.00000 -0.00353 -0.00354 0.22878 D15 -1.20284 0.00222 0.00000 -0.01092 -0.01089 -1.21372 D16 1.95076 0.00190 0.00000 -0.00941 -0.00937 1.94139 D17 -1.13773 0.00045 0.00000 0.02413 0.02410 -1.11362 D18 0.95470 0.00091 0.00000 0.02999 0.03002 0.98472 D19 3.01400 0.00049 0.00000 0.02599 0.02599 3.03999 D20 0.51373 0.00027 0.00000 -0.02582 -0.02584 0.48789 D21 -2.76340 0.00021 0.00000 -0.01808 -0.01809 -2.78149 D22 -3.03904 -0.00006 0.00000 -0.00183 -0.00183 -3.04086 D23 -0.03298 -0.00012 0.00000 0.00591 0.00593 -0.02706 D24 -0.50067 -0.00048 0.00000 0.02851 0.02853 -0.47213 D25 2.62421 -0.00007 0.00000 0.02848 0.02850 2.65271 D26 3.03540 -0.00015 0.00000 0.00538 0.00539 3.04078 D27 -0.12291 0.00026 0.00000 0.00536 0.00535 -0.11756 D28 -0.01304 0.00047 0.00000 -0.00091 -0.00092 -0.01396 D29 -3.13756 0.00005 0.00000 -0.00087 -0.00087 -3.13843 D30 3.11608 0.00080 0.00000 -0.00247 -0.00248 3.11359 D31 -0.00845 0.00038 0.00000 -0.00243 -0.00243 -0.01088 D32 -0.02137 0.00018 0.00000 -0.00122 -0.00122 -0.02259 D33 3.12143 0.00021 0.00000 -0.00010 -0.00010 3.12133 D34 3.13338 -0.00017 0.00000 0.00040 0.00040 3.13378 D35 -0.00701 -0.00014 0.00000 0.00152 0.00152 -0.00549 D36 0.02046 -0.00024 0.00000 0.00017 0.00017 0.02063 D37 -3.13129 -0.00028 0.00000 -0.00016 -0.00015 -3.13144 D38 -3.13927 0.00021 0.00000 0.00019 0.00018 -3.13909 D39 -0.00784 0.00017 0.00000 -0.00014 -0.00015 -0.00798 D40 -1.81755 0.00017 0.00000 -0.03076 -0.03076 -1.84831 Item Value Threshold Converged? Maximum Force 0.006574 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.054574 0.001800 NO RMS Displacement 0.016160 0.001200 NO Predicted change in Energy= 1.361382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516125 -2.037437 0.553444 2 6 0 -0.982525 -1.334959 -0.554251 3 6 0 0.266904 0.065238 1.458424 4 6 0 0.134740 -1.310351 1.572273 5 1 0 -0.515370 -3.121788 0.567373 6 1 0 0.630881 -1.849253 2.379988 7 6 0 -1.416071 0.079446 -0.397908 8 6 0 -0.731267 0.835233 0.684241 9 1 0 0.848095 0.627389 2.190070 10 1 0 -1.303652 -1.858169 -1.457115 11 6 0 -0.997856 2.118495 0.969676 12 1 0 -0.498496 2.667511 1.754354 13 1 0 -1.724421 2.712288 0.435729 14 6 0 -2.370594 0.593583 -1.185374 15 1 0 -2.857080 0.037356 -1.973831 16 1 0 -2.731757 1.609281 -1.098080 17 8 0 0.755398 -0.848275 -1.225321 18 16 0 1.630775 0.026260 -0.430729 19 8 0 1.979443 1.398455 -0.602146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392118 0.000000 3 C 2.419372 2.751815 0.000000 4 C 1.410777 2.402289 1.386604 0.000000 5 H 1.084441 2.160795 3.400449 2.171122 0.000000 6 H 2.165017 3.387822 2.155698 1.090402 2.493754 7 C 2.489209 1.487597 2.505708 2.866733 3.462792 8 C 2.883682 2.511320 1.479391 2.478325 3.964629 9 H 3.411882 3.838396 1.090461 2.155315 4.306798 10 H 2.166722 1.091803 3.829687 3.397979 2.513300 11 C 4.204412 3.774776 2.460560 3.660994 5.277803 12 H 4.855825 4.645827 2.728597 4.032062 5.909754 13 H 4.902419 4.232100 3.466721 4.574913 5.959494 14 C 3.658525 2.458521 3.771633 4.184050 4.507545 15 H 4.021436 2.722574 4.641166 4.831371 4.682042 16 H 4.575490 3.467580 4.232227 4.885881 5.483532 17 O 2.488952 1.925506 2.876737 2.902630 3.161877 18 S 3.136339 2.949155 2.330357 2.834901 3.938572 19 O 4.400978 4.030770 2.992693 3.933022 5.293814 6 7 8 9 10 6 H 0.000000 7 C 3.953049 0.000000 8 C 3.455064 1.487016 0.000000 9 H 2.493392 3.482000 2.192056 0.000000 10 H 4.297191 2.211087 3.488186 4.910191 0.000000 11 C 4.514951 2.490565 1.341381 2.668388 4.668691 12 H 4.697666 3.488877 2.134612 2.482993 5.607458 13 H 5.489558 2.778828 2.138094 3.747314 4.964773 14 C 5.261949 1.339983 2.498249 4.664197 2.687618 15 H 5.889049 2.135840 3.495860 5.604867 2.504625 16 H 5.946911 2.135806 2.788867 4.958970 3.767173 17 O 3.743757 2.502110 2.948016 3.721703 2.305060 18 S 3.523843 3.047487 2.734381 2.800453 3.635299 19 O 4.610787 3.648426 3.052861 3.109818 4.702689 11 12 13 14 15 11 C 0.000000 12 H 1.080046 0.000000 13 H 1.079623 1.801020 0.000000 14 C 2.975569 4.055606 2.744891 0.000000 15 H 4.056117 5.136147 3.774143 1.080611 0.000000 16 H 2.746147 3.774081 2.141009 1.081528 1.803773 17 O 4.085784 4.776135 4.646094 3.442728 3.794022 18 S 3.639819 4.035417 4.384385 4.111241 4.745748 19 O 3.442876 3.647434 4.064720 4.462152 5.208269 16 17 18 19 16 H 0.000000 17 O 4.268023 0.000000 18 S 4.688603 1.470534 0.000000 19 O 4.741919 2.633330 1.426140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397507 -2.053333 0.582152 2 6 0 -0.908773 -1.392549 -0.531385 3 6 0 0.267933 0.101838 1.457246 4 6 0 0.215464 -1.277544 1.588486 5 1 0 -0.334469 -3.135602 0.609219 6 1 0 0.745592 -1.777054 2.399924 7 6 0 -1.422001 -0.003486 -0.389806 8 6 0 -0.776489 0.803686 0.679308 9 1 0 0.819428 0.705417 2.178807 10 1 0 -1.203693 -1.944474 -1.426055 11 6 0 -1.114892 2.073004 0.950636 12 1 0 -0.644084 2.659439 1.725834 13 1 0 -1.876892 2.617503 0.413548 14 6 0 -2.408232 0.445281 -1.178166 15 1 0 -2.865791 -0.147661 -1.957127 16 1 0 -2.826653 1.439616 -1.101197 17 8 0 0.795112 -0.815428 -1.217884 18 16 0 1.622683 0.117639 -0.438794 19 8 0 1.891214 1.505329 -0.628751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962909 1.0991431 0.9349119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4549932638 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000547 -0.000874 0.007754 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953076202677E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282221 0.000208652 -0.000656468 2 6 -0.000822877 -0.000417950 0.000647885 3 6 -0.000411446 -0.000457830 0.000405539 4 6 0.000098309 0.000515467 0.000238048 5 1 0.000093897 -0.000002843 -0.000067656 6 1 0.000071602 -0.000029167 -0.000037077 7 6 0.000302518 -0.000129679 0.000054238 8 6 0.000123571 -0.000070429 -0.000091707 9 1 0.000027932 0.000004862 -0.000042924 10 1 0.000192619 0.000076059 0.000011893 11 6 0.000022551 0.000030170 -0.000007925 12 1 0.000005243 0.000004001 -0.000002746 13 1 -0.000006606 -0.000001536 0.000007253 14 6 -0.000004046 0.000010199 -0.000056814 15 1 0.000000236 0.000000615 -0.000006227 16 1 -0.000007521 -0.000000173 0.000005194 17 8 0.000684382 0.000306042 0.000229289 18 16 -0.000182758 0.000006343 -0.000552618 19 8 0.000094613 -0.000052802 -0.000077176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822877 RMS 0.000261026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311670 RMS 0.000221605 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06480 0.00185 0.00964 0.01084 0.01305 Eigenvalues --- 0.01690 0.01825 0.01931 0.01987 0.02120 Eigenvalues --- 0.02404 0.02888 0.03755 0.04217 0.04444 Eigenvalues --- 0.04583 0.06729 0.07856 0.08170 0.08537 Eigenvalues --- 0.08596 0.10173 0.10437 0.10680 0.10800 Eigenvalues --- 0.10908 0.13754 0.14646 0.14862 0.15727 Eigenvalues --- 0.17967 0.19507 0.26014 0.26391 0.26846 Eigenvalues --- 0.26902 0.27277 0.27932 0.27996 0.28058 Eigenvalues --- 0.30736 0.36880 0.37383 0.39250 0.45737 Eigenvalues --- 0.50329 0.57231 0.61246 0.73418 0.75648 Eigenvalues --- 0.77378 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 R18 1 -0.75690 -0.20710 0.19796 -0.18502 0.18327 D21 D25 D11 D4 R2 1 0.17608 -0.16860 0.16071 -0.15480 -0.14455 RFO step: Lambda0=2.108651279D-05 Lambda=-1.23246100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388996 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63072 -0.00049 0.00000 0.00144 0.00144 2.63216 R2 2.66598 0.00026 0.00000 -0.00147 -0.00147 2.66451 R3 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04928 R4 2.81115 -0.00019 0.00000 0.00021 0.00021 2.81136 R5 2.06321 -0.00010 0.00000 -0.00013 -0.00013 2.06308 R6 3.63868 0.00074 0.00000 -0.01487 -0.01487 3.62381 R7 2.62030 -0.00048 0.00000 0.00121 0.00121 2.62151 R8 2.79564 -0.00003 0.00000 0.00006 0.00006 2.79570 R9 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06063 R10 2.06056 0.00002 0.00000 0.00003 0.00003 2.06059 R11 2.81005 0.00005 0.00000 -0.00005 -0.00005 2.81000 R12 2.53220 0.00005 0.00000 -0.00001 -0.00001 2.53219 R13 2.53484 0.00003 0.00000 -0.00001 -0.00001 2.53483 R14 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R15 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R16 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R17 2.04379 0.00000 0.00000 0.00007 0.00007 2.04386 R18 2.77891 -0.00042 0.00000 0.00181 0.00181 2.78072 R19 2.69501 -0.00002 0.00000 0.00031 0.00031 2.69532 A1 2.05910 0.00020 0.00000 -0.00042 -0.00042 2.05868 A2 2.11183 -0.00013 0.00000 -0.00064 -0.00064 2.11119 A3 2.10104 -0.00007 0.00000 0.00077 0.00077 2.10180 A4 2.08725 -0.00007 0.00000 -0.00074 -0.00074 2.08651 A5 2.11147 -0.00007 0.00000 -0.00018 -0.00018 2.11129 A6 1.67344 0.00037 0.00000 -0.00030 -0.00030 1.67314 A7 2.04522 0.00016 0.00000 0.00051 0.00051 2.04574 A8 1.63019 -0.00005 0.00000 0.00246 0.00246 1.63265 A9 1.66935 -0.00037 0.00000 -0.00072 -0.00073 1.66862 A10 2.08863 0.00001 0.00000 -0.00074 -0.00075 2.08789 A11 2.10265 0.00003 0.00000 -0.00053 -0.00053 2.10212 A12 2.02908 0.00001 0.00000 -0.00009 -0.00009 2.02899 A13 2.08974 -0.00009 0.00000 -0.00043 -0.00043 2.08931 A14 2.08307 0.00003 0.00000 0.00051 0.00051 2.08358 A15 2.10337 0.00006 0.00000 -0.00025 -0.00025 2.10312 A16 2.01033 0.00001 0.00000 -0.00032 -0.00032 2.01001 A17 2.10674 -0.00003 0.00000 0.00003 0.00003 2.10677 A18 2.16603 0.00001 0.00000 0.00030 0.00030 2.16633 A19 2.01198 0.00003 0.00000 -0.00054 -0.00054 2.01144 A20 2.11843 -0.00003 0.00000 0.00044 0.00044 2.11887 A21 2.15264 0.00000 0.00000 0.00011 0.00011 2.15275 A22 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A23 2.15877 0.00000 0.00000 0.00005 0.00005 2.15883 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15553 0.00000 0.00000 0.00008 0.00008 2.15561 A26 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09357 0.00131 0.00000 0.00215 0.00215 2.09572 A29 2.28207 -0.00002 0.00000 -0.00094 -0.00094 2.28113 D1 -0.52864 0.00010 0.00000 -0.00326 -0.00326 -0.53189 D2 2.91856 0.00002 0.00000 -0.00179 -0.00179 2.91678 D3 1.16962 0.00025 0.00000 -0.00070 -0.00070 1.16892 D4 2.77277 0.00005 0.00000 -0.00132 -0.00132 2.77145 D5 -0.06322 -0.00002 0.00000 0.00015 0.00015 -0.06307 D6 -1.81216 0.00020 0.00000 0.00124 0.00124 -1.81093 D7 0.02222 -0.00002 0.00000 0.00015 0.00015 0.02237 D8 -2.99308 0.00000 0.00000 0.00167 0.00167 -2.99141 D9 3.00503 0.00001 0.00000 -0.00191 -0.00191 3.00312 D10 -0.01027 0.00003 0.00000 -0.00038 -0.00039 -0.01066 D11 0.50947 -0.00007 0.00000 0.00229 0.00229 0.51176 D12 -2.61860 -0.00001 0.00000 0.00104 0.00104 -2.61756 D13 -2.92633 -0.00003 0.00000 0.00077 0.00077 -2.92557 D14 0.22878 0.00002 0.00000 -0.00049 -0.00049 0.22829 D15 -1.21372 -0.00046 0.00000 0.00131 0.00131 -1.21241 D16 1.94139 -0.00040 0.00000 0.00006 0.00006 1.94145 D17 -1.11362 -0.00027 0.00000 -0.00869 -0.00869 -1.12232 D18 0.98472 -0.00030 0.00000 -0.00910 -0.00910 0.97561 D19 3.03999 -0.00020 0.00000 -0.00832 -0.00832 3.03167 D20 0.48789 -0.00011 0.00000 0.00390 0.00390 0.49179 D21 -2.78149 -0.00013 0.00000 0.00241 0.00241 -2.77907 D22 -3.04086 0.00003 0.00000 -0.00013 -0.00013 -3.04099 D23 -0.02706 0.00001 0.00000 -0.00161 -0.00161 -0.02867 D24 -0.47213 0.00016 0.00000 -0.00460 -0.00460 -0.47673 D25 2.65271 0.00008 0.00000 -0.00373 -0.00373 2.64898 D26 3.04078 0.00002 0.00000 -0.00065 -0.00065 3.04013 D27 -0.11756 -0.00006 0.00000 0.00022 0.00022 -0.11734 D28 -0.01396 -0.00011 0.00000 0.00147 0.00147 -0.01249 D29 -3.13843 -0.00003 0.00000 0.00058 0.00058 -3.13785 D30 3.11359 -0.00016 0.00000 0.00277 0.00277 3.11636 D31 -0.01088 -0.00009 0.00000 0.00188 0.00188 -0.00900 D32 -0.02259 -0.00003 0.00000 0.00101 0.00101 -0.02157 D33 3.12133 -0.00004 0.00000 0.00082 0.00082 3.12215 D34 3.13378 0.00003 0.00000 -0.00035 -0.00035 3.13343 D35 -0.00549 0.00002 0.00000 -0.00055 -0.00055 -0.00603 D36 0.02063 0.00005 0.00000 -0.00070 -0.00070 0.01994 D37 -3.13144 0.00005 0.00000 -0.00053 -0.00053 -3.13197 D38 -3.13909 -0.00004 0.00000 0.00024 0.00024 -3.13885 D39 -0.00798 -0.00003 0.00000 0.00041 0.00041 -0.00758 D40 -1.84831 -0.00027 0.00000 0.00319 0.00319 -1.84513 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.020181 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy= 4.384412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516821 -2.037530 0.554784 2 6 0 -0.980378 -1.334370 -0.554630 3 6 0 0.268619 0.064710 1.457539 4 6 0 0.133851 -1.311123 1.573145 5 1 0 -0.517138 -3.121878 0.568112 6 1 0 0.629333 -1.849750 2.381471 7 6 0 -1.414666 0.079883 -0.397926 8 6 0 -0.730603 0.835103 0.685049 9 1 0 0.849937 0.626345 2.189445 10 1 0 -1.299827 -1.857529 -1.458033 11 6 0 -0.997986 2.117918 0.971719 12 1 0 -0.498921 2.666462 1.756899 13 1 0 -1.725028 2.711751 0.438511 14 6 0 -2.367923 0.594393 -1.186670 15 1 0 -2.853533 0.038456 -1.975889 16 1 0 -2.728960 1.610192 -1.099590 17 8 0 0.752656 -0.853184 -1.219754 18 16 0 1.626499 0.029332 -0.430540 19 8 0 1.971909 1.401122 -0.612826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392881 0.000000 3 C 2.418944 2.750680 0.000000 4 C 1.410000 2.401972 1.387243 0.000000 5 H 1.084431 2.161094 3.400417 2.170878 0.000000 6 H 2.164652 3.387842 2.156136 1.090419 2.494189 7 C 2.489421 1.487708 2.505280 2.866692 3.462667 8 C 2.883520 2.511136 1.479423 2.478362 3.964460 9 H 3.411212 3.837239 1.090436 2.155548 4.306598 10 H 2.167240 1.091732 3.828261 3.397356 2.513254 11 C 4.203939 3.774698 2.460889 3.660750 5.277270 12 H 4.855197 4.645602 2.729074 4.031792 5.909181 13 H 4.901934 4.232249 3.466970 4.574532 5.958778 14 C 3.658724 2.458635 3.771440 4.184070 4.507254 15 H 4.021722 2.722745 4.640791 4.831300 4.681709 16 H 4.575630 3.467704 4.232364 4.886029 5.483236 17 O 2.482586 1.917638 2.871362 2.897052 3.155284 18 S 3.136336 2.944637 2.325925 2.835413 3.939875 19 O 4.402432 4.025207 2.995597 3.938679 5.295989 6 7 8 9 10 6 H 0.000000 7 C 3.953033 0.000000 8 C 3.454810 1.486988 0.000000 9 H 2.493308 3.481600 2.192007 0.000000 10 H 4.296919 2.211465 3.488134 4.908687 0.000000 11 C 4.514195 2.490610 1.341376 2.668795 4.668938 12 H 4.696724 3.488875 2.134576 2.483665 5.607471 13 H 5.488662 2.778972 2.138100 3.747685 4.965481 14 C 5.262035 1.339976 2.498417 4.664096 2.688195 15 H 5.889165 2.135888 3.496007 5.604579 2.505382 16 H 5.947026 2.135778 2.789109 4.959255 3.767757 17 O 3.738606 2.498660 2.945954 3.717675 2.297427 18 S 3.526003 3.041760 2.729420 2.797104 3.630340 19 O 4.619144 3.641530 3.050971 3.116379 4.694404 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.079602 1.800983 0.000000 14 C 2.975987 4.056012 2.745493 0.000000 15 H 4.056551 5.136566 3.774832 1.080624 0.000000 16 H 2.746704 3.774694 2.141744 1.081563 1.803821 17 O 4.085921 4.776486 4.647314 3.440143 3.790957 18 S 3.635442 4.031966 4.379881 4.104440 4.739079 19 O 3.441635 3.649887 4.060838 4.451319 5.196122 16 17 18 19 16 H 0.000000 17 O 4.266651 0.000000 18 S 4.681535 1.471495 0.000000 19 O 4.730626 2.633787 1.426304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395421 -2.056224 0.575906 2 6 0 -0.903672 -1.391057 -0.537355 3 6 0 0.269586 0.096086 1.457164 4 6 0 0.215818 -1.284198 1.585094 5 1 0 -0.332392 -3.138586 0.598474 6 1 0 0.745130 -1.785897 2.395737 7 6 0 -1.419137 -0.003226 -0.390748 8 6 0 -0.775987 0.800078 0.682655 9 1 0 0.820060 0.697071 2.181628 10 1 0 -1.195658 -1.939861 -1.434817 11 6 0 -1.116640 2.067576 0.959590 12 1 0 -0.647301 2.651161 1.737808 13 1 0 -1.879235 2.613290 0.424627 14 6 0 -2.403953 0.447867 -1.179538 15 1 0 -2.859445 -0.142349 -1.961792 16 1 0 -2.823314 1.441600 -1.099487 17 8 0 0.795641 -0.815450 -1.214368 18 16 0 1.619638 0.123423 -0.436652 19 8 0 1.883656 1.511374 -0.632176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951600 1.1017959 0.9365999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5546386396 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001527 0.000058 -0.000706 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953559598798E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008350 0.000007854 0.000040677 2 6 0.000002702 -0.000009692 -0.000037956 3 6 -0.000000693 0.000067579 -0.000029777 4 6 0.000001498 -0.000036936 -0.000002614 5 1 0.000007652 -0.000002941 -0.000003894 6 1 0.000005382 -0.000001944 -0.000003359 7 6 0.000011867 -0.000013486 0.000016770 8 6 -0.000017480 0.000005816 0.000002422 9 1 0.000001515 -0.000001404 0.000000413 10 1 0.000006088 0.000003897 0.000003571 11 6 0.000002272 0.000002992 -0.000002938 12 1 -0.000001017 -0.000000078 0.000000056 13 1 0.000000779 0.000000514 -0.000000154 14 6 0.000001618 0.000001707 -0.000002220 15 1 -0.000000364 -0.000000301 -0.000000529 16 1 -0.000000096 0.000000995 -0.000000089 17 8 -0.000068784 0.000009711 -0.000028550 18 16 0.000092408 -0.000030694 0.000014609 19 8 -0.000036999 -0.000003589 0.000033563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092408 RMS 0.000022626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095624 RMS 0.000023174 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06617 0.00180 0.01018 0.01096 0.01339 Eigenvalues --- 0.01688 0.01819 0.01929 0.01986 0.02132 Eigenvalues --- 0.02401 0.02892 0.03968 0.04314 0.04463 Eigenvalues --- 0.04583 0.06746 0.07864 0.08191 0.08537 Eigenvalues --- 0.08596 0.10186 0.10436 0.10681 0.10801 Eigenvalues --- 0.10907 0.13758 0.14663 0.14863 0.15736 Eigenvalues --- 0.17966 0.19750 0.26016 0.26392 0.26846 Eigenvalues --- 0.26902 0.27279 0.27932 0.28003 0.28062 Eigenvalues --- 0.31087 0.36907 0.37385 0.39266 0.45746 Eigenvalues --- 0.50327 0.57236 0.61350 0.73401 0.75647 Eigenvalues --- 0.77376 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 R18 1 -0.76077 -0.20588 0.19509 -0.18634 0.18217 D21 D25 D11 D4 R2 1 0.16781 -0.16731 0.16088 -0.14615 -0.14203 RFO step: Lambda0=3.619893145D-08 Lambda=-5.07052754D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074924 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00001 0.00000 -0.00007 -0.00007 2.63209 R2 2.66451 0.00001 0.00000 0.00008 0.00008 2.66460 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81136 0.00000 0.00000 -0.00003 -0.00003 2.81133 R5 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06304 R6 3.62381 -0.00003 0.00000 0.00051 0.00051 3.62432 R7 2.62151 0.00006 0.00000 -0.00003 -0.00003 2.62148 R8 2.79570 -0.00002 0.00000 -0.00003 -0.00003 2.79567 R9 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R10 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R11 2.81000 -0.00002 0.00000 -0.00003 -0.00003 2.80997 R12 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78072 0.00004 0.00000 -0.00001 -0.00001 2.78071 R19 2.69532 -0.00002 0.00000 0.00001 0.00001 2.69533 A1 2.05868 -0.00002 0.00000 0.00002 0.00002 2.05870 A2 2.11119 0.00001 0.00000 -0.00001 -0.00001 2.11118 A3 2.10180 0.00001 0.00000 -0.00006 -0.00006 2.10175 A4 2.08651 0.00000 0.00000 -0.00005 -0.00005 2.08646 A5 2.11129 0.00003 0.00000 0.00011 0.00011 2.11140 A6 1.67314 -0.00004 0.00000 0.00024 0.00024 1.67338 A7 2.04574 -0.00002 0.00000 0.00004 0.00004 2.04577 A8 1.63265 0.00002 0.00000 -0.00026 -0.00026 1.63239 A9 1.66862 0.00001 0.00000 -0.00032 -0.00032 1.66830 A10 2.08789 0.00000 0.00000 0.00007 0.00007 2.08796 A11 2.10212 0.00000 0.00000 0.00004 0.00004 2.10216 A12 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A13 2.08931 0.00001 0.00000 0.00000 0.00000 2.08931 A14 2.08358 -0.00001 0.00000 -0.00005 -0.00005 2.08353 A15 2.10312 0.00000 0.00000 0.00003 0.00003 2.10314 A16 2.01001 0.00003 0.00000 0.00007 0.00007 2.01009 A17 2.10677 -0.00002 0.00000 -0.00004 -0.00004 2.10673 A18 2.16633 -0.00002 0.00000 -0.00003 -0.00003 2.16630 A19 2.01144 -0.00002 0.00000 -0.00002 -0.00002 2.01142 A20 2.11887 0.00001 0.00000 0.00000 0.00000 2.11887 A21 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09572 -0.00007 0.00000 0.00023 0.00023 2.09595 A29 2.28113 0.00002 0.00000 -0.00003 -0.00003 2.28110 D1 -0.53189 0.00000 0.00000 -0.00001 -0.00001 -0.53190 D2 2.91678 0.00000 0.00000 -0.00039 -0.00039 2.91639 D3 1.16892 0.00000 0.00000 -0.00018 -0.00018 1.16874 D4 2.77145 0.00001 0.00000 0.00037 0.00037 2.77182 D5 -0.06307 0.00000 0.00000 0.00000 0.00000 -0.06307 D6 -1.81093 0.00001 0.00000 0.00020 0.00020 -1.81072 D7 0.02237 0.00001 0.00000 0.00008 0.00008 0.02245 D8 -2.99141 0.00001 0.00000 0.00026 0.00026 -2.99114 D9 3.00312 0.00000 0.00000 -0.00029 -0.00029 3.00282 D10 -0.01066 0.00000 0.00000 -0.00011 -0.00011 -0.01077 D11 0.51176 0.00000 0.00000 0.00012 0.00012 0.51188 D12 -2.61756 -0.00001 0.00000 0.00002 0.00002 -2.61754 D13 -2.92557 0.00001 0.00000 0.00049 0.00049 -2.92507 D14 0.22829 0.00001 0.00000 0.00040 0.00040 0.22869 D15 -1.21241 0.00004 0.00000 0.00000 0.00000 -1.21241 D16 1.94145 0.00003 0.00000 -0.00010 -0.00010 1.94136 D17 -1.12232 0.00008 0.00000 0.00196 0.00196 -1.12036 D18 0.97561 0.00008 0.00000 0.00190 0.00190 0.97751 D19 3.03167 0.00006 0.00000 0.00186 0.00186 3.03353 D20 0.49179 0.00000 0.00000 -0.00021 -0.00021 0.49158 D21 -2.77907 0.00000 0.00000 -0.00040 -0.00040 -2.77948 D22 -3.04099 0.00000 0.00000 0.00012 0.00012 -3.04087 D23 -0.02867 0.00000 0.00000 -0.00007 -0.00007 -0.02873 D24 -0.47673 -0.00001 0.00000 0.00030 0.00030 -0.47643 D25 2.64898 0.00000 0.00000 0.00038 0.00038 2.64935 D26 3.04013 -0.00001 0.00000 -0.00003 -0.00003 3.04011 D27 -0.11734 0.00000 0.00000 0.00005 0.00005 -0.11729 D28 -0.01249 0.00001 0.00000 -0.00025 -0.00025 -0.01274 D29 -3.13785 0.00000 0.00000 -0.00033 -0.00033 -3.13819 D30 3.11636 0.00002 0.00000 -0.00015 -0.00015 3.11621 D31 -0.00900 0.00001 0.00000 -0.00023 -0.00023 -0.00923 D32 -0.02157 0.00000 0.00000 0.00005 0.00005 -0.02152 D33 3.12215 0.00000 0.00000 0.00003 0.00003 3.12218 D34 3.13343 0.00000 0.00000 -0.00006 -0.00006 3.13338 D35 -0.00603 0.00000 0.00000 -0.00008 -0.00008 -0.00611 D36 0.01994 -0.00001 0.00000 -0.00002 -0.00002 0.01992 D37 -3.13197 -0.00001 0.00000 -0.00005 -0.00005 -3.13202 D38 -3.13885 0.00001 0.00000 0.00007 0.00007 -3.13878 D39 -0.00758 0.00001 0.00000 0.00004 0.00004 -0.00754 D40 -1.84513 0.00010 0.00000 0.00102 0.00102 -1.84411 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005165 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-2.354269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516836 -2.037454 0.554681 2 6 0 -0.980593 -1.334381 -0.554658 3 6 0 0.268531 0.064869 1.457366 4 6 0 0.133958 -1.310967 1.572966 5 1 0 -0.516751 -3.121812 0.567890 6 1 0 0.629792 -1.849601 2.381078 7 6 0 -1.414951 0.079822 -0.397860 8 6 0 -0.730723 0.835194 0.684883 9 1 0 0.850005 0.626584 2.189094 10 1 0 -1.299822 -1.857455 -1.458163 11 6 0 -0.997914 2.118101 0.971320 12 1 0 -0.498660 2.666748 1.756310 13 1 0 -1.724948 2.711914 0.438079 14 6 0 -2.368393 0.594234 -1.186458 15 1 0 -2.854114 0.038230 -1.975557 16 1 0 -2.729492 1.610007 -1.099348 17 8 0 0.752349 -0.852516 -1.220306 18 16 0 1.627311 0.028267 -0.430407 19 8 0 1.972270 1.400518 -0.610093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392844 0.000000 3 C 2.418968 2.750718 0.000000 4 C 1.410044 2.401990 1.387226 0.000000 5 H 1.084438 2.161058 3.400407 2.170890 0.000000 6 H 2.164665 3.387822 2.156142 1.090423 2.494140 7 C 2.489338 1.487690 2.505234 2.866630 3.462643 8 C 2.883541 2.511165 1.479405 2.478381 3.964513 9 H 3.411255 3.837271 1.090441 2.155560 4.306599 10 H 2.167258 1.091712 3.828233 3.397370 2.513303 11 C 4.204006 3.774724 2.460871 3.660822 5.277402 12 H 4.855282 4.645628 2.729052 4.031877 5.909323 13 H 4.902003 4.232268 3.466951 4.574612 5.958939 14 C 3.658635 2.458600 3.771392 4.184014 4.507251 15 H 4.021621 2.722700 4.640752 4.831245 4.681694 16 H 4.575547 3.467672 4.232302 4.885969 5.483249 17 O 2.483039 1.917907 2.871515 2.897404 3.155623 18 S 3.136075 2.945065 2.326222 2.834987 3.939111 19 O 4.401363 4.025189 2.993505 3.936659 5.294746 6 7 8 9 10 6 H 0.000000 7 C 3.952992 0.000000 8 C 3.454881 1.486972 0.000000 9 H 2.493360 3.481566 2.192001 0.000000 10 H 4.296888 2.211457 3.488105 4.908634 0.000000 11 C 4.514367 2.490613 1.341376 2.668783 4.668895 12 H 4.696930 3.488871 2.134572 2.483641 5.607415 13 H 5.488849 2.778992 2.138101 3.747671 4.965440 14 C 5.262011 1.339984 2.498387 4.664063 2.688205 15 H 5.889124 2.135896 3.495981 5.604550 2.505422 16 H 5.947020 2.135783 2.789067 4.959211 3.767757 17 O 3.738872 2.498571 2.945778 3.717698 2.297364 18 S 3.525036 3.042873 2.730444 2.797136 3.630473 19 O 4.616559 3.641777 3.050036 3.113502 4.694698 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079601 1.800987 0.000000 14 C 2.975969 4.055995 2.745488 0.000000 15 H 4.056530 5.136545 3.774817 1.080622 0.000000 16 H 2.746669 3.774664 2.141726 1.081561 1.803817 17 O 4.085488 4.776032 4.646762 3.439950 3.790832 18 S 3.636489 4.032749 4.381080 4.105798 4.740333 19 O 3.440608 3.648108 4.060522 4.452375 5.197528 16 17 18 19 16 H 0.000000 17 O 4.266364 0.000000 18 S 4.683067 1.471488 0.000000 19 O 4.731788 2.633767 1.426309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393721 -2.055723 0.577897 2 6 0 -0.903293 -1.392112 -0.535644 3 6 0 0.270171 0.098008 1.456585 4 6 0 0.217666 -1.282180 1.585895 5 1 0 -0.329498 -3.138004 0.601369 6 1 0 0.748161 -1.782690 2.396504 7 6 0 -1.419736 -0.004561 -0.390004 8 6 0 -0.776386 0.800417 0.682001 9 1 0 0.820784 0.700187 2.179958 10 1 0 -1.195191 -1.941910 -1.432501 11 6 0 -1.117604 2.068043 0.957655 12 1 0 -0.648052 2.652841 1.734834 13 1 0 -1.880893 2.612662 0.422568 14 6 0 -2.405514 0.444941 -1.178514 15 1 0 -2.861142 -0.146443 -1.959803 16 1 0 -2.825603 1.438421 -1.099165 17 8 0 0.795078 -0.815282 -1.214740 18 16 0 1.620074 0.123289 -0.437731 19 8 0 1.882514 1.511696 -0.632173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954901 1.1016374 0.9364536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5562155993 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000442 -0.000217 -0.000301 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542406012E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015195 0.000000019 0.000007425 2 6 -0.000017029 0.000005764 0.000001142 3 6 0.000001127 -0.000001891 0.000010083 4 6 -0.000003689 -0.000014637 -0.000004916 5 1 -0.000000718 -0.000000038 0.000002114 6 1 -0.000001039 -0.000000511 0.000000658 7 6 0.000002043 0.000001741 -0.000004729 8 6 0.000002046 -0.000002837 -0.000003040 9 1 -0.000001310 0.000000978 0.000001326 10 1 -0.000003030 -0.000004065 0.000002168 11 6 0.000001842 0.000000398 -0.000001532 12 1 0.000000494 0.000000092 -0.000000152 13 1 -0.000000003 0.000000063 -0.000000108 14 6 0.000000100 0.000000261 0.000000636 15 1 0.000000208 0.000000138 -0.000000100 16 1 0.000000108 -0.000000033 -0.000000159 17 8 0.000009255 -0.000008169 -0.000023643 18 16 -0.000022722 0.000017663 0.000026436 19 8 0.000017122 0.000005065 -0.000013607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026436 RMS 0.000008177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040192 RMS 0.000007439 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06319 0.00030 0.00779 0.01073 0.01286 Eigenvalues --- 0.01682 0.01814 0.01926 0.01983 0.02134 Eigenvalues --- 0.02460 0.02892 0.04073 0.04416 0.04572 Eigenvalues --- 0.05140 0.06754 0.07872 0.08435 0.08543 Eigenvalues --- 0.08596 0.10198 0.10437 0.10681 0.10802 Eigenvalues --- 0.10908 0.13761 0.14676 0.14864 0.15743 Eigenvalues --- 0.17968 0.20188 0.26019 0.26397 0.26846 Eigenvalues --- 0.26902 0.27279 0.27932 0.28011 0.28065 Eigenvalues --- 0.31270 0.36930 0.37385 0.39283 0.45750 Eigenvalues --- 0.50323 0.57251 0.61432 0.73373 0.75645 Eigenvalues --- 0.77371 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 R18 1 -0.76600 -0.20460 0.19349 -0.18572 0.17687 D25 D21 D11 D4 R2 1 -0.16757 0.16444 0.15996 -0.14291 -0.13897 RFO step: Lambda0=1.442573491D-09 Lambda=-1.24487234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351078 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 0.00001 0.00000 0.00011 0.00011 2.63220 R2 2.66460 -0.00001 0.00000 -0.00015 -0.00015 2.66444 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00003 0.00003 2.81135 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R6 3.62432 0.00001 0.00000 -0.00105 -0.00105 3.62327 R7 2.62148 0.00000 0.00000 0.00006 0.00006 2.62154 R8 2.79567 0.00001 0.00000 0.00007 0.00007 2.79574 R9 2.06064 0.00000 0.00000 0.00001 0.00001 2.06064 R10 2.06060 0.00000 0.00000 0.00001 0.00001 2.06061 R11 2.80997 0.00001 0.00000 0.00004 0.00004 2.81001 R12 2.53220 0.00000 0.00000 -0.00004 -0.00004 2.53216 R13 2.53483 0.00000 0.00000 0.00001 0.00001 2.53485 R14 2.04097 0.00000 0.00000 0.00001 0.00001 2.04098 R15 2.04015 0.00000 0.00000 0.00001 0.00001 2.04016 R16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R17 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 R18 2.78071 0.00002 0.00000 0.00011 0.00011 2.78082 R19 2.69533 0.00001 0.00000 -0.00002 -0.00002 2.69531 A1 2.05870 0.00001 0.00000 -0.00001 -0.00001 2.05869 A2 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A3 2.10175 -0.00001 0.00000 0.00001 0.00001 2.10176 A4 2.08646 0.00000 0.00000 -0.00050 -0.00050 2.08595 A5 2.11140 -0.00001 0.00000 -0.00007 -0.00007 2.11133 A6 1.67338 0.00001 0.00000 0.00111 0.00111 1.67449 A7 2.04577 0.00001 0.00000 0.00036 0.00036 2.04614 A8 1.63239 -0.00001 0.00000 0.00018 0.00018 1.63257 A9 1.66830 0.00000 0.00000 -0.00060 -0.00060 1.66770 A10 2.08796 0.00000 0.00000 0.00028 0.00027 2.08823 A11 2.10216 0.00000 0.00000 -0.00007 -0.00007 2.10208 A12 2.02900 0.00000 0.00000 -0.00008 -0.00008 2.02892 A13 2.08931 -0.00001 0.00000 -0.00001 -0.00001 2.08930 A14 2.08353 0.00000 0.00000 0.00005 0.00005 2.08358 A15 2.10314 0.00000 0.00000 -0.00005 -0.00005 2.10309 A16 2.01009 -0.00001 0.00000 -0.00015 -0.00016 2.00993 A17 2.10673 0.00001 0.00000 0.00005 0.00005 2.10678 A18 2.16630 0.00000 0.00000 0.00010 0.00010 2.16640 A19 2.01142 0.00001 0.00000 0.00004 0.00004 2.01146 A20 2.11887 0.00000 0.00000 0.00004 0.00004 2.11891 A21 2.15278 0.00000 0.00000 -0.00008 -0.00008 2.15270 A22 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A28 2.09595 -0.00001 0.00000 0.00012 0.00012 2.09606 A29 2.28110 0.00000 0.00000 0.00019 0.00019 2.28129 D1 -0.53190 0.00000 0.00000 -0.00089 -0.00089 -0.53279 D2 2.91639 0.00000 0.00000 -0.00016 -0.00016 2.91623 D3 1.16874 -0.00001 0.00000 -0.00012 -0.00012 1.16861 D4 2.77182 0.00000 0.00000 -0.00089 -0.00089 2.77093 D5 -0.06307 0.00000 0.00000 -0.00016 -0.00016 -0.06323 D6 -1.81072 -0.00001 0.00000 -0.00012 -0.00012 -1.81085 D7 0.02245 -0.00001 0.00000 -0.00078 -0.00078 0.02167 D8 -2.99114 0.00000 0.00000 -0.00070 -0.00070 -2.99184 D9 3.00282 0.00000 0.00000 -0.00078 -0.00078 3.00205 D10 -0.01077 0.00000 0.00000 -0.00070 -0.00070 -0.01147 D11 0.51188 0.00000 0.00000 0.00361 0.00361 0.51549 D12 -2.61754 0.00000 0.00000 0.00434 0.00434 -2.61320 D13 -2.92507 0.00000 0.00000 0.00283 0.00283 -2.92224 D14 0.22869 0.00000 0.00000 0.00357 0.00357 0.23226 D15 -1.21241 -0.00001 0.00000 0.00229 0.00229 -1.21011 D16 1.94136 -0.00001 0.00000 0.00303 0.00303 1.94439 D17 -1.12036 -0.00002 0.00000 0.00286 0.00286 -1.11750 D18 0.97751 -0.00002 0.00000 0.00252 0.00252 0.98004 D19 3.03353 -0.00001 0.00000 0.00284 0.00284 3.03638 D20 0.49158 0.00000 0.00000 -0.00023 -0.00023 0.49135 D21 -2.77948 0.00000 0.00000 -0.00030 -0.00030 -2.77978 D22 -3.04087 0.00000 0.00000 0.00010 0.00010 -3.04076 D23 -0.02873 0.00000 0.00000 0.00003 0.00003 -0.02870 D24 -0.47643 0.00000 0.00000 0.00300 0.00300 -0.47343 D25 2.64935 0.00000 0.00000 0.00343 0.00343 2.65278 D26 3.04011 0.00000 0.00000 0.00268 0.00268 3.04279 D27 -0.11729 0.00000 0.00000 0.00311 0.00311 -0.11418 D28 -0.01274 0.00000 0.00000 -0.00446 -0.00446 -0.01721 D29 -3.13819 0.00000 0.00000 -0.00490 -0.00490 3.14010 D30 3.11621 -0.00001 0.00000 -0.00523 -0.00523 3.11098 D31 -0.00923 0.00000 0.00000 -0.00567 -0.00567 -0.01490 D32 -0.02152 0.00000 0.00000 -0.00071 -0.00071 -0.02223 D33 3.12218 0.00000 0.00000 -0.00078 -0.00078 3.12140 D34 3.13338 0.00000 0.00000 0.00010 0.00010 3.13348 D35 -0.00611 0.00000 0.00000 0.00003 0.00003 -0.00608 D36 0.01992 0.00000 0.00000 -0.00039 -0.00039 0.01953 D37 -3.13202 0.00000 0.00000 -0.00047 -0.00047 -3.13248 D38 -3.13878 0.00000 0.00000 0.00008 0.00008 -3.13871 D39 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D40 -1.84411 -0.00004 0.00000 -0.00515 -0.00515 -1.84926 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010468 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-6.151775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516406 -2.037613 0.553259 2 6 0 -0.979232 -1.333920 -0.556148 3 6 0 0.267219 0.064377 1.458106 4 6 0 0.132584 -1.311553 1.572888 5 1 0 -0.515636 -3.121978 0.565591 6 1 0 0.627200 -1.850453 2.381574 7 6 0 -1.415622 0.079500 -0.397813 8 6 0 -0.730481 0.835266 0.684108 9 1 0 0.847519 0.625752 2.191033 10 1 0 -1.296817 -1.856535 -1.460494 11 6 0 -0.995309 2.119189 0.968214 12 1 0 -0.495400 2.668208 1.752535 13 1 0 -1.720849 2.713534 0.433527 14 6 0 -2.371946 0.592550 -1.183768 15 1 0 -2.858313 0.036177 -1.972205 16 1 0 -2.735031 1.607458 -1.094948 17 8 0 0.752822 -0.849316 -1.220513 18 16 0 1.627875 0.029117 -0.427997 19 8 0 1.976844 1.400542 -0.606134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392901 0.000000 3 C 2.418921 2.750653 0.000000 4 C 1.409963 2.401963 1.387257 0.000000 5 H 1.084436 2.161104 3.400338 2.170824 0.000000 6 H 2.164624 3.387866 2.156143 1.090427 2.494121 7 C 2.489035 1.487704 2.505318 2.866292 3.462309 8 C 2.883814 2.511072 1.479442 2.478637 3.964844 9 H 3.411174 3.837230 1.090445 2.155547 4.306475 10 H 2.167264 1.091709 3.828099 3.397294 2.513287 11 C 4.204823 3.774639 2.460940 3.661661 5.278449 12 H 4.856280 4.645550 2.729141 4.033005 5.910626 13 H 4.902899 4.232179 3.467018 4.575443 5.960133 14 C 3.657601 2.458627 3.771426 4.182993 4.505980 15 H 4.020336 2.722743 4.640774 4.830065 4.680009 16 H 4.574432 3.467686 4.232339 4.884792 5.481849 17 O 2.483798 1.917351 2.871523 2.898526 3.156603 18 S 3.135629 2.944706 2.325943 2.834930 3.938432 19 O 4.402431 4.027178 2.994869 3.937625 5.295147 6 7 8 9 10 6 H 0.000000 7 C 3.952572 0.000000 8 C 3.455108 1.486995 0.000000 9 H 2.493278 3.481712 2.191985 0.000000 10 H 4.296902 2.211705 3.487958 4.908521 0.000000 11 C 4.515328 2.490587 1.341383 2.668643 4.668609 12 H 4.698321 3.488869 2.134590 2.483412 5.607060 13 H 5.489827 2.778925 2.138109 3.747556 4.965143 14 C 5.260684 1.339963 2.498456 4.664261 2.688958 15 H 5.887577 2.135871 3.496029 5.604760 2.506486 16 H 5.945414 2.135766 2.789184 4.959444 3.768466 17 O 3.740733 2.498336 2.943737 3.717989 2.296324 18 S 3.525311 3.044063 2.729193 2.797185 3.629815 19 O 4.617024 3.646556 3.051863 3.114454 4.696311 11 12 13 14 15 11 C 0.000000 12 H 1.080042 0.000000 13 H 1.079604 1.800989 0.000000 14 C 2.976034 4.056064 2.745568 0.000000 15 H 4.056573 5.136597 3.774866 1.080619 0.000000 16 H 2.746841 3.774824 2.142009 1.081554 1.803803 17 O 4.081484 4.771797 4.642068 3.441584 3.793341 18 S 3.633029 4.028376 4.377473 4.109405 4.744524 19 O 3.439290 3.644487 4.059283 4.460772 5.206379 16 17 18 19 16 H 0.000000 17 O 4.268094 0.000000 18 S 4.687316 1.471545 0.000000 19 O 4.741679 2.633923 1.426296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403722 -2.053863 0.577340 2 6 0 -0.910409 -1.387343 -0.535850 3 6 0 0.271054 0.096272 1.456415 4 6 0 0.211363 -1.283672 1.585543 5 1 0 -0.344515 -3.136438 0.600283 6 1 0 0.739117 -1.786984 2.396211 7 6 0 -1.421282 0.002104 -0.388510 8 6 0 -0.771324 0.804530 0.681452 9 1 0 0.824690 0.695428 2.179997 10 1 0 -1.204833 -1.935409 -1.432939 11 6 0 -1.103161 2.075171 0.954700 12 1 0 -0.628823 2.658187 1.730319 13 1 0 -1.862838 2.624205 0.418979 14 6 0 -2.408539 0.455011 -1.173175 15 1 0 -2.868983 -0.134662 -1.952927 16 1 0 -2.825183 1.449780 -1.091923 17 8 0 0.789028 -0.817078 -1.216250 18 16 0 1.620278 0.115110 -0.438116 19 8 0 1.893851 1.501438 -0.631953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965551 1.1011233 0.9357373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5452834820 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000041 -0.000446 0.002650 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953581339303E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048927 -0.000023804 -0.000001238 2 6 0.000002984 0.000025806 -0.000037762 3 6 -0.000001446 0.000051064 -0.000039530 4 6 0.000001048 -0.000013059 0.000000378 5 1 -0.000007170 -0.000000910 0.000002392 6 1 -0.000002933 0.000001281 0.000002656 7 6 -0.000001430 0.000014837 0.000011106 8 6 -0.000008336 -0.000017014 0.000022187 9 1 0.000000168 -0.000002331 0.000001351 10 1 -0.000028313 0.000012932 -0.000000808 11 6 -0.000004606 -0.000000316 0.000005474 12 1 -0.000001414 -0.000000076 0.000000745 13 1 0.000000197 0.000000356 -0.000000150 14 6 0.000010349 0.000004566 -0.000010439 15 1 -0.000000698 -0.000000446 0.000000532 16 1 0.000000766 0.000000535 -0.000001174 17 8 -0.000023798 -0.000074791 0.000046873 18 16 0.000050648 0.000034945 -0.000033272 19 8 -0.000034945 -0.000013576 0.000030682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074791 RMS 0.000021984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083463 RMS 0.000017053 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06384 0.00135 0.00928 0.01090 0.01318 Eigenvalues --- 0.01679 0.01810 0.01923 0.01987 0.02139 Eigenvalues --- 0.02489 0.02893 0.04061 0.04415 0.04567 Eigenvalues --- 0.05147 0.06744 0.07873 0.08458 0.08546 Eigenvalues --- 0.08596 0.10204 0.10437 0.10682 0.10802 Eigenvalues --- 0.10908 0.13762 0.14702 0.14864 0.15750 Eigenvalues --- 0.17967 0.20367 0.26020 0.26398 0.26846 Eigenvalues --- 0.26903 0.27280 0.27932 0.28014 0.28069 Eigenvalues --- 0.31558 0.36970 0.37384 0.39303 0.45758 Eigenvalues --- 0.50319 0.57249 0.61553 0.73376 0.75645 Eigenvalues --- 0.77373 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 R18 1 -0.76939 -0.19501 0.19076 -0.18643 0.18265 D11 D21 D25 R2 D4 1 0.16716 0.15979 -0.15571 -0.14300 -0.14116 RFO step: Lambda0=3.735927250D-08 Lambda=-8.60561094D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341854 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00002 0.00000 -0.00006 -0.00006 2.63214 R2 2.66444 0.00001 0.00000 0.00009 0.00009 2.66454 R3 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81135 0.00002 0.00000 -0.00003 -0.00003 2.81133 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62327 -0.00004 0.00000 0.00092 0.00092 3.62418 R7 2.62154 0.00003 0.00000 -0.00002 -0.00002 2.62152 R8 2.79574 -0.00003 0.00000 -0.00006 -0.00006 2.79568 R9 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R10 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R11 2.81001 -0.00001 0.00000 -0.00004 -0.00004 2.80998 R12 2.53216 0.00000 0.00000 0.00004 0.00004 2.53220 R13 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R14 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R15 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.78082 0.00002 0.00000 -0.00004 -0.00004 2.78077 R19 2.69531 -0.00003 0.00000 0.00003 0.00003 2.69534 A1 2.05869 -0.00002 0.00000 0.00003 0.00003 2.05872 A2 2.11117 0.00001 0.00000 -0.00001 -0.00001 2.11117 A3 2.10176 0.00001 0.00000 -0.00001 -0.00001 2.10175 A4 2.08595 0.00001 0.00000 0.00049 0.00049 2.08645 A5 2.11133 0.00002 0.00000 0.00001 0.00002 2.11135 A6 1.67449 -0.00006 0.00000 -0.00104 -0.00104 1.67345 A7 2.04614 -0.00002 0.00000 -0.00033 -0.00033 2.04581 A8 1.63257 0.00003 0.00000 -0.00021 -0.00021 1.63236 A9 1.66770 0.00002 0.00000 0.00067 0.00067 1.66837 A10 2.08823 0.00000 0.00000 -0.00027 -0.00027 2.08796 A11 2.10208 -0.00001 0.00000 0.00005 0.00005 2.10214 A12 2.02892 0.00000 0.00000 0.00007 0.00007 2.02899 A13 2.08930 0.00001 0.00000 -0.00001 -0.00001 2.08929 A14 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A15 2.10309 0.00000 0.00000 0.00004 0.00004 2.10313 A16 2.00993 0.00001 0.00000 0.00014 0.00013 2.01006 A17 2.10678 -0.00001 0.00000 -0.00003 -0.00003 2.10675 A18 2.16640 0.00000 0.00000 -0.00009 -0.00009 2.16630 A19 2.01146 0.00000 0.00000 -0.00003 -0.00003 2.01143 A20 2.11891 0.00000 0.00000 -0.00005 -0.00005 2.11887 A21 2.15270 0.00000 0.00000 0.00007 0.00007 2.15277 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09606 -0.00004 0.00000 -0.00022 -0.00022 2.09584 A29 2.28129 0.00002 0.00000 -0.00020 -0.00020 2.28109 D1 -0.53279 0.00001 0.00000 0.00089 0.00089 -0.53191 D2 2.91623 0.00001 0.00000 0.00027 0.00027 2.91650 D3 1.16861 0.00001 0.00000 0.00012 0.00012 1.16873 D4 2.77093 0.00000 0.00000 0.00080 0.00080 2.77173 D5 -0.06323 0.00000 0.00000 0.00018 0.00018 -0.06305 D6 -1.81085 0.00001 0.00000 0.00003 0.00003 -1.81082 D7 0.02167 0.00001 0.00000 0.00071 0.00071 0.02239 D8 -2.99184 0.00000 0.00000 0.00061 0.00061 -2.99123 D9 3.00205 0.00001 0.00000 0.00080 0.00080 3.00285 D10 -0.01147 0.00000 0.00000 0.00070 0.00070 -0.01077 D11 0.51549 -0.00001 0.00000 -0.00351 -0.00351 0.51198 D12 -2.61320 -0.00002 0.00000 -0.00424 -0.00424 -2.61744 D13 -2.92224 -0.00001 0.00000 -0.00286 -0.00286 -2.92510 D14 0.23226 -0.00001 0.00000 -0.00359 -0.00359 0.22867 D15 -1.21011 0.00003 0.00000 -0.00226 -0.00226 -1.21237 D16 1.94439 0.00003 0.00000 -0.00299 -0.00299 1.94140 D17 -1.11750 0.00001 0.00000 -0.00290 -0.00290 -1.12039 D18 0.98004 0.00001 0.00000 -0.00256 -0.00256 0.97747 D19 3.03638 -0.00001 0.00000 -0.00285 -0.00285 3.03353 D20 0.49135 0.00000 0.00000 0.00025 0.00025 0.49160 D21 -2.77978 0.00001 0.00000 0.00035 0.00035 -2.77943 D22 -3.04076 -0.00001 0.00000 -0.00016 -0.00016 -3.04092 D23 -0.02870 0.00000 0.00000 -0.00006 -0.00006 -0.02877 D24 -0.47343 -0.00001 0.00000 -0.00292 -0.00292 -0.47635 D25 2.65278 0.00000 0.00000 -0.00331 -0.00331 2.64948 D26 3.04279 -0.00001 0.00000 -0.00252 -0.00252 3.04026 D27 -0.11418 0.00000 0.00000 -0.00291 -0.00291 -0.11709 D28 -0.01721 0.00002 0.00000 0.00433 0.00433 -0.01288 D29 3.14010 0.00001 0.00000 0.00472 0.00472 -3.13837 D30 3.11098 0.00002 0.00000 0.00509 0.00509 3.11607 D31 -0.01490 0.00001 0.00000 0.00548 0.00548 -0.00942 D32 -0.02223 0.00000 0.00000 0.00069 0.00069 -0.02153 D33 3.12140 0.00000 0.00000 0.00077 0.00077 3.12217 D34 3.13348 0.00000 0.00000 -0.00011 -0.00011 3.13337 D35 -0.00608 0.00000 0.00000 -0.00003 -0.00003 -0.00611 D36 0.01953 -0.00001 0.00000 0.00036 0.00036 0.01989 D37 -3.13248 0.00000 0.00000 0.00044 0.00044 -3.13205 D38 -3.13871 0.00000 0.00000 -0.00006 -0.00006 -3.13877 D39 -0.00754 0.00000 0.00000 0.00002 0.00002 -0.00752 D40 -1.84926 0.00008 0.00000 0.00430 0.00430 -1.84496 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010252 0.001800 NO RMS Displacement 0.003419 0.001200 NO Predicted change in Energy=-4.116002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516788 -2.037484 0.554653 2 6 0 -0.980521 -1.334375 -0.554703 3 6 0 0.268488 0.064813 1.457430 4 6 0 0.133901 -1.311045 1.572998 5 1 0 -0.516735 -3.121843 0.567838 6 1 0 0.629645 -1.849679 2.381165 7 6 0 -1.414954 0.079800 -0.397858 8 6 0 -0.730712 0.835162 0.684888 9 1 0 0.849856 0.626505 2.189261 10 1 0 -1.299756 -1.857487 -1.458186 11 6 0 -0.997813 2.118107 0.971244 12 1 0 -0.498550 2.666759 1.756224 13 1 0 -1.724783 2.711947 0.437945 14 6 0 -2.368455 0.594190 -1.186396 15 1 0 -2.854175 0.038189 -1.975499 16 1 0 -2.729606 1.609940 -1.099234 17 8 0 0.752313 -0.852351 -1.220307 18 16 0 1.627090 0.028545 -0.430264 19 8 0 1.972574 1.400610 -0.610382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.418950 2.750714 0.000000 4 C 1.410013 2.401998 1.387247 0.000000 5 H 1.084439 2.161074 3.400401 2.170867 0.000000 6 H 2.164654 3.387845 2.156154 1.090423 2.494142 7 C 2.489351 1.487690 2.505253 2.866649 3.462641 8 C 2.883543 2.511151 1.479411 2.478406 3.964514 9 H 3.411231 3.837273 1.090442 2.155567 4.306587 10 H 2.167246 1.091713 3.828242 3.397359 2.513263 11 C 4.204030 3.774711 2.460876 3.660870 5.277429 12 H 4.855307 4.645616 2.729056 4.031934 5.909358 13 H 4.902037 4.232256 3.466958 4.574660 5.958973 14 C 3.658638 2.458609 3.771408 4.184013 4.507228 15 H 4.021625 2.722714 4.640769 4.831239 4.681666 16 H 4.575545 3.467679 4.232318 4.885965 5.483220 17 O 2.483071 1.917835 2.871506 2.897479 3.155716 18 S 3.136041 2.944940 2.326049 2.834991 3.939180 19 O 4.401673 4.025421 2.994012 3.937123 5.295040 6 7 8 9 10 6 H 0.000000 7 C 3.953004 0.000000 8 C 3.454894 1.486976 0.000000 9 H 2.493352 3.481585 2.192002 0.000000 10 H 4.296890 2.211480 3.488112 4.908656 0.000000 11 C 4.514402 2.490611 1.341377 2.668769 4.668902 12 H 4.696976 3.488871 2.134575 2.483618 5.607420 13 H 5.488886 2.778985 2.138102 3.747659 4.965449 14 C 5.261995 1.339983 2.498394 4.664078 2.688253 15 H 5.889106 2.135893 3.495986 5.604568 2.505478 16 H 5.946992 2.135783 2.789077 4.959223 3.767806 17 O 3.739025 2.498474 2.945645 3.717751 2.297362 18 S 3.525160 3.042648 2.730096 2.797062 3.630449 19 O 4.617055 3.642121 3.050444 3.114118 4.694902 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079601 1.800986 0.000000 14 C 2.975969 4.055995 2.745485 0.000000 15 H 4.056530 5.136546 3.774814 1.080623 0.000000 16 H 2.746675 3.774668 2.141730 1.081561 1.803817 17 O 4.085273 4.775827 4.646506 3.439887 3.790796 18 S 3.636016 4.032276 4.380581 4.105614 4.740209 19 O 3.440864 3.648343 4.060670 4.452711 5.197811 16 17 18 19 16 H 0.000000 17 O 4.266298 0.000000 18 S 4.682855 1.471522 0.000000 19 O 4.732155 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394734 -2.055709 0.577469 2 6 0 -0.903933 -1.391578 -0.535962 3 6 0 0.270196 0.097475 1.456667 4 6 0 0.216954 -1.282734 1.585678 5 1 0 -0.331110 -3.138030 0.600708 6 1 0 0.747094 -1.783684 2.396248 7 6 0 -1.419723 -0.003818 -0.390008 8 6 0 -0.775940 0.800607 0.682158 9 1 0 0.821018 0.699196 2.180262 10 1 0 -1.196121 -1.941087 -1.432904 11 6 0 -1.116408 2.068400 0.957974 12 1 0 -0.646542 2.652808 1.735258 13 1 0 -1.879348 2.613553 0.422933 14 6 0 -2.405321 0.446329 -1.178373 15 1 0 -2.861256 -0.144662 -1.959781 16 1 0 -2.824941 1.439988 -1.098780 17 8 0 0.794624 -0.815353 -1.214900 18 16 0 1.619919 0.122738 -0.437564 19 8 0 1.883620 1.510887 -0.632169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954834 1.1016401 0.9364581 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552582035 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000141 0.000445 -0.002399 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540192990E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008643 -0.000002387 0.000003713 2 6 -0.000002650 0.000003132 -0.000003996 3 6 0.000001880 0.000007837 -0.000002532 4 6 -0.000000510 -0.000007494 -0.000002598 5 1 -0.000000364 -0.000000175 0.000000415 6 1 -0.000000970 0.000000011 0.000000557 7 6 -0.000000051 0.000001163 0.000000301 8 6 -0.000002860 0.000000179 0.000000656 9 1 -0.000000681 -0.000000075 0.000001284 10 1 -0.000001983 0.000000005 0.000000065 11 6 0.000001155 0.000000316 -0.000001122 12 1 -0.000000120 -0.000000005 0.000000085 13 1 0.000000105 0.000000088 -0.000000117 14 6 0.000000309 0.000000264 0.000000119 15 1 -0.000000011 -0.000000030 0.000000006 16 1 0.000000097 0.000000066 -0.000000140 17 8 -0.000006164 -0.000006357 -0.000003683 18 16 0.000005262 0.000003561 0.000005797 19 8 -0.000001087 -0.000000100 0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008643 RMS 0.000002812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009029 RMS 0.000002149 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06123 0.00132 0.00883 0.01081 0.01269 Eigenvalues --- 0.01676 0.01806 0.01920 0.01988 0.02128 Eigenvalues --- 0.02525 0.02897 0.04025 0.04414 0.04561 Eigenvalues --- 0.05181 0.06756 0.07869 0.08504 0.08564 Eigenvalues --- 0.08596 0.10203 0.10438 0.10682 0.10803 Eigenvalues --- 0.10909 0.13759 0.14702 0.14863 0.15754 Eigenvalues --- 0.17967 0.20383 0.26020 0.26401 0.26846 Eigenvalues --- 0.26903 0.27280 0.27932 0.28014 0.28070 Eigenvalues --- 0.31749 0.36989 0.37373 0.39306 0.45750 Eigenvalues --- 0.50315 0.57251 0.61586 0.73335 0.75644 Eigenvalues --- 0.77364 Eigenvectors required to have negative eigenvalues: R6 D24 D20 D1 R18 1 -0.77324 -0.19833 0.19132 -0.19025 0.17834 D11 D25 D21 R2 D12 1 0.16791 -0.16023 0.15545 -0.14065 0.13673 RFO step: Lambda0=6.082592936D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021697 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62418 0.00000 0.00000 0.00002 0.00002 3.62421 R7 2.62152 0.00001 0.00000 0.00001 0.00001 2.62153 R8 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79568 R9 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78077 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05871 A2 2.11117 0.00000 0.00000 0.00001 0.00001 2.11117 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A4 2.08645 0.00000 0.00000 0.00001 0.00001 2.08645 A5 2.11135 0.00000 0.00000 0.00001 0.00001 2.11136 A6 1.67345 -0.00001 0.00000 -0.00010 -0.00010 1.67335 A7 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04578 A8 1.63236 0.00000 0.00000 0.00007 0.00007 1.63243 A9 1.66837 0.00000 0.00000 0.00003 0.00003 1.66841 A10 2.08796 0.00000 0.00000 0.00004 0.00004 2.08800 A11 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A12 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02899 A13 2.08929 0.00000 0.00000 0.00002 0.00002 2.08931 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10312 A16 2.01006 0.00000 0.00000 0.00001 0.00001 2.01008 A17 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10674 A18 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A20 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09584 -0.00001 0.00000 0.00001 0.00001 2.09585 A29 2.28109 0.00000 0.00000 0.00000 0.00000 2.28109 D1 -0.53191 0.00000 0.00000 0.00009 0.00009 -0.53182 D2 2.91650 0.00000 0.00000 0.00009 0.00009 2.91659 D3 1.16873 0.00000 0.00000 0.00011 0.00011 1.16885 D4 2.77173 0.00000 0.00000 0.00004 0.00004 2.77177 D5 -0.06305 0.00000 0.00000 0.00005 0.00005 -0.06300 D6 -1.81082 0.00000 0.00000 0.00007 0.00007 -1.81075 D7 0.02239 0.00000 0.00000 -0.00009 -0.00009 0.02230 D8 -2.99123 0.00000 0.00000 -0.00012 -0.00012 -2.99135 D9 3.00285 0.00000 0.00000 -0.00004 -0.00004 3.00280 D10 -0.01077 0.00000 0.00000 -0.00007 -0.00007 -0.01084 D11 0.51198 0.00000 0.00000 0.00010 0.00010 0.51208 D12 -2.61744 0.00000 0.00000 0.00013 0.00013 -2.61731 D13 -2.92510 0.00000 0.00000 0.00010 0.00010 -2.92500 D14 0.22867 0.00000 0.00000 0.00013 0.00013 0.22880 D15 -1.21237 0.00000 0.00000 0.00018 0.00018 -1.21219 D16 1.94140 0.00000 0.00000 0.00020 0.00020 1.94160 D17 -1.12039 0.00000 0.00000 -0.00005 -0.00005 -1.12044 D18 0.97747 0.00000 0.00000 -0.00005 -0.00005 0.97742 D19 3.03353 0.00000 0.00000 -0.00005 -0.00005 3.03347 D20 0.49160 0.00000 0.00000 -0.00008 -0.00008 0.49152 D21 -2.77943 0.00000 0.00000 -0.00005 -0.00005 -2.77948 D22 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04096 D23 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D24 -0.47635 0.00000 0.00000 0.00026 0.00026 -0.47609 D25 2.64948 0.00000 0.00000 0.00034 0.00034 2.64982 D26 3.04026 0.00000 0.00000 0.00022 0.00022 3.04049 D27 -0.11709 0.00000 0.00000 0.00031 0.00031 -0.11678 D28 -0.01288 0.00000 0.00000 -0.00026 -0.00026 -0.01313 D29 -3.13837 0.00000 0.00000 -0.00034 -0.00034 -3.13871 D30 3.11607 0.00000 0.00000 -0.00028 -0.00028 3.11579 D31 -0.00942 0.00000 0.00000 -0.00037 -0.00037 -0.00979 D32 -0.02153 0.00000 0.00000 -0.00003 -0.00003 -0.02156 D33 3.12217 0.00000 0.00000 -0.00003 -0.00003 3.12214 D34 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D35 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D36 0.01989 0.00000 0.00000 -0.00006 -0.00006 0.01982 D37 -3.13205 0.00000 0.00000 -0.00007 -0.00007 -3.13211 D38 -3.13877 0.00000 0.00000 0.00003 0.00003 -3.13874 D39 -0.00752 0.00000 0.00000 0.00003 0.00003 -0.00750 D40 -1.84496 0.00000 0.00000 0.00013 0.00013 -1.84483 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.488975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,8) 1.487 -DE/DX = 0.0 ! ! R12 R(7,14) 1.34 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.08 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.961 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.5446 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.9712 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8816 -DE/DX = 0.0 ! ! A7 A(7,2,10) 117.2161 -DE/DX = 0.0 ! ! A8 A(7,2,17) 93.5272 -DE/DX = 0.0 ! ! A9 A(10,2,17) 95.5906 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6312 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.4436 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.2528 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.7077 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3792 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.5007 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.1682 -DE/DX = 0.0 ! ! A17 A(2,7,14) 120.7079 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.12 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2466 -DE/DX = 0.0 ! ! A20 A(3,8,11) 121.4022 -DE/DX = 0.0 ! ! A21 A(7,8,11) 123.3447 -DE/DX = 0.0 ! ! A22 A(8,11,12) 123.2968 -DE/DX = 0.0 ! ! A23 A(8,11,13) 123.6917 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0092 -DE/DX = 0.0 ! ! A25 A(7,14,15) 123.5075 -DE/DX = 0.0 ! ! A26 A(7,14,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0828 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6968 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -30.476 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.1032 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.9635 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8084 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -3.6124 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -103.7521 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 1.2827 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -171.3849 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 172.0505 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.6171 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 29.3341 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -149.9683 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -167.5958 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) 13.1018 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -69.4637 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 111.2339 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -64.1938 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 56.005 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) 173.8084 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 28.1666 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -159.2495 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -174.2321 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -1.6482 -DE/DX = 0.0 ! ! D24 D(4,3,8,7) -27.2931 -DE/DX = 0.0 ! ! D25 D(4,3,8,11) 151.8039 -DE/DX = 0.0 ! ! D26 D(9,3,8,7) 174.1943 -DE/DX = 0.0 ! ! D27 D(9,3,8,11) -6.7087 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) -0.7378 -DE/DX = 0.0 ! ! D29 D(2,7,8,11) -179.8151 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 178.5377 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) -0.5396 -DE/DX = 0.0 ! ! D32 D(2,7,14,15) -1.2338 -DE/DX = 0.0 ! ! D33 D(2,7,14,16) 178.8871 -DE/DX = 0.0 ! ! D34 D(8,7,14,15) 179.5288 -DE/DX = 0.0 ! ! D35 D(8,7,14,16) -0.3502 -DE/DX = 0.0 ! ! D36 D(3,8,11,12) 1.1394 -DE/DX = 0.0 ! ! D37 D(3,8,11,13) -179.4531 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) -179.8383 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -0.4309 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -105.7083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516788 -2.037484 0.554653 2 6 0 -0.980521 -1.334375 -0.554703 3 6 0 0.268488 0.064813 1.457430 4 6 0 0.133901 -1.311045 1.572998 5 1 0 -0.516735 -3.121843 0.567838 6 1 0 0.629645 -1.849679 2.381165 7 6 0 -1.414954 0.079800 -0.397858 8 6 0 -0.730712 0.835162 0.684888 9 1 0 0.849856 0.626505 2.189261 10 1 0 -1.299756 -1.857487 -1.458186 11 6 0 -0.997813 2.118107 0.971244 12 1 0 -0.498550 2.666759 1.756224 13 1 0 -1.724783 2.711947 0.437945 14 6 0 -2.368455 0.594190 -1.186396 15 1 0 -2.854175 0.038189 -1.975499 16 1 0 -2.729606 1.609940 -1.099234 17 8 0 0.752313 -0.852351 -1.220307 18 16 0 1.627090 0.028545 -0.430264 19 8 0 1.972574 1.400610 -0.610382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.418950 2.750714 0.000000 4 C 1.410013 2.401998 1.387247 0.000000 5 H 1.084439 2.161074 3.400401 2.170867 0.000000 6 H 2.164654 3.387845 2.156154 1.090423 2.494142 7 C 2.489351 1.487690 2.505253 2.866649 3.462641 8 C 2.883543 2.511151 1.479411 2.478406 3.964514 9 H 3.411231 3.837273 1.090442 2.155567 4.306587 10 H 2.167246 1.091713 3.828242 3.397359 2.513263 11 C 4.204030 3.774711 2.460876 3.660870 5.277429 12 H 4.855307 4.645616 2.729056 4.031934 5.909358 13 H 4.902037 4.232256 3.466958 4.574660 5.958973 14 C 3.658638 2.458609 3.771408 4.184013 4.507228 15 H 4.021625 2.722714 4.640769 4.831239 4.681666 16 H 4.575545 3.467679 4.232318 4.885965 5.483220 17 O 2.483071 1.917835 2.871506 2.897479 3.155716 18 S 3.136041 2.944940 2.326049 2.834991 3.939180 19 O 4.401673 4.025421 2.994012 3.937123 5.295040 6 7 8 9 10 6 H 0.000000 7 C 3.953004 0.000000 8 C 3.454894 1.486976 0.000000 9 H 2.493352 3.481585 2.192002 0.000000 10 H 4.296890 2.211480 3.488112 4.908656 0.000000 11 C 4.514402 2.490611 1.341377 2.668769 4.668902 12 H 4.696976 3.488871 2.134575 2.483618 5.607420 13 H 5.488886 2.778985 2.138102 3.747659 4.965449 14 C 5.261995 1.339983 2.498394 4.664078 2.688253 15 H 5.889106 2.135893 3.495986 5.604568 2.505478 16 H 5.946992 2.135783 2.789077 4.959223 3.767806 17 O 3.739025 2.498474 2.945645 3.717751 2.297362 18 S 3.525160 3.042648 2.730096 2.797062 3.630449 19 O 4.617055 3.642121 3.050444 3.114118 4.694902 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079601 1.800986 0.000000 14 C 2.975969 4.055995 2.745485 0.000000 15 H 4.056530 5.136546 3.774814 1.080623 0.000000 16 H 2.746675 3.774668 2.141730 1.081561 1.803817 17 O 4.085273 4.775827 4.646506 3.439887 3.790796 18 S 3.636016 4.032276 4.380581 4.105614 4.740209 19 O 3.440864 3.648343 4.060670 4.452711 5.197811 16 17 18 19 16 H 0.000000 17 O 4.266298 0.000000 18 S 4.682855 1.471522 0.000000 19 O 4.732155 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394734 -2.055709 0.577469 2 6 0 -0.903933 -1.391578 -0.535962 3 6 0 0.270196 0.097475 1.456667 4 6 0 0.216954 -1.282734 1.585678 5 1 0 -0.331110 -3.138030 0.600708 6 1 0 0.747094 -1.783684 2.396248 7 6 0 -1.419723 -0.003818 -0.390008 8 6 0 -0.775940 0.800607 0.682158 9 1 0 0.821018 0.699196 2.180262 10 1 0 -1.196121 -1.941087 -1.432904 11 6 0 -1.116408 2.068400 0.957974 12 1 0 -0.646542 2.652808 1.735258 13 1 0 -1.879348 2.613553 0.422933 14 6 0 -2.405321 0.446329 -1.178373 15 1 0 -2.861256 -0.144662 -1.959781 16 1 0 -2.824941 1.439988 -1.098780 17 8 0 0.794624 -0.815353 -1.214900 18 16 0 1.619919 0.122738 -0.437564 19 8 0 1.883620 1.510887 -0.632169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954834 1.1016401 0.9364581 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.07804 -0.28542 -0.14945 0.33855 0.18681 2 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06063 3 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01345 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08535 -0.30690 -0.16305 0.07351 0.37937 6 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03942 7 1PY 0.03189 -0.05140 -0.02828 -0.11765 0.01502 8 1PZ 0.02667 -0.07936 -0.05412 0.10505 0.00061 9 3 C 1S 0.13613 -0.25192 -0.18785 0.16744 -0.33901 10 1PX -0.00151 0.06306 0.05363 0.03936 0.04867 11 1PY -0.01139 0.07124 0.01116 -0.16974 -0.05827 12 1PZ -0.05514 0.04925 0.02276 0.03358 0.00312 13 4 C 1S 0.09750 -0.28304 -0.16294 0.39602 -0.11295 14 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03165 15 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 16 1PZ -0.03772 0.08731 0.03377 -0.06431 -0.04833 17 5 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07648 18 6 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 19 7 C 1S 0.09644 -0.29671 -0.24429 -0.34325 0.25807 20 1PX 0.03862 -0.04825 0.00091 0.09984 -0.08180 21 1PY -0.00441 0.03580 -0.00903 -0.13128 -0.13770 22 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14813 23 8 C 1S 0.12208 -0.26232 -0.25375 -0.26370 -0.35630 24 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06795 25 1PY -0.03009 0.07158 0.01765 -0.11336 -0.12599 26 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13454 27 9 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 28 10 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 29 11 C 1S 0.04180 -0.10383 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY -0.02798 0.06514 0.07022 0.08496 0.10815 32 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 33 12 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 34 13 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 35 14 C 1S 0.02796 -0.12918 -0.14399 -0.36941 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 38 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 40 16 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 41 17 O 1S 0.37405 -0.27268 0.59730 -0.10081 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02326 -0.05902 43 1PY 0.16055 -0.01286 0.12030 -0.03724 -0.02316 44 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00276 45 18 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 46 1PX -0.10425 0.14124 -0.14536 0.02204 0.02977 47 1PY 0.13463 0.27099 -0.30288 0.02925 0.03420 48 1PZ -0.12866 -0.01759 -0.14968 0.05175 -0.03985 49 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 51 1D-1 0.01505 -0.02116 0.04636 -0.00978 -0.00683 52 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 53 1D-2 0.05839 0.00226 0.02862 -0.00222 0.00451 54 19 O 1S 0.47367 0.42964 -0.33877 0.05214 0.09466 55 1PX -0.07193 -0.01591 0.00632 0.00253 0.00487 56 1PY -0.25712 -0.15232 0.07581 -0.01189 -0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.24213 0.32344 -0.10590 0.11440 -0.23693 2 1PX 0.09566 0.09881 -0.06961 -0.05355 0.02410 3 1PY 0.02694 -0.08059 -0.00928 -0.05519 0.13168 4 1PZ 0.19831 0.16184 -0.17870 -0.08841 0.07239 5 2 C 1S -0.33546 -0.18359 0.25068 0.03588 0.13538 6 1PX -0.05834 0.05448 -0.02302 -0.03270 -0.13166 7 1PY 0.12474 -0.14169 -0.12684 -0.11892 0.20568 8 1PZ -0.05989 0.06649 -0.16672 0.07627 -0.11324 9 3 C 1S 0.26472 -0.26041 0.27557 0.04583 -0.13657 10 1PX 0.06617 0.04452 0.12061 0.06006 0.12144 11 1PY -0.15824 -0.10308 0.05337 0.10342 -0.22552 12 1PZ 0.07082 0.06083 0.16307 -0.06814 0.08529 13 4 C 1S 0.29883 0.26218 -0.04296 -0.15155 0.21145 14 1PX 0.07645 -0.01653 0.08194 -0.01038 0.11089 15 1PY 0.13492 -0.25074 0.19089 0.00724 0.01523 16 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13660 17 5 H 1S -0.11857 0.19702 -0.04710 0.08136 -0.18727 18 6 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18937 19 7 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 20 1PX -0.15809 -0.17225 -0.10649 -0.04912 0.04393 21 1PY 0.10557 0.14105 -0.17720 -0.00791 -0.17910 22 1PZ -0.11528 -0.08505 -0.21663 -0.03612 -0.06269 23 8 C 1S -0.14364 -0.12559 -0.21662 -0.03475 -0.20506 24 1PX 0.04414 -0.13573 0.14325 0.08777 -0.13448 25 1PY -0.15775 0.24441 0.14887 0.02412 0.07248 26 1PZ -0.02110 0.00192 0.22553 0.04799 -0.10415 27 9 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 28 10 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 29 11 C 1S -0.31330 0.32633 0.18664 -0.00417 0.24493 30 1PX -0.01843 -0.05538 0.03903 0.02797 -0.09308 31 1PY 0.03381 0.06700 0.13313 0.01891 0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00348 33 12 H 1S -0.13801 0.15016 0.18450 0.01922 0.16158 34 13 H 1S -0.12193 0.20297 0.08705 -0.00997 0.20651 35 14 C 1S 0.37686 0.25397 0.17506 0.10573 -0.22436 36 1PX 0.01631 -0.06091 -0.11027 -0.06739 0.15780 37 1PY -0.00807 0.06977 -0.04452 0.01532 -0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05517 0.09117 39 15 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14790 40 16 H 1S 0.16068 0.17272 0.08386 0.07089 -0.19840 41 17 O 1S -0.05034 0.05063 0.13597 -0.46263 -0.15590 42 1PX 0.06765 0.08124 -0.09723 0.18364 0.01979 43 1PY 0.04201 -0.00062 -0.08559 0.16086 0.08154 44 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04601 45 18 S 1S 0.04863 -0.00908 -0.07792 0.48626 0.16513 46 1PX -0.00663 0.04608 0.00324 -0.00173 0.02102 47 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 48 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00786 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 53 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 54 19 O 1S -0.05660 0.04160 0.08323 -0.46898 -0.14908 55 1PX 0.00089 0.01636 0.00748 -0.04840 -0.00601 56 1PY -0.00395 -0.00394 0.03589 -0.22337 -0.09511 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05339 0.17608 -0.04410 -0.02460 2 1PX -0.00537 -0.04682 -0.10272 -0.22720 -0.02612 3 1PY 0.37516 -0.04625 -0.13178 0.11027 -0.09771 4 1PZ -0.05537 -0.27911 -0.07082 -0.06430 -0.05881 5 2 C 1S -0.01777 0.08537 -0.12939 0.10506 0.04554 6 1PX 0.14266 0.14208 -0.02165 -0.21245 -0.05812 7 1PY 0.10342 -0.26804 -0.00718 -0.15050 0.01230 8 1PZ 0.22023 -0.05074 0.25300 0.11526 0.01720 9 3 C 1S -0.02497 0.03173 0.19433 -0.00661 -0.01797 10 1PX -0.08854 0.18961 0.13264 -0.20734 0.09517 11 1PY -0.22097 -0.18525 0.05545 -0.16336 0.04550 12 1PZ -0.17323 0.10055 0.16696 0.14025 -0.00419 13 4 C 1S -0.02568 0.00264 -0.16629 0.06197 -0.01402 14 1PX -0.13845 0.17876 -0.07015 -0.10979 0.13509 15 1PY 0.20485 0.20115 0.15771 0.16878 -0.05284 16 1PZ -0.27302 0.11687 -0.09401 0.12451 0.11955 17 5 H 1S -0.26499 -0.00272 0.17105 -0.10614 0.05227 18 6 H 1S -0.25636 0.05635 -0.20648 0.00552 0.12394 19 7 C 1S -0.10192 -0.05165 0.19249 -0.06065 -0.01379 20 1PX 0.10623 0.03478 -0.17831 -0.09615 0.11204 21 1PY -0.05224 0.28941 0.06640 -0.07541 -0.03542 22 1PZ 0.09402 0.14281 -0.02792 0.15029 0.02896 23 8 C 1S -0.10777 0.00377 -0.20187 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-0.01291 -0.11988 0.01734 0.09797 0.35949 44 1PZ 0.11537 0.05197 -0.02292 -0.17446 0.32367 45 18 S 1S -0.03186 0.05669 -0.05920 -0.02815 -0.06487 46 1PX -0.06203 0.02475 0.03821 0.21762 -0.34971 47 1PY -0.01931 0.00613 -0.07835 -0.12508 -0.19346 48 1PZ 0.06152 0.10184 -0.04241 -0.35099 -0.04437 49 1D 0 -0.01043 -0.01004 0.01308 0.02747 0.01870 50 1D+1 -0.00405 -0.01059 0.00632 0.01265 0.03869 51 1D-1 -0.00604 -0.00949 0.02104 0.01386 0.03303 52 1D+2 0.00445 -0.00744 -0.00372 -0.00858 0.04228 53 1D-2 0.00694 0.00214 0.00773 0.01597 -0.00759 54 19 O 1S 0.06900 -0.03806 0.11005 0.05876 0.29032 55 1PX -0.01213 0.00795 0.06271 0.18287 -0.17744 56 1PY 0.06420 -0.05225 0.11264 0.00582 0.49727 57 1PZ 0.01494 0.06058 -0.03368 -0.25412 -0.10878 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00795 0.01973 -0.05441 -0.06015 0.00987 2 1PX 0.07387 -0.08715 0.06321 -0.00197 0.15044 3 1PY 0.23086 0.14883 -0.26753 0.15228 0.17533 4 1PZ -0.07601 -0.08062 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0.03498 44 1PZ 0.30936 0.03261 0.14432 0.08262 -0.03472 45 18 S 1S 0.08324 0.01494 0.10245 0.01646 0.02614 46 1PX 0.09760 0.14713 0.24780 0.01303 0.07339 47 1PY -0.22115 -0.01623 -0.22165 -0.05161 -0.07819 48 1PZ 0.22385 0.05494 0.19165 -0.01760 -0.04102 49 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 50 1D+1 -0.00694 -0.00166 -0.01653 -0.00018 -0.00072 51 1D-1 0.03850 0.01423 0.04613 0.00329 0.00693 52 1D+2 -0.01764 -0.01376 -0.01096 0.00042 0.02012 53 1D-2 0.04271 0.02791 0.04997 0.00846 0.00591 54 19 O 1S 0.15557 -0.02208 0.11523 0.02897 0.04481 55 1PX 0.18863 0.15490 0.36812 0.03620 0.13905 56 1PY 0.18128 -0.07423 0.10708 0.03686 0.07090 57 1PZ 0.18306 0.09336 0.19438 -0.02585 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02475 -0.02008 0.01442 0.01775 2 1PX -0.23392 -0.00005 0.00237 -0.17038 -0.02154 3 1PY 0.03496 -0.27163 -0.10102 -0.00926 0.15160 4 1PZ 0.11082 0.14517 -0.05721 -0.13797 0.06842 5 2 C 1S 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8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.339799 2 C 0.122755 3 C -0.345811 4 C -0.005655 5 H 0.166725 6 H 0.136606 7 C -0.021845 8 C 0.069573 9 H 0.167766 10 H 0.143176 11 C -0.358013 12 H 0.161016 13 H 0.158951 14 C -0.319879 15 H 0.156597 16 H 0.161127 17 O -0.610827 18 S 1.169953 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173073 2 C 0.265931 3 C -0.178045 4 C 0.130951 7 C -0.021845 8 C 0.069573 11 C -0.038047 14 C -0.002155 17 O -0.610827 18 S 1.169953 19 O -0.612417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0777 Z= 1.4842 Tot= 1.9349 N-N= 3.495552582035D+02 E-N=-6.274443093786D+02 KE=-3.453929974735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927403 2 O -1.107199 -1.027385 3 O -1.071312 -0.931033 4 O -1.014351 -1.021957 5 O -0.990058 -1.003304 6 O -0.899025 -0.909159 7 O -0.848099 -0.862474 8 O -0.772123 -0.773503 9 O -0.748552 -0.638214 10 O -0.716584 -0.719271 11 O -0.633576 -0.629358 12 O -0.607322 -0.580559 13 O -0.601203 -0.604265 14 O -0.586708 -0.497775 15 O -0.546544 -0.405675 16 O -0.539331 -0.464966 17 O -0.525066 -0.511760 18 O -0.518667 -0.434575 19 O -0.510342 -0.528879 20 O -0.490992 -0.485146 21 O -0.471884 -0.380358 22 O -0.454005 -0.435135 23 O -0.443488 -0.394762 24 O -0.433309 -0.382281 25 O -0.426182 -0.355296 26 O -0.402675 -0.386105 27 O -0.369116 -0.361206 28 O -0.350109 -0.281335 29 O -0.307684 -0.336509 30 V -0.030767 -0.281990 31 V -0.015049 -0.177748 32 V 0.022351 -0.140881 33 V 0.028397 -0.244954 34 V 0.044693 -0.247383 35 V 0.084177 -0.212011 36 V 0.101585 -0.068018 37 V 0.133936 -0.221185 38 V 0.138735 -0.224531 39 V 0.152073 -0.239696 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212916 44 V 0.208030 -0.210115 45 V 0.209867 -0.233967 46 V 0.211691 -0.217184 47 V 0.214690 -0.225430 48 V 0.219739 -0.241869 49 V 0.222779 -0.243513 50 V 0.227005 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275044 -0.067952 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297710 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453929974735D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.516788196, -2.0374842162,0.5546530257|C,-0.9805211809,-1.334374694,-0.5547029794| C,0.2684881054,0.064813023,1.4574297426|C,0.1339014718,-1.3110449774,1 .5729981437|H,-0.5167350336,-3.1218433014,0.5678380245|H,0.6296447089, -1.8496790372,2.3811651321|C,-1.4149535069,0.0797997538,-0.3978582731| C,-0.7307116457,0.8351615853,0.6848876942|H,0.8498564671,0.6265045021, 2.1892605173|H,-1.2997557002,-1.8574865052,-1.4581857627|C,-0.99781346 68,2.1181069376,0.9712443535|H,-0.4985498711,2.6667590924,1.7562238092 |H,-1.7247833276,2.7119467982,0.4379448576|C,-2.3684545883,0.594190184 ,-1.1863959433|H,-2.8541748911,0.0381891572,-1.9754992734|H,-2.7296063 448,1.6099396209,-1.0992342269|O,0.7523133037,-0.8523507154,-1.2203066 162|S,1.6270899741,0.0285445542,-0.4302641462|O,1.972573722,1.40061023 8,-0.6103820793||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD= 4.851e-009|RMSF=2.812e-006|Dipole=-0.2696887,-0.4144955,0.5787378|PG=C 01 [X(C8H8O2S1)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 14:01:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.516788196,-2.0374842162,0.5546530257 C,0,-0.9805211809,-1.334374694,-0.5547029794 C,0,0.2684881054,0.064813023,1.4574297426 C,0,0.1339014718,-1.3110449774,1.5729981437 H,0,-0.5167350336,-3.1218433014,0.5678380245 H,0,0.6296447089,-1.8496790372,2.3811651321 C,0,-1.4149535069,0.0797997538,-0.3978582731 C,0,-0.7307116457,0.8351615853,0.6848876942 H,0,0.8498564671,0.6265045021,2.1892605173 H,0,-1.2997557002,-1.8574865052,-1.4581857627 C,0,-0.9978134668,2.1181069376,0.9712443535 H,0,-0.4985498711,2.6667590924,1.7562238092 H,0,-1.7247833276,2.7119467982,0.4379448576 C,0,-2.3684545883,0.594190184,-1.1863959433 H,0,-2.8541748911,0.0381891572,-1.9754992734 H,0,-2.7296063448,1.6099396209,-1.0992342269 O,0,0.7523133037,-0.8523507154,-1.2203066162 S,0,1.6270899741,0.0285445542,-0.4302641462 O,0,1.972573722,1.400610238,-0.6103820793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4794 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.34 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9558 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.961 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.4216 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.5446 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.9712 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8816 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 117.2161 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 93.5272 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 95.5906 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6312 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.4436 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 116.2528 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.7077 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.3792 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.5007 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.1682 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 120.7079 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 124.12 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.2466 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 121.4022 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 123.3447 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0092 calculate D2E/DX2 analytically ! ! A25 A(7,14,15) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(7,14,16) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.0828 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6968 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -30.476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 167.1032 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.9635 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 158.8084 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -3.6124 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.7521 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.2827 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.3849 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 172.0505 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.6171 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 29.3341 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -149.9683 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -167.5958 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) 13.1018 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -69.4637 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 111.2339 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -64.1938 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 56.005 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) 173.8084 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 28.1666 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -159.2495 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -174.2321 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -1.6482 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,7) -27.2931 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) 151.8039 calculate D2E/DX2 analytically ! ! D26 D(9,3,8,7) 174.1943 calculate D2E/DX2 analytically ! ! D27 D(9,3,8,11) -6.7087 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) -0.7378 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,11) -179.8151 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 178.5377 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -0.5396 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,15) -1.2338 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,16) 178.8871 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,15) 179.5288 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,16) -0.3502 calculate D2E/DX2 analytically ! ! D36 D(3,8,11,12) 1.1394 calculate D2E/DX2 analytically ! ! D37 D(3,8,11,13) -179.4531 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) -179.8383 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -0.4309 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -105.7083 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516788 -2.037484 0.554653 2 6 0 -0.980521 -1.334375 -0.554703 3 6 0 0.268488 0.064813 1.457430 4 6 0 0.133901 -1.311045 1.572998 5 1 0 -0.516735 -3.121843 0.567838 6 1 0 0.629645 -1.849679 2.381165 7 6 0 -1.414954 0.079800 -0.397858 8 6 0 -0.730712 0.835162 0.684888 9 1 0 0.849856 0.626505 2.189261 10 1 0 -1.299756 -1.857487 -1.458186 11 6 0 -0.997813 2.118107 0.971244 12 1 0 -0.498550 2.666759 1.756224 13 1 0 -1.724783 2.711947 0.437945 14 6 0 -2.368455 0.594190 -1.186396 15 1 0 -2.854175 0.038189 -1.975499 16 1 0 -2.729606 1.609940 -1.099234 17 8 0 0.752313 -0.852351 -1.220307 18 16 0 1.627090 0.028545 -0.430264 19 8 0 1.972574 1.400610 -0.610382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.418950 2.750714 0.000000 4 C 1.410013 2.401998 1.387247 0.000000 5 H 1.084439 2.161074 3.400401 2.170867 0.000000 6 H 2.164654 3.387845 2.156154 1.090423 2.494142 7 C 2.489351 1.487690 2.505253 2.866649 3.462641 8 C 2.883543 2.511151 1.479411 2.478406 3.964514 9 H 3.411231 3.837273 1.090442 2.155567 4.306587 10 H 2.167246 1.091713 3.828242 3.397359 2.513263 11 C 4.204030 3.774711 2.460876 3.660870 5.277429 12 H 4.855307 4.645616 2.729056 4.031934 5.909358 13 H 4.902037 4.232256 3.466958 4.574660 5.958973 14 C 3.658638 2.458609 3.771408 4.184013 4.507228 15 H 4.021625 2.722714 4.640769 4.831239 4.681666 16 H 4.575545 3.467679 4.232318 4.885965 5.483220 17 O 2.483071 1.917835 2.871506 2.897479 3.155716 18 S 3.136041 2.944940 2.326049 2.834991 3.939180 19 O 4.401673 4.025421 2.994012 3.937123 5.295040 6 7 8 9 10 6 H 0.000000 7 C 3.953004 0.000000 8 C 3.454894 1.486976 0.000000 9 H 2.493352 3.481585 2.192002 0.000000 10 H 4.296890 2.211480 3.488112 4.908656 0.000000 11 C 4.514402 2.490611 1.341377 2.668769 4.668902 12 H 4.696976 3.488871 2.134575 2.483618 5.607420 13 H 5.488886 2.778985 2.138102 3.747659 4.965449 14 C 5.261995 1.339983 2.498394 4.664078 2.688253 15 H 5.889106 2.135893 3.495986 5.604568 2.505478 16 H 5.946992 2.135783 2.789077 4.959223 3.767806 17 O 3.739025 2.498474 2.945645 3.717751 2.297362 18 S 3.525160 3.042648 2.730096 2.797062 3.630449 19 O 4.617055 3.642121 3.050444 3.114118 4.694902 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079601 1.800986 0.000000 14 C 2.975969 4.055995 2.745485 0.000000 15 H 4.056530 5.136546 3.774814 1.080623 0.000000 16 H 2.746675 3.774668 2.141730 1.081561 1.803817 17 O 4.085273 4.775827 4.646506 3.439887 3.790796 18 S 3.636016 4.032276 4.380581 4.105614 4.740209 19 O 3.440864 3.648343 4.060670 4.452711 5.197811 16 17 18 19 16 H 0.000000 17 O 4.266298 0.000000 18 S 4.682855 1.471522 0.000000 19 O 4.732155 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394734 -2.055709 0.577469 2 6 0 -0.903933 -1.391578 -0.535962 3 6 0 0.270196 0.097475 1.456667 4 6 0 0.216954 -1.282734 1.585678 5 1 0 -0.331110 -3.138030 0.600708 6 1 0 0.747094 -1.783684 2.396248 7 6 0 -1.419723 -0.003818 -0.390008 8 6 0 -0.775940 0.800607 0.682158 9 1 0 0.821018 0.699196 2.180262 10 1 0 -1.196121 -1.941087 -1.432904 11 6 0 -1.116408 2.068400 0.957974 12 1 0 -0.646542 2.652808 1.735258 13 1 0 -1.879348 2.613553 0.422933 14 6 0 -2.405321 0.446329 -1.178373 15 1 0 -2.861256 -0.144662 -1.959781 16 1 0 -2.824941 1.439988 -1.098780 17 8 0 0.794624 -0.815353 -1.214900 18 16 0 1.619919 0.122738 -0.437564 19 8 0 1.883620 1.510887 -0.632169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954834 1.1016401 0.9364581 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.745939300568 -3.884726212267 1.091258317607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.708186634001 -2.629701892214 -1.012821713023 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 0.510595524027 0.184200331080 2.752701772898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.409983992746 -2.424016299791 2.996497643182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.625708130709 -5.930017987821 1.135173540035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.411803549153 -3.370673698201 4.528252071215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.682888279961 -0.007214621757 -0.737007962455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.466313154508 1.512928692229 1.289091975328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.551498394822 1.321288690431 4.120097676349 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 H10 Shell 10 S 6 bf 28 - 28 -2.260341263117 -3.668123550248 -2.707795386909 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 C11 Shell 11 SP 6 bf 29 - 32 -2.109705494203 3.908710057654 1.810309236113 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 33 - 33 -1.221786441308 5.013080723495 3.279161472154 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 34 - 34 -3.551453785991 4.938900056148 0.799227190291 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 C14 Shell 14 SP 6 bf 35 - 38 -4.545397354055 0.843439190164 -2.226801903948 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 H15 Shell 15 S 6 bf 39 - 39 -5.406989858163 -0.273371079094 -3.703449394361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.338364180112 2.721182997949 -2.076392341602 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 O17 Shell 17 SP 6 bf 41 - 44 1.501622418608 -1.540793342240 -2.295827692117 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 S18 Shell 18 SPD 6 bf 45 - 53 3.061203978912 0.231941629080 -0.826875461712 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 O19 Shell 19 SP 6 bf 54 - 57 3.559525363387 2.855162381174 -1.194626262132 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552582035 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540193382E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.07804 -0.28542 -0.14945 0.33855 0.18681 2 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06063 3 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01345 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08535 -0.30690 -0.16305 0.07351 0.37937 6 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03942 7 1PY 0.03189 -0.05140 -0.02828 -0.11765 0.01502 8 1PZ 0.02667 -0.07936 -0.05412 0.10505 0.00061 9 3 C 1S 0.13613 -0.25192 -0.18785 0.16744 -0.33901 10 1PX -0.00151 0.06306 0.05363 0.03936 0.04867 11 1PY -0.01139 0.07124 0.01116 -0.16974 -0.05827 12 1PZ -0.05514 0.04925 0.02276 0.03358 0.00312 13 4 C 1S 0.09750 -0.28304 -0.16294 0.39602 -0.11295 14 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03165 15 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 16 1PZ -0.03772 0.08731 0.03377 -0.06431 -0.04833 17 5 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07648 18 6 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 19 7 C 1S 0.09644 -0.29671 -0.24429 -0.34325 0.25807 20 1PX 0.03862 -0.04825 0.00091 0.09984 -0.08180 21 1PY -0.00441 0.03580 -0.00903 -0.13128 -0.13770 22 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14813 23 8 C 1S 0.12208 -0.26232 -0.25375 -0.26370 -0.35630 24 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06795 25 1PY -0.03009 0.07158 0.01765 -0.11336 -0.12599 26 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13454 27 9 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 28 10 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 29 11 C 1S 0.04180 -0.10383 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY -0.02798 0.06514 0.07022 0.08496 0.10815 32 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 33 12 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 34 13 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 35 14 C 1S 0.02796 -0.12918 -0.14399 -0.36941 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 38 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 40 16 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 41 17 O 1S 0.37405 -0.27268 0.59730 -0.10081 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02326 -0.05902 43 1PY 0.16055 -0.01286 0.12030 -0.03724 -0.02316 44 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00276 45 18 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 46 1PX -0.10425 0.14124 -0.14536 0.02204 0.02977 47 1PY 0.13463 0.27099 -0.30288 0.02925 0.03420 48 1PZ -0.12866 -0.01759 -0.14968 0.05175 -0.03985 49 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 51 1D-1 0.01505 -0.02116 0.04636 -0.00978 -0.00683 52 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 53 1D-2 0.05839 0.00226 0.02862 -0.00222 0.00451 54 19 O 1S 0.47367 0.42964 -0.33877 0.05214 0.09466 55 1PX -0.07193 -0.01591 0.00632 0.00253 0.00487 56 1PY -0.25712 -0.15232 0.07581 -0.01189 -0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.24213 0.32344 -0.10590 0.11440 -0.23693 2 1PX 0.09566 0.09881 -0.06961 -0.05355 0.02410 3 1PY 0.02694 -0.08059 -0.00928 -0.05519 0.13168 4 1PZ 0.19831 0.16184 -0.17870 -0.08841 0.07239 5 2 C 1S -0.33546 -0.18359 0.25068 0.03588 0.13538 6 1PX -0.05834 0.05448 -0.02302 -0.03270 -0.13166 7 1PY 0.12474 -0.14169 -0.12684 -0.11892 0.20568 8 1PZ -0.05989 0.06649 -0.16672 0.07627 -0.11324 9 3 C 1S 0.26472 -0.26041 0.27557 0.04583 -0.13657 10 1PX 0.06617 0.04452 0.12061 0.06006 0.12144 11 1PY -0.15824 -0.10308 0.05337 0.10342 -0.22552 12 1PZ 0.07082 0.06083 0.16307 -0.06814 0.08529 13 4 C 1S 0.29883 0.26218 -0.04296 -0.15155 0.21145 14 1PX 0.07645 -0.01653 0.08194 -0.01038 0.11089 15 1PY 0.13492 -0.25074 0.19089 0.00724 0.01523 16 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13660 17 5 H 1S -0.11857 0.19702 -0.04710 0.08136 -0.18727 18 6 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18937 19 7 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 20 1PX -0.15809 -0.17225 -0.10649 -0.04912 0.04393 21 1PY 0.10557 0.14105 -0.17720 -0.00791 -0.17910 22 1PZ -0.11528 -0.08505 -0.21663 -0.03612 -0.06269 23 8 C 1S -0.14364 -0.12559 -0.21662 -0.03475 -0.20506 24 1PX 0.04414 -0.13573 0.14325 0.08777 -0.13448 25 1PY -0.15775 0.24441 0.14887 0.02412 0.07248 26 1PZ -0.02110 0.00192 0.22553 0.04799 -0.10415 27 9 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 28 10 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 29 11 C 1S -0.31330 0.32633 0.18664 -0.00417 0.24493 30 1PX -0.01843 -0.05538 0.03903 0.02797 -0.09308 31 1PY 0.03381 0.06700 0.13313 0.01891 0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00348 33 12 H 1S -0.13801 0.15016 0.18450 0.01922 0.16158 34 13 H 1S -0.12193 0.20297 0.08705 -0.00997 0.20651 35 14 C 1S 0.37686 0.25397 0.17506 0.10573 -0.22436 36 1PX 0.01631 -0.06091 -0.11027 -0.06739 0.15780 37 1PY -0.00807 0.06977 -0.04452 0.01532 -0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05517 0.09117 39 15 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14790 40 16 H 1S 0.16068 0.17272 0.08386 0.07089 -0.19840 41 17 O 1S -0.05034 0.05063 0.13597 -0.46263 -0.15590 42 1PX 0.06765 0.08124 -0.09723 0.18364 0.01979 43 1PY 0.04201 -0.00062 -0.08559 0.16086 0.08154 44 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04601 45 18 S 1S 0.04863 -0.00908 -0.07792 0.48626 0.16513 46 1PX -0.00663 0.04608 0.00324 -0.00173 0.02102 47 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 48 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00786 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 53 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 54 19 O 1S -0.05660 0.04160 0.08323 -0.46898 -0.14908 55 1PX 0.00089 0.01636 0.00748 -0.04840 -0.00601 56 1PY -0.00395 -0.00394 0.03589 -0.22337 -0.09511 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05339 0.17608 -0.04410 -0.02460 2 1PX -0.00537 -0.04682 -0.10272 -0.22720 -0.02612 3 1PY 0.37516 -0.04625 -0.13178 0.11027 -0.09771 4 1PZ -0.05537 -0.27911 -0.07082 -0.06430 -0.05881 5 2 C 1S -0.01777 0.08537 -0.12939 0.10506 0.04554 6 1PX 0.14266 0.14208 -0.02165 -0.21245 -0.05812 7 1PY 0.10342 -0.26804 -0.00718 -0.15050 0.01230 8 1PZ 0.22023 -0.05074 0.25300 0.11526 0.01720 9 3 C 1S -0.02497 0.03173 0.19433 -0.00661 -0.01797 10 1PX -0.08854 0.18961 0.13264 -0.20734 0.09517 11 1PY -0.22097 -0.18525 0.05545 -0.16336 0.04550 12 1PZ -0.17323 0.10055 0.16696 0.14025 -0.00419 13 4 C 1S -0.02568 0.00264 -0.16629 0.06197 -0.01402 14 1PX -0.13845 0.17876 -0.07015 -0.10979 0.13509 15 1PY 0.20485 0.20115 0.15771 0.16878 -0.05284 16 1PZ -0.27302 0.11687 -0.09401 0.12451 0.11955 17 5 H 1S -0.26499 -0.00272 0.17105 -0.10614 0.05227 18 6 H 1S -0.25636 0.05635 -0.20648 0.00552 0.12394 19 7 C 1S -0.10192 -0.05165 0.19249 -0.06065 -0.01379 20 1PX 0.10623 0.03478 -0.17831 -0.09615 0.11204 21 1PY -0.05224 0.28941 0.06640 -0.07541 -0.03542 22 1PZ 0.09402 0.14281 -0.02792 0.15029 0.02896 23 8 C 1S -0.10777 0.00377 -0.20187 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-0.01291 -0.11988 0.01734 0.09797 0.35949 44 1PZ 0.11537 0.05197 -0.02292 -0.17446 0.32367 45 18 S 1S -0.03186 0.05669 -0.05920 -0.02815 -0.06487 46 1PX -0.06203 0.02475 0.03821 0.21762 -0.34971 47 1PY -0.01931 0.00613 -0.07835 -0.12508 -0.19346 48 1PZ 0.06152 0.10184 -0.04241 -0.35099 -0.04437 49 1D 0 -0.01043 -0.01004 0.01308 0.02747 0.01870 50 1D+1 -0.00405 -0.01059 0.00632 0.01265 0.03869 51 1D-1 -0.00604 -0.00949 0.02104 0.01386 0.03303 52 1D+2 0.00445 -0.00744 -0.00372 -0.00858 0.04228 53 1D-2 0.00694 0.00214 0.00773 0.01597 -0.00759 54 19 O 1S 0.06900 -0.03806 0.11005 0.05876 0.29032 55 1PX -0.01213 0.00795 0.06271 0.18287 -0.17744 56 1PY 0.06420 -0.05225 0.11264 0.00582 0.49727 57 1PZ 0.01494 0.06058 -0.03368 -0.25412 -0.10878 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00795 0.01973 -0.05441 -0.06015 0.00987 2 1PX 0.07387 -0.08715 0.06321 -0.00197 0.15044 3 1PY 0.23086 0.14883 -0.26753 0.15228 0.17533 4 1PZ -0.07601 -0.08062 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0.03498 44 1PZ 0.30936 0.03261 0.14432 0.08262 -0.03472 45 18 S 1S 0.08324 0.01494 0.10245 0.01646 0.02614 46 1PX 0.09760 0.14713 0.24780 0.01303 0.07339 47 1PY -0.22115 -0.01623 -0.22165 -0.05161 -0.07819 48 1PZ 0.22385 0.05494 0.19165 -0.01760 -0.04102 49 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 50 1D+1 -0.00694 -0.00166 -0.01653 -0.00018 -0.00072 51 1D-1 0.03850 0.01423 0.04613 0.00329 0.00693 52 1D+2 -0.01764 -0.01376 -0.01096 0.00042 0.02012 53 1D-2 0.04271 0.02791 0.04997 0.00846 0.00591 54 19 O 1S 0.15557 -0.02208 0.11523 0.02897 0.04481 55 1PX 0.18863 0.15490 0.36812 0.03620 0.13905 56 1PY 0.18128 -0.07423 0.10708 0.03686 0.07090 57 1PZ 0.18305 0.09336 0.19438 -0.02585 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02475 -0.02008 0.01442 0.01775 2 1PX -0.23392 -0.00005 0.00237 -0.17038 -0.02154 3 1PY 0.03496 -0.27163 -0.10102 -0.00926 0.15160 4 1PZ 0.11082 0.14517 -0.05721 -0.13797 0.06842 5 2 C 1S 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8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.339798 2 C 0.122755 3 C -0.345810 4 C -0.005655 5 H 0.166725 6 H 0.136606 7 C -0.021845 8 C 0.069572 9 H 0.167766 10 H 0.143176 11 C -0.358013 12 H 0.161016 13 H 0.158951 14 C -0.319879 15 H 0.156597 16 H 0.161127 17 O -0.610827 18 S 1.169953 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173073 2 C 0.265931 3 C -0.178045 4 C 0.130951 7 C -0.021845 8 C 0.069572 11 C -0.038047 14 C -0.002155 17 O -0.610827 18 S 1.169953 19 O -0.612417 APT charges: 1 1 C -0.749252 2 C 0.317527 3 C -0.604820 4 C 0.316039 5 H 0.217134 6 H 0.156108 7 C -0.021270 8 C 0.124532 9 H 0.180116 10 H 0.142617 11 C -0.441883 12 H 0.213618 13 H 0.158400 14 C -0.384224 15 H 0.211953 16 H 0.162700 17 O -0.518537 18 S 1.197320 19 O -0.678076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532118 2 C 0.460145 3 C -0.424704 4 C 0.472147 7 C -0.021270 8 C 0.124532 11 C -0.069865 14 C -0.009570 17 O -0.518537 18 S 1.197320 19 O -0.678076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0777 Z= 1.4842 Tot= 1.9349 N-N= 3.495552582035D+02 E-N=-6.274443093740D+02 KE=-3.453929974847D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927403 2 O -1.107199 -1.027385 3 O -1.071312 -0.931033 4 O -1.014351 -1.021957 5 O -0.990058 -1.003304 6 O -0.899025 -0.909159 7 O -0.848099 -0.862474 8 O -0.772123 -0.773503 9 O -0.748552 -0.638214 10 O -0.716584 -0.719271 11 O -0.633576 -0.629358 12 O -0.607322 -0.580559 13 O -0.601203 -0.604265 14 O -0.586708 -0.497775 15 O -0.546544 -0.405675 16 O -0.539331 -0.464967 17 O -0.525066 -0.511760 18 O -0.518667 -0.434575 19 O -0.510342 -0.528879 20 O -0.490992 -0.485146 21 O -0.471884 -0.380358 22 O -0.454005 -0.435135 23 O -0.443488 -0.394762 24 O -0.433309 -0.382281 25 O -0.426182 -0.355296 26 O -0.402675 -0.386105 27 O -0.369116 -0.361206 28 O -0.350109 -0.281335 29 O -0.307684 -0.336509 30 V -0.030767 -0.281990 31 V -0.015049 -0.177748 32 V 0.022351 -0.140881 33 V 0.028397 -0.244954 34 V 0.044693 -0.247383 35 V 0.084177 -0.212011 36 V 0.101585 -0.068018 37 V 0.133936 -0.221185 38 V 0.138735 -0.224531 39 V 0.152073 -0.239696 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212916 44 V 0.208030 -0.210115 45 V 0.209867 -0.233967 46 V 0.211691 -0.217184 47 V 0.214690 -0.225430 48 V 0.219739 -0.241869 49 V 0.222779 -0.243513 50 V 0.227005 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275044 -0.067952 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297710 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453929974847D+01 Exact polarizability: 93.854 11.210 130.080 19.076 6.223 92.208 Approx polarizability: 69.755 17.921 123.294 17.779 5.508 75.220 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8419 -1.4084 -1.0713 -0.0512 0.0582 0.4683 Low frequencies --- 1.8143 53.3881 97.6008 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9096430 14.0319805 46.6140421 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8419 53.3881 97.6008 Red. masses -- 9.3140 4.0846 6.4755 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8300 0.2384 1.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 4 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 5 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 6 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 7 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 8 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 9 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 10 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 13 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 14 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 15 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6826 181.2494 222.1869 Red. masses -- 6.8149 10.3128 5.5513 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2142 0.3192 14.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 4 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 5 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 6 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 7 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 8 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 9 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 10 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 11 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 13 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 14 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 19 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8149 296.5574 327.8701 Red. masses -- 4.6264 11.4265 3.0707 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9093 40.5984 16.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 3 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 4 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 5 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 6 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 7 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 8 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 10 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 12 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 13 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 334.9939 401.4589 427.4587 Red. masses -- 7.2769 2.5835 3.0201 Frc consts -- 0.4811 0.2453 0.3251 IR Inten -- 72.0663 0.0323 2.6801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 0.05 0.01 -0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 0.01 3 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 -0.05 0.00 0.10 4 6 -0.04 0.05 0.06 -0.08 0.06 0.12 0.06 0.00 -0.01 5 1 0.00 0.02 0.12 0.40 0.03 -0.05 0.10 0.02 -0.05 6 1 -0.19 0.05 0.16 -0.27 0.14 0.28 0.11 -0.02 -0.05 7 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 0.14 0.07 -0.18 8 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 0.17 0.04 -0.16 9 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 -0.17 0.00 0.19 10 1 0.01 -0.11 0.01 0.07 -0.12 0.03 -0.16 -0.08 0.08 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 -0.01 -0.05 0.04 12 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 -0.36 -0.24 0.39 13 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 0.17 0.05 -0.12 14 6 0.03 0.11 0.16 -0.06 0.13 -0.02 -0.06 -0.02 0.01 15 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 -0.38 -0.19 0.32 16 1 0.21 0.19 0.31 0.15 0.21 0.11 0.09 0.05 -0.14 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 -0.12 0.02 0.12 18 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3227 490.9796 550.0941 Red. masses -- 2.7441 3.6161 3.3714 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1855 3.2499 3.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 4 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 5 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 6 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 7 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 8 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 9 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 10 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 13 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8209 603.7374 720.9613 Red. masses -- 1.1845 1.4058 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4562 5.3293 5.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 4 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 5 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 6 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 7 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 8 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 9 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 10 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 13 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 14 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 15 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 16 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3141 823.6090 840.7428 Red. masses -- 1.4030 5.1095 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2708 0.7728 1.6242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 4 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 5 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 6 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 7 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 8 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 13 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1201 916.8118 947.1540 Red. masses -- 2.6351 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6296 2.7866 7.9035 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 2 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 4 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 5 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 6 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 7 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 8 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 9 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 10 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 11 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 12 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 13 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 14 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8983 980.5321 989.3867 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4813 2.6629 47.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 4 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 5 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 6 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 7 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 8 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 13 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 14 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5598 1039.6136 1138.6171 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0436 102.9283 7.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 5 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 6 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 7 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 8 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 9 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 10 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 13 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 14 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1831 1168.0650 1182.6660 Red. masses -- 1.4810 9.6140 1.0942 Frc consts -- 1.1463 7.7284 0.9017 IR Inten -- 31.9881 180.9396 7.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 3 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 4 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 5 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 6 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 7 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 8 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 9 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 10 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 12 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 13 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9466 1305.8644 1328.8552 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7654 19.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 2 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 0.04 3 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 4 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 5 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 6 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 7 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 8 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 9 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 10 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 13 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 14 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 15 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5220 1371.1286 1433.9710 Red. masses -- 1.3759 2.4255 4.2647 Frc consts -- 1.4654 2.6867 5.1667 IR Inten -- 4.7678 26.3517 10.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 4 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 5 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 6 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 7 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 8 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 9 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 11 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 13 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 14 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2172 1600.3787 1761.1656 Red. masses -- 9.7047 8.6315 9.9171 Frc consts -- 12.7149 13.0251 18.1232 IR Inten -- 233.3481 50.8494 3.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 3 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 4 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 5 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 6 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 7 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 8 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 9 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 10 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 13 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 14 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 15 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6394 2723.0426 2728.1418 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6730 37.0380 40.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 7 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 10 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 13 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 14 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1263 2743.3522 2753.0348 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1836 23.7545 127.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 4 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 5 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 6 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0411 2779.5126 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3763 220.5193 122.7502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 6 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 10 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 12 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 13 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 14 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 15 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.102491638.231281927.19905 X 0.99026 -0.11582 0.07724 Y 0.11430 0.99316 0.02379 Z -0.07947 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29548 1.10164 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37001 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.78 319.68 (Kelvin) 363.74 426.68 471.73 481.98 577.61 615.02 655.11 706.41 791.46 858.69 868.64 1037.30 1121.26 1184.99 1209.64 1231.76 1319.09 1362.74 1366.69 1410.77 1423.51 1479.87 1495.77 1638.21 1649.10 1680.58 1701.59 1789.76 1878.85 1911.92 1934.46 1972.75 2063.16 2145.53 2302.59 2533.92 2543.24 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115967D-43 -43.935666 -101.165609 Total V=0 0.276628D+17 16.441896 37.858864 Vib (Bot) 0.180439D-57 -57.743669 -132.959711 Vib (Bot) 1 0.387077D+01 0.587797 1.353453 Vib (Bot) 2 0.210369D+01 0.322982 0.743693 Vib (Bot) 3 0.138368D+01 0.141034 0.324743 Vib (Bot) 4 0.110767D+01 0.044409 0.102256 Vib (Bot) 5 0.889439D+00 -0.050884 -0.117164 Vib (Bot) 6 0.770960D+00 -0.112968 -0.260118 Vib (Bot) 7 0.642519D+00 -0.192114 -0.442360 Vib (Bot) 8 0.570624D+00 -0.243650 -0.561025 Vib (Bot) 9 0.556038D+00 -0.254895 -0.586918 Vib (Bot) 10 0.443497D+00 -0.353109 -0.813064 Vib (Bot) 11 0.408422D+00 -0.388891 -0.895454 Vib (Bot) 12 0.374996D+00 -0.425973 -0.980839 Vib (Bot) 13 0.337416D+00 -0.471835 -1.086440 Vib (Bot) 14 0.285257D+00 -0.544763 -1.254364 Vib (Bot) 15 0.251010D+00 -0.600310 -1.382264 Vib (Bot) 16 0.246375D+00 -0.608404 -1.400902 Vib (V=0) 0.430420D+03 2.633893 6.064762 Vib (V=0) 1 0.440293D+01 0.643741 1.482270 Vib (V=0) 2 0.266229D+01 0.425256 0.979188 Vib (V=0) 3 0.197124D+01 0.294740 0.678664 Vib (V=0) 4 0.171529D+01 0.234337 0.539581 Vib (V=0) 5 0.152034D+01 0.181942 0.418937 Vib (V=0) 6 0.141890D+01 0.151952 0.349883 Vib (V=0) 7 0.131414D+01 0.118643 0.273185 Vib (V=0) 8 0.125869D+01 0.099919 0.230072 Vib (V=0) 9 0.124778D+01 0.096139 0.221368 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042654 0.098214 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105741D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750739D+06 5.875489 13.528813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008645 -0.000002386 0.000003715 2 6 -0.000002649 0.000003134 -0.000003997 3 6 0.000001881 0.000007838 -0.000002533 4 6 -0.000000511 -0.000007496 -0.000002599 5 1 -0.000000364 -0.000000176 0.000000415 6 1 -0.000000970 0.000000011 0.000000557 7 6 -0.000000052 0.000001162 0.000000302 8 6 -0.000002859 0.000000179 0.000000654 9 1 -0.000000681 -0.000000075 0.000001285 10 1 -0.000001983 0.000000005 0.000000065 11 6 0.000001155 0.000000316 -0.000001122 12 1 -0.000000119 -0.000000005 0.000000085 13 1 0.000000105 0.000000088 -0.000000117 14 6 0.000000309 0.000000265 0.000000119 15 1 -0.000000011 -0.000000030 0.000000006 16 1 0.000000097 0.000000066 -0.000000140 17 8 -0.000006165 -0.000006358 -0.000003683 18 16 0.000005262 0.000003561 0.000005799 19 8 -0.000001088 -0.000000100 0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008645 RMS 0.000002813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009035 RMS 0.000002150 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36632 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81662 Eigenvectors required to have negative eigenvalues: R6 R18 D24 D20 R2 1 -0.76461 0.23252 -0.18913 0.18348 -0.16938 D21 R1 R7 D1 D25 1 0.16462 0.16225 0.15559 -0.15017 -0.14113 Angle between quadratic step and forces= 75.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62418 0.00000 0.00000 0.00006 0.00006 3.62425 R7 2.62152 0.00001 0.00000 0.00001 0.00001 2.62153 R8 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R9 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08645 0.00000 0.00000 0.00002 0.00002 2.08647 A5 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A6 1.67345 -0.00001 0.00000 -0.00005 -0.00005 1.67340 A7 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04579 A8 1.63236 0.00000 0.00000 0.00000 0.00000 1.63235 A9 1.66837 0.00000 0.00000 0.00004 0.00004 1.66841 A10 2.08796 0.00000 0.00000 0.00002 0.00002 2.08798 A11 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A12 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A13 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A16 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09584 -0.00001 0.00000 -0.00001 -0.00001 2.09583 A29 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 D1 -0.53191 0.00000 0.00000 0.00009 0.00009 -0.53181 D2 2.91650 0.00000 0.00000 0.00007 0.00007 2.91657 D3 1.16873 0.00000 0.00000 0.00006 0.00006 1.16880 D4 2.77173 0.00000 0.00000 0.00004 0.00004 2.77177 D5 -0.06305 0.00000 0.00000 0.00002 0.00002 -0.06303 D6 -1.81082 0.00000 0.00000 0.00001 0.00001 -1.81080 D7 0.02239 0.00000 0.00000 -0.00006 -0.00006 0.02233 D8 -2.99123 0.00000 0.00000 -0.00008 -0.00008 -2.99131 D9 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D10 -0.01077 0.00000 0.00000 -0.00003 -0.00003 -0.01080 D11 0.51198 0.00000 0.00000 -0.00003 -0.00003 0.51195 D12 -2.61744 0.00000 0.00000 -0.00004 -0.00004 -2.61748 D13 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D14 0.22867 0.00000 0.00000 -0.00002 -0.00002 0.22865 D15 -1.21237 0.00000 0.00000 0.00003 0.00003 -1.21234 D16 1.94140 0.00000 0.00000 0.00002 0.00002 1.94142 D17 -1.12039 0.00000 0.00000 0.00002 0.00002 -1.12037 D18 0.97747 0.00000 0.00000 0.00003 0.00003 0.97750 D19 3.03353 0.00000 0.00000 0.00002 0.00002 3.03355 D20 0.49160 0.00000 0.00000 -0.00004 -0.00004 0.49156 D21 -2.77943 0.00000 0.00000 -0.00002 -0.00002 -2.77944 D22 -3.04092 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D23 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D24 -0.47635 0.00000 0.00000 0.00010 0.00010 -0.47625 D25 2.64948 0.00000 0.00000 0.00015 0.00015 2.64963 D26 3.04026 0.00000 0.00000 0.00009 0.00009 3.04035 D27 -0.11709 0.00000 0.00000 0.00014 0.00014 -0.11695 D28 -0.01288 0.00000 0.00000 -0.00006 -0.00006 -0.01294 D29 -3.13837 0.00000 0.00000 -0.00012 -0.00012 -3.13848 D30 3.11607 0.00000 0.00000 -0.00005 -0.00005 3.11602 D31 -0.00942 0.00000 0.00000 -0.00010 -0.00010 -0.00952 D32 -0.02153 0.00000 0.00000 0.00001 0.00001 -0.02153 D33 3.12217 0.00000 0.00000 0.00001 0.00001 3.12218 D34 3.13337 0.00000 0.00000 -0.00001 -0.00001 3.13336 D35 -0.00611 0.00000 0.00000 -0.00001 -0.00001 -0.00612 D36 0.01989 0.00000 0.00000 -0.00003 -0.00003 0.01985 D37 -3.13205 0.00000 0.00000 -0.00003 -0.00003 -3.13208 D38 -3.13877 0.00000 0.00000 0.00002 0.00002 -3.13875 D39 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D40 -1.84496 0.00000 0.00000 0.00001 0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.679470D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,8) 1.487 -DE/DX = 0.0 ! ! R12 R(7,14) 1.34 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.08 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.961 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.5446 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.9712 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8816 -DE/DX = 0.0 ! ! A7 A(7,2,10) 117.2161 -DE/DX = 0.0 ! ! A8 A(7,2,17) 93.5272 -DE/DX = 0.0 ! ! A9 A(10,2,17) 95.5906 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6312 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.4436 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.2528 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.7077 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3792 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.5007 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.1682 -DE/DX = 0.0 ! ! A17 A(2,7,14) 120.7079 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.12 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2466 -DE/DX = 0.0 ! ! A20 A(3,8,11) 121.4022 -DE/DX = 0.0 ! ! A21 A(7,8,11) 123.3447 -DE/DX = 0.0 ! ! A22 A(8,11,12) 123.2968 -DE/DX = 0.0 ! ! A23 A(8,11,13) 123.6917 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0092 -DE/DX = 0.0 ! ! A25 A(7,14,15) 123.5075 -DE/DX = 0.0 ! ! A26 A(7,14,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0828 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6968 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -30.476 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.1032 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.9635 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8084 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -3.6124 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -103.7521 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 1.2827 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -171.3849 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 172.0505 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.6171 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 29.3341 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -149.9683 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -167.5958 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) 13.1018 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -69.4637 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 111.2339 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -64.1938 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 56.005 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) 173.8084 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 28.1666 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -159.2495 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -174.2321 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -1.6482 -DE/DX = 0.0 ! ! D24 D(4,3,8,7) -27.2931 -DE/DX = 0.0 ! ! D25 D(4,3,8,11) 151.8039 -DE/DX = 0.0 ! ! D26 D(9,3,8,7) 174.1943 -DE/DX = 0.0 ! ! D27 D(9,3,8,11) -6.7087 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) -0.7378 -DE/DX = 0.0 ! ! D29 D(2,7,8,11) -179.8151 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 178.5377 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) -0.5396 -DE/DX = 0.0 ! ! D32 D(2,7,14,15) -1.2338 -DE/DX = 0.0 ! ! D33 D(2,7,14,16) 178.8871 -DE/DX = 0.0 ! ! D34 D(8,7,14,15) 179.5288 -DE/DX = 0.0 ! ! D35 D(8,7,14,16) -0.3502 -DE/DX = 0.0 ! ! D36 D(3,8,11,12) 1.1394 -DE/DX = 0.0 ! ! D37 D(3,8,11,13) -179.4531 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) -179.8383 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -0.4309 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -105.7083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.516788196,-2.0374842162,0.5546530257|C,-0 .9805211809,-1.334374694,-0.5547029794|C,0.2684881054,0.064813023,1.45 74297426|C,0.1339014718,-1.3110449774,1.5729981437|H,-0.5167350336,-3. 1218433014,0.5678380245|H,0.6296447089,-1.8496790372,2.3811651321|C,-1 .4149535069,0.0797997538,-0.3978582731|C,-0.7307116457,0.8351615853,0. 6848876942|H,0.8498564671,0.6265045021,2.1892605173|H,-1.2997557002,-1 .8574865052,-1.4581857627|C,-0.9978134668,2.1181069376,0.9712443535|H, -0.4985498711,2.6667590924,1.7562238092|H,-1.7247833276,2.7119467982,0 .4379448576|C,-2.3684545883,0.594190184,-1.1863959433|H,-2.8541748911, 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') 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 Feb 07 14:01:08 2018.