Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8816. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\cheletropicguess TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ cheletropic guess TS PM6 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.84027 0.7253 0.45707 C 1.79694 1.41515 -0.05853 C 0.65137 0.73351 -0.65565 C 0.65135 -0.7331 -0.65606 C 1.79683 -1.41511 -0.05916 C 2.84019 -0.72558 0.45679 H 3.70375 1.23072 0.88854 H 1.7799 2.50501 -0.06036 H 1.7797 -2.50497 -0.06141 H 3.70358 -1.23128 0.88812 C -0.4753 -1.41808 -1.01717 H -0.5857 -2.47626 -0.80874 H -1.19424 -1.07813 -1.75625 C -0.47521 1.41879 -1.01616 H -0.58546 2.47687 -0.80712 H -1.19438 1.07947 -1.75529 S -1.80986 -0.0001 0.38578 O -1.40703 -0.001 1.75019 O -3.11897 0.00036 -0.17603 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4509 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4666 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.367 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3671 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.4758 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4756 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4226 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4246 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6502 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7048 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5119 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5029 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9792 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8265 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.3461 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0798 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8257 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0755 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3515 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5122 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9801 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5018 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6502 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6449 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.7044 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 121.479 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 124.6577 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 90.4482 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6583 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 114.0578 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.4799 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.665 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 90.4513 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6498 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 114.0673 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 72.4582 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.2834 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.754 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 106.2994 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 67.2788 calculate D2E/DX2 analytically ! ! A34 A(13,17,16) 51.6675 calculate D2E/DX2 analytically ! ! A35 A(13,17,18) 139.3853 calculate D2E/DX2 analytically ! ! A36 A(13,17,19) 83.5369 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.7745 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 106.2887 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.4074 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 83.5261 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.6755 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6458 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9844 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0047 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7524 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7612 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0041 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.2285 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 171.3281 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6469 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -9.5473 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0075 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.2399 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -170.2225 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0098 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -4.4386 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 157.257 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) -123.3219 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 165.4409 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -32.8635 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) 46.5577 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2377 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6354 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.3387 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.5344 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -165.4387 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 32.8631 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -46.5697 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 4.4426 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -157.2555 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.3116 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2661 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.9868 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6465 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1006 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) 51.1677 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) 77.9909 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) -57.6658 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) 153.5271 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,14) 176.2933 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,16) -156.8835 calculate D2E/DX2 analytically ! ! D43 D(12,11,17,18) 67.4598 calculate D2E/DX2 analytically ! ! D44 D(12,11,17,19) -81.3473 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) -51.1645 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,13) -77.9859 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) 57.6425 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) -153.5382 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -176.296 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,13) 156.8826 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) -67.489 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) 81.3303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840270 0.725301 0.457067 2 6 0 1.796938 1.415150 -0.058528 3 6 0 0.651372 0.733511 -0.655650 4 6 0 0.651345 -0.733100 -0.656060 5 6 0 1.796832 -1.415105 -0.059157 6 6 0 2.840188 -0.725581 0.456786 7 1 0 3.703750 1.230724 0.888537 8 1 0 1.779904 2.505014 -0.060359 9 1 0 1.779699 -2.504970 -0.061412 10 1 0 3.703577 -1.231275 0.888120 11 6 0 -0.475295 -1.418080 -1.017175 12 1 0 -0.585695 -2.476257 -0.808738 13 1 0 -1.194242 -1.078131 -1.756253 14 6 0 -0.475207 1.418794 -1.016157 15 1 0 -0.585458 2.476873 -0.807123 16 1 0 -1.194383 1.079473 -1.755285 17 16 0 -1.809864 -0.000103 0.385778 18 8 0 -1.407032 -0.000999 1.750192 19 8 0 -3.118966 0.000356 -0.176027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352875 0.000000 3 C 2.455500 1.460653 0.000000 4 C 2.856112 2.506872 1.466611 0.000000 5 C 2.436511 2.830255 2.506877 1.460673 0.000000 6 C 1.450882 2.436524 2.856113 2.455507 1.352861 7 H 1.089595 2.137025 3.456696 3.944561 3.396303 8 H 2.135295 1.089999 2.183158 3.480501 3.920156 9 H 3.439227 3.920159 3.480517 2.183189 1.090002 10 H 2.181581 3.396319 3.944561 3.456702 2.137008 11 C 4.214314 3.756227 2.455488 1.367084 2.465840 12 H 4.856899 4.624154 3.443310 2.142936 2.713734 13 H 4.942513 4.248044 2.810634 2.176158 3.455461 14 C 3.693739 2.465707 1.367025 2.455491 3.756194 15 H 4.049913 2.713570 2.142896 3.443316 4.624095 16 H 4.615015 3.455382 2.176166 2.810770 4.248192 17 S 4.706914 3.899919 2.771361 2.771328 3.899802 18 O 4.498806 3.942381 3.250324 3.250067 3.941850 19 O 6.036460 5.116792 3.870788 3.870870 5.116860 6 7 8 9 10 6 C 0.000000 7 H 2.181577 0.000000 8 H 3.439242 2.495076 0.000000 9 H 2.135273 4.308107 5.009984 0.000000 10 H 1.089594 2.461999 4.308130 2.495038 0.000000 11 C 3.693852 5.302105 4.625158 2.679517 4.596522 12 H 4.050073 5.917921 5.564997 2.480808 4.777778 13 H 4.615025 6.026280 4.955858 3.708461 5.568195 14 C 4.214232 4.596402 2.679356 4.625155 5.302016 15 H 4.856771 4.777599 2.480602 5.564963 5.917773 16 H 4.942595 5.568158 3.708278 4.956067 6.026372 17 S 4.706840 5.671652 4.400123 4.399920 5.671522 18 O 4.498533 5.327259 4.440130 4.439261 5.326826 19 O 6.036469 7.014026 5.503237 5.503337 7.014016 11 12 13 14 15 11 C 0.000000 12 H 1.084146 0.000000 13 H 1.085673 1.795235 0.000000 14 C 2.836874 3.902134 2.701738 0.000000 15 H 3.902168 4.953130 3.729547 1.084150 0.000000 16 H 2.701789 3.729567 2.157604 1.085662 1.795140 17 S 2.400002 3.009451 2.475769 2.400000 3.009584 18 O 3.245701 3.653713 3.674323 3.246043 3.654407 19 O 3.115845 3.598805 2.713819 3.115645 3.598622 16 17 18 19 16 H 0.000000 17 S 2.475571 0.000000 18 O 3.674372 1.422638 0.000000 19 O 2.713405 1.424561 2.577021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840270 0.725301 0.457067 2 6 0 1.796938 1.415150 -0.058528 3 6 0 0.651372 0.733511 -0.655650 4 6 0 0.651345 -0.733100 -0.656060 5 6 0 1.796832 -1.415105 -0.059157 6 6 0 2.840188 -0.725581 0.456786 7 1 0 3.703750 1.230724 0.888537 8 1 0 1.779904 2.505014 -0.060359 9 1 0 1.779699 -2.504970 -0.061412 10 1 0 3.703577 -1.231275 0.888120 11 6 0 -0.475295 -1.418080 -1.017175 12 1 0 -0.585695 -2.476257 -0.808738 13 1 0 -1.194242 -1.078131 -1.756253 14 6 0 -0.475207 1.418794 -1.016157 15 1 0 -0.585458 2.476873 -0.807123 16 1 0 -1.194383 1.079473 -1.755285 17 16 0 -1.809864 -0.000103 0.385778 18 8 0 -1.407032 -0.000999 1.750192 19 8 0 -3.118966 0.000356 -0.176027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773745 0.7023962 0.6576011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5482147759 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) = 0.368415019938E-02 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 1.0001 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=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17803 -1.10891 -1.09290 -1.03208 -0.99869 Alpha occ. eigenvalues -- -0.91163 -0.85773 -0.78177 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62057 -0.60247 -0.55281 -0.55242 Alpha occ. eigenvalues -- -0.54177 -0.53769 -0.53234 -0.52074 -0.51075 Alpha occ. eigenvalues -- -0.48241 -0.46648 -0.44275 -0.43364 -0.43049 Alpha occ. eigenvalues -- -0.41483 -0.40132 -0.33006 -0.32981 Alpha virt. eigenvalues -- -0.05277 -0.01506 0.01754 0.02748 0.04348 Alpha virt. eigenvalues -- 0.08167 0.10360 0.12930 0.13323 0.14641 Alpha virt. eigenvalues -- 0.15855 0.17092 0.17721 0.18394 0.19704 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20416 0.20837 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22089 0.29287 0.29742 Alpha virt. eigenvalues -- 0.30417 0.30738 0.34128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173471 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943830 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124338 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849626 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405867 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834291 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.823710 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834292 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823704 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.708653 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631876 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 S 0.000000 18 O 0.000000 19 O 6.660824 Mulliken charges: 1 1 C -0.124338 2 C -0.173471 3 C 0.056142 4 C 0.056170 5 C -0.173462 6 C -0.124338 7 H 0.150372 8 H 0.155812 9 H 0.155816 10 H 0.150374 11 C -0.405867 12 H 0.165709 13 H 0.176290 14 C -0.405860 15 H 0.165708 16 H 0.176296 17 S 1.291347 18 O -0.631876 19 O -0.660824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026033 2 C -0.017658 3 C 0.056142 4 C 0.056170 5 C -0.017646 6 C 0.026036 11 C -0.063868 14 C -0.063855 17 S 1.291347 18 O -0.631876 19 O -0.660824 APT charges: 1 1 C -0.124338 2 C -0.173471 3 C 0.056142 4 C 0.056170 5 C -0.173462 6 C -0.124338 7 H 0.150372 8 H 0.155812 9 H 0.155816 10 H 0.150374 11 C -0.405867 12 H 0.165709 13 H 0.176290 14 C -0.405860 15 H 0.165708 16 H 0.176296 17 S 1.291347 18 O -0.631876 19 O -0.660824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026033 2 C -0.017658 3 C 0.056142 4 C 0.056170 5 C -0.017646 6 C 0.026036 11 C -0.063868 14 C -0.063855 17 S 1.291347 18 O -0.631876 19 O -0.660824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2658 Y= 0.0012 Z= -1.9196 Tot= 3.7882 N-N= 3.375482147759D+02 E-N=-6.032048845891D+02 KE=-3.433737442106D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.925 -0.016 80.326 30.983 -0.004 56.430 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 -0.000010662 -0.000008632 -0.000001490 2 6 0.000014898 0.000003009 0.000006540 3 6 0.000027877 -0.000090952 0.000010047 4 6 -0.000011161 0.000058021 -0.000006545 5 6 -0.000021164 -0.000010184 -0.000007105 6 6 0.000000363 0.000019665 0.000001112 7 1 -0.000005632 0.000004728 -0.000005742 8 1 0.000010214 -0.000004321 0.000009965 9 1 0.000006671 0.000005921 0.000007221 10 1 -0.000004045 -0.000004069 -0.000005824 11 6 0.002656443 -0.002849049 -0.002788790 12 1 0.000024039 -0.000003927 -0.000009323 13 1 0.000006163 0.000010665 0.000002356 14 6 0.002602140 0.002886485 -0.002812021 15 1 0.000024777 0.000006618 -0.000004056 16 1 0.000005484 -0.000017606 -0.000006745 17 16 -0.005276718 -0.000008504 0.005610797 18 8 -0.000002723 0.000002860 0.000016087 19 8 -0.000046964 -0.000000726 -0.000016484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610797 RMS 0.001359216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003496971 RMS 0.000539890 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02421 0.00523 0.00595 0.00696 0.00823 Eigenvalues --- 0.00864 0.01058 0.01397 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02022 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03576 0.04286 0.06527 0.07905 0.10220 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11465 Eigenvalues --- 0.14752 0.14852 0.15953 0.22828 0.23460 Eigenvalues --- 0.25899 0.26182 0.26980 0.27101 0.27502 Eigenvalues --- 0.27975 0.30254 0.36632 0.38662 0.42333 Eigenvalues --- 0.49921 0.52535 0.57245 0.61343 0.64366 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R15 R19 D28 D21 D18 1 0.51767 0.51767 -0.30377 0.30376 0.24363 D31 R16 R20 A29 A41 1 -0.24362 0.12666 0.12660 -0.10408 0.08357 RFO step: Lambda0=9.791541976D-04 Lambda=-2.32554135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072534 RMS(Int)= 0.00052727 Iteration 2 RMS(Cart)= 0.00046439 RMS(Int)= 0.00017411 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55656 0.00000 0.00000 0.00403 0.00406 2.56062 R2 2.74177 0.00003 0.00000 -0.00571 -0.00565 2.73612 R3 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05893 R4 2.76023 -0.00001 0.00000 -0.00676 -0.00679 2.75344 R5 2.05980 0.00000 0.00000 -0.00022 -0.00022 2.05958 R6 2.77149 0.00057 0.00000 -0.01400 -0.01418 2.75731 R7 2.58330 0.00038 0.00000 0.01467 0.01461 2.59791 R8 2.76027 -0.00003 0.00000 -0.00680 -0.00683 2.75344 R9 2.58341 0.00032 0.00000 0.01456 0.01450 2.59791 R10 2.55654 0.00002 0.00000 0.00405 0.00408 2.56062 R11 2.05981 -0.00001 0.00000 -0.00023 -0.00023 2.05958 R12 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05892 R13 2.04874 0.00000 0.00000 -0.00005 -0.00005 2.04869 R14 2.05163 -0.00006 0.00000 0.00043 0.00058 2.05220 R15 4.53535 0.00350 0.00000 -0.07770 -0.07784 4.45751 R16 4.67853 0.00090 0.00000 0.00006 0.00020 4.67873 R17 2.04875 0.00000 0.00000 -0.00005 -0.00005 2.04869 R18 2.05160 -0.00006 0.00000 0.00045 0.00060 2.05220 R19 4.53534 0.00350 0.00000 -0.07774 -0.07788 4.45746 R20 4.67815 0.00091 0.00000 0.00047 0.00061 4.67876 R21 2.68840 0.00001 0.00000 0.00342 0.00342 2.69182 R22 2.69203 0.00005 0.00000 0.00299 0.00299 2.69502 A1 2.10574 0.00006 0.00000 -0.00103 -0.00102 2.10472 A2 2.12415 -0.00004 0.00000 -0.00149 -0.00149 2.12266 A3 2.05328 -0.00002 0.00000 0.00251 0.00251 2.05579 A4 2.12078 -0.00001 0.00000 -0.00196 -0.00205 2.11873 A5 2.12063 -0.00001 0.00000 -0.00113 -0.00108 2.11954 A6 2.04167 0.00002 0.00000 0.00305 0.00310 2.04477 A7 2.05646 -0.00005 0.00000 0.00290 0.00298 2.05944 A8 2.11789 0.00001 0.00000 0.00103 0.00136 2.11925 A9 2.09579 0.00007 0.00000 -0.00598 -0.00646 2.08933 A10 2.05645 -0.00005 0.00000 0.00292 0.00299 2.05944 A11 2.09571 0.00010 0.00000 -0.00591 -0.00639 2.08932 A12 2.11798 -0.00002 0.00000 0.00093 0.00127 2.11925 A13 2.12079 -0.00001 0.00000 -0.00196 -0.00205 2.11873 A14 2.04169 0.00001 0.00000 0.00304 0.00308 2.04477 A15 2.12061 -0.00001 0.00000 -0.00111 -0.00106 2.11954 A16 2.10574 0.00006 0.00000 -0.00103 -0.00102 2.10472 A17 2.05329 -0.00002 0.00000 0.00251 0.00250 2.05579 A18 2.12414 -0.00004 0.00000 -0.00148 -0.00148 2.12266 A19 2.12021 0.00009 0.00000 -0.00582 -0.00582 2.11439 A20 2.17569 0.00008 0.00000 -0.00842 -0.00909 2.16659 A21 1.57862 0.00064 0.00000 0.01970 0.01991 1.59852 A22 1.94880 0.00000 0.00000 0.00171 0.00132 1.95012 A23 1.99068 -0.00017 0.00000 -0.01617 -0.01627 1.97442 A24 2.12022 0.00009 0.00000 -0.00584 -0.00584 2.11439 A25 2.17581 0.00007 0.00000 -0.00855 -0.00922 2.16659 A26 1.57867 0.00063 0.00000 0.01965 0.01985 1.59852 A27 1.94866 0.00001 0.00000 0.00185 0.00146 1.95012 A28 1.99085 -0.00017 0.00000 -0.01637 -0.01647 1.97438 A29 1.26463 -0.00077 0.00000 0.01802 0.01772 1.28235 A30 1.17432 -0.00043 0.00000 0.01569 0.01582 1.19014 A31 1.98538 0.00005 0.00000 -0.00494 -0.00483 1.98055 A32 1.85527 0.00020 0.00000 0.01906 0.01886 1.87413 A33 1.17424 -0.00043 0.00000 0.01578 0.01591 1.19014 A34 0.90177 -0.00007 0.00000 0.01311 0.01374 0.91551 A35 2.43273 -0.00016 0.00000 -0.00220 -0.00239 2.43035 A36 1.45799 0.00025 0.00000 0.02012 0.02009 1.47808 A37 1.98574 0.00004 0.00000 -0.00538 -0.00528 1.98046 A38 1.85509 0.00019 0.00000 0.01926 0.01906 1.87415 A39 2.43312 -0.00016 0.00000 -0.00266 -0.00286 2.43026 A40 1.45780 0.00025 0.00000 0.02032 0.02029 1.47809 A41 2.26327 -0.00004 0.00000 -0.02382 -0.02384 2.23942 D1 -0.02215 0.00006 0.00000 -0.00440 -0.00440 -0.02655 D2 3.13541 0.00006 0.00000 -0.00199 -0.00199 3.13342 D3 3.12387 0.00002 0.00000 -0.00370 -0.00370 3.12017 D4 -0.00176 0.00002 0.00000 -0.00129 -0.00130 -0.00305 D5 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D6 -3.13727 -0.00004 0.00000 0.00060 0.00060 -3.13667 D7 3.13743 0.00004 0.00000 -0.00077 -0.00077 3.13665 D8 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D9 0.02144 -0.00006 0.00000 0.00445 0.00446 0.02590 D10 2.99024 0.00014 0.00000 -0.00960 -0.00961 2.98063 D11 -3.13543 -0.00006 0.00000 0.00211 0.00212 -3.13331 D12 -0.16663 0.00014 0.00000 -0.01194 -0.01195 -0.17858 D13 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D14 2.97125 0.00019 0.00000 -0.01336 -0.01324 2.95801 D15 -2.97094 -0.00019 0.00000 0.01300 0.01288 -2.95807 D16 0.00017 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D17 -0.07747 0.00001 0.00000 -0.01869 -0.01871 -0.09617 D18 2.74465 0.00070 0.00000 -0.06908 -0.06892 2.67574 D19 -2.15237 -0.00025 0.00000 -0.01048 -0.01047 -2.16284 D20 2.88749 0.00020 0.00000 -0.03217 -0.03208 2.85541 D21 -0.57358 0.00089 0.00000 -0.08256 -0.08229 -0.65586 D22 0.81258 -0.00006 0.00000 -0.02396 -0.02384 0.78875 D23 -0.02160 0.00006 0.00000 -0.00425 -0.00426 -0.02586 D24 3.13523 0.00006 0.00000 -0.00188 -0.00188 3.13335 D25 -2.99042 -0.00014 0.00000 0.00983 0.00984 -2.98059 D26 0.16641 -0.00014 0.00000 0.01220 0.01222 0.17862 D27 -2.88745 -0.00020 0.00000 0.03214 0.03204 -2.85541 D28 0.57357 -0.00089 0.00000 0.08257 0.08229 0.65586 D29 -0.81279 0.00006 0.00000 0.02421 0.02409 -0.78870 D30 0.07754 -0.00001 0.00000 0.01862 0.01864 0.09618 D31 -2.74463 -0.00070 0.00000 0.06905 0.06889 -2.67574 D32 2.15219 0.00025 0.00000 0.01070 0.01069 2.16288 D33 0.02210 -0.00006 0.00000 0.00445 0.00445 0.02655 D34 -3.12391 -0.00002 0.00000 0.00374 0.00374 -3.12017 D35 -3.13542 -0.00006 0.00000 0.00200 0.00200 -3.13342 D36 0.00176 -0.00002 0.00000 0.00129 0.00129 0.00305 D37 0.89304 -0.00048 0.00000 -0.01588 -0.01592 0.87712 D38 1.36120 -0.00051 0.00000 -0.01631 -0.01647 1.34473 D39 -1.00646 -0.00025 0.00000 -0.01727 -0.01726 -1.02372 D40 2.67955 -0.00050 0.00000 0.00400 0.00417 2.68372 D41 3.07690 -0.00009 0.00000 -0.01690 -0.01703 3.05987 D42 -2.73813 -0.00012 0.00000 -0.01733 -0.01758 -2.75571 D43 1.17740 0.00015 0.00000 -0.01829 -0.01837 1.15903 D44 -1.41978 -0.00011 0.00000 0.00298 0.00306 -1.41671 D45 -0.89299 0.00049 0.00000 0.01582 0.01586 -0.87713 D46 -1.36111 0.00052 0.00000 0.01622 0.01637 -1.34474 D47 1.00605 0.00025 0.00000 0.01778 0.01777 1.02382 D48 -2.67975 0.00050 0.00000 -0.00379 -0.00397 -2.68371 D49 -3.07695 0.00009 0.00000 0.01695 0.01708 -3.05987 D50 2.73812 0.00012 0.00000 0.01735 0.01760 2.75571 D51 -1.17791 -0.00015 0.00000 0.01891 0.01899 -1.15892 D52 1.41948 0.00011 0.00000 -0.00266 -0.00275 1.41674 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.096929 0.001800 NO RMS Displacement 0.020736 0.001200 NO Predicted change in Energy= 3.910855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849320 0.723774 0.448971 2 6 0 1.799423 1.413539 -0.058991 3 6 0 0.656162 0.729757 -0.649257 4 6 0 0.656137 -0.729349 -0.649707 5 6 0 1.799389 -1.413535 -0.059893 6 6 0 2.849305 -0.724120 0.448504 7 1 0 3.714842 1.231577 0.873350 8 1 0 1.781565 2.503274 -0.058843 9 1 0 1.781510 -2.503270 -0.060450 10 1 0 3.714820 -1.232214 0.872548 11 6 0 -0.487074 -1.410552 -0.994650 12 1 0 -0.606632 -2.461627 -0.757445 13 1 0 -1.173593 -1.093597 -1.774123 14 6 0 -0.487012 1.411217 -0.993811 15 1 0 -0.606536 2.462151 -0.755962 16 1 0 -1.173523 1.094771 -1.773500 17 16 0 -1.812886 -0.000019 0.353166 18 8 0 -1.428480 -0.000340 1.724766 19 8 0 -3.129006 0.000161 -0.196117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355023 0.000000 3 C 2.452771 1.457058 0.000000 4 C 2.851090 2.499603 1.459106 0.000000 5 C 2.435033 2.827074 2.499604 1.457058 0.000000 6 C 1.447893 2.435034 2.851090 2.452771 1.355022 7 H 1.089536 2.138036 3.453358 3.939620 3.396545 8 H 2.136492 1.089882 2.181854 3.473552 3.916850 9 H 3.437083 3.916850 3.473552 2.181853 1.089881 10 H 2.180458 3.396545 3.939621 3.453357 2.138036 11 C 4.215556 3.752201 2.450960 1.374756 2.470160 12 H 4.852404 4.614526 3.433844 2.146388 2.715513 13 H 4.942552 4.250440 2.817436 2.178279 3.446675 14 C 3.699367 2.470158 1.374755 2.450963 3.752207 15 H 4.051760 2.715510 2.146388 3.433847 4.614535 16 H 4.610888 3.446674 2.178280 2.817442 4.250442 17 S 4.719027 3.900871 2.762901 2.762924 3.900920 18 O 4.522341 3.949709 3.242647 3.242716 3.949844 19 O 6.056413 5.128923 3.881384 3.881396 5.128954 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437083 2.494746 0.000000 9 H 2.136492 4.307997 5.006544 0.000000 10 H 1.089536 2.463791 4.307997 2.494746 0.000000 11 C 3.699366 5.303429 4.619577 2.685746 4.601537 12 H 4.051759 5.913915 5.553537 2.488123 4.779465 13 H 4.610889 6.025973 4.961112 3.695468 5.560636 14 C 4.215561 4.601537 2.685740 4.619585 5.303435 15 H 4.852411 4.779464 2.488110 5.553548 5.913924 16 H 4.942551 5.560633 3.695467 4.961114 6.025971 17 S 4.719050 5.687108 4.399580 4.399661 5.687143 18 O 4.522405 5.356891 4.444517 4.444737 5.356988 19 O 6.056428 7.035510 5.513450 5.513504 7.035534 11 12 13 14 15 11 C 0.000000 12 H 1.084122 0.000000 13 H 1.085978 1.796270 0.000000 14 C 2.821769 3.881894 2.711895 0.000000 15 H 3.881890 4.923778 3.741865 1.084122 0.000000 16 H 2.711911 3.741885 2.188368 1.085979 1.796270 17 S 2.358811 2.957705 2.475877 2.358786 2.957655 18 O 3.204710 3.590925 3.674562 3.204608 3.590747 19 O 3.099608 3.569014 2.740447 3.099600 3.568988 16 17 18 19 16 H 0.000000 17 S 2.475895 0.000000 18 O 3.674525 1.424450 0.000000 19 O 2.740478 1.426143 2.565459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853538 0.723998 0.444543 2 6 0 1.801655 1.413538 -0.059604 3 6 0 0.656137 0.729495 -0.645176 4 6 0 0.656162 -0.729610 -0.645078 5 6 0 1.801716 -1.413537 -0.059444 6 6 0 2.853572 -0.723895 0.444619 7 1 0 3.720681 1.231990 0.865372 8 1 0 1.783759 2.503272 -0.059796 9 1 0 1.783873 -2.503272 -0.059522 10 1 0 3.720742 -1.231801 0.865495 11 6 0 -0.488354 -1.410981 -0.985330 12 1 0 -0.606955 -2.461972 -0.747268 13 1 0 -1.177902 -1.094342 -1.762254 14 6 0 -0.488388 1.410788 -0.985550 15 1 0 -0.607025 2.461807 -0.747634 16 1 0 -1.177906 1.094026 -1.762452 17 16 0 -1.808979 0.000013 0.367087 18 8 0 -1.419258 0.000221 1.737187 19 8 0 -3.127219 -0.000057 -0.177089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118123 0.7016873 0.6547814 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8189069449 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropicguess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000105 -0.000012 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398201791432E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0001 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 0.000234998 -0.000497973 0.000098145 2 6 -0.000433357 -0.000013757 -0.000372689 3 6 0.001265161 -0.000970330 0.000539466 4 6 0.001263168 0.000969836 0.000540243 5 6 -0.000433579 0.000013778 -0.000372154 6 6 0.000235175 0.000497924 0.000098408 7 1 -0.000012275 -0.000006830 0.000007543 8 1 -0.000005263 -0.000008762 0.000007510 9 1 -0.000005343 0.000008780 0.000007581 10 1 -0.000012267 0.000006821 0.000007535 11 6 -0.001843224 -0.000106041 0.000495552 12 1 0.000047683 -0.000036554 -0.000038611 13 1 0.000161165 -0.000061566 -0.000253869 14 6 -0.001845613 0.000106145 0.000495982 15 1 0.000047962 0.000036842 -0.000038965 16 1 0.000161471 0.000061377 -0.000253536 17 16 0.001110608 0.000001554 -0.000838471 18 8 -0.000083438 -0.000000988 -0.000149671 19 8 0.000146969 -0.000000256 0.000020001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845613 RMS 0.000537141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185080 RMS 0.000222114 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03319 0.00523 0.00595 0.00699 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01594 0.01608 Eigenvalues --- 0.01733 0.01967 0.02038 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03509 Eigenvalues --- 0.03595 0.04327 0.06521 0.07894 0.10206 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11461 Eigenvalues --- 0.14752 0.14851 0.15949 0.22821 0.23452 Eigenvalues --- 0.25897 0.26181 0.26974 0.27099 0.27501 Eigenvalues --- 0.27975 0.30242 0.36524 0.38661 0.42331 Eigenvalues --- 0.49921 0.52531 0.57242 0.61220 0.64365 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R15 R19 D28 D21 D31 1 -0.52244 -0.52243 0.29989 -0.29987 0.24695 D18 R16 R20 A29 R9 1 -0.24694 -0.11461 -0.11450 0.10695 0.08544 RFO step: Lambda0=6.720515440D-05 Lambda=-1.95218757D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406780 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00025 0.00000 -0.00028 -0.00027 2.56035 R2 2.73612 -0.00042 0.00000 0.00023 0.00023 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75344 -0.00032 0.00000 0.00059 0.00058 2.75403 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75731 -0.00059 0.00000 0.00169 0.00168 2.75899 R7 2.59791 0.00119 0.00000 -0.00114 -0.00115 2.59677 R8 2.75344 -0.00032 0.00000 0.00059 0.00059 2.75403 R9 2.59791 0.00118 0.00000 -0.00114 -0.00114 2.59677 R10 2.56062 0.00025 0.00000 -0.00028 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R14 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R15 4.45751 -0.00072 0.00000 0.02066 0.02067 4.47817 R16 4.67873 -0.00004 0.00000 0.00793 0.00793 4.68666 R17 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R18 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R19 4.45746 -0.00072 0.00000 0.02073 0.02073 4.47819 R20 4.67876 -0.00004 0.00000 0.00789 0.00789 4.68665 R21 2.69182 -0.00017 0.00000 -0.00117 -0.00117 2.69065 R22 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A5 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A7 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A8 2.11925 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A9 2.08933 -0.00006 0.00000 0.00219 0.00217 2.09150 A10 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A11 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A12 2.11925 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A13 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A14 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A15 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 2.11439 -0.00002 0.00000 0.00097 0.00098 2.11536 A20 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A21 1.59852 -0.00017 0.00000 -0.00492 -0.00491 1.59361 A22 1.95012 0.00010 0.00000 0.00091 0.00091 1.95103 A23 1.97442 0.00013 0.00000 0.00419 0.00419 1.97860 A24 2.11439 -0.00002 0.00000 0.00097 0.00098 2.11536 A25 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A26 1.59852 -0.00017 0.00000 -0.00492 -0.00491 1.59361 A27 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A28 1.97438 0.00013 0.00000 0.00424 0.00423 1.97861 A29 1.28235 0.00033 0.00000 -0.00400 -0.00401 1.27834 A30 1.19014 0.00015 0.00000 -0.00421 -0.00421 1.18593 A31 1.98055 0.00001 0.00000 0.00253 0.00253 1.98308 A32 1.87413 -0.00012 0.00000 -0.00596 -0.00598 1.86816 A33 1.19014 0.00015 0.00000 -0.00422 -0.00421 1.18593 A34 0.91551 0.00002 0.00000 -0.00369 -0.00367 0.91184 A35 2.43035 0.00004 0.00000 0.00137 0.00137 2.43171 A36 1.47808 -0.00008 0.00000 -0.00564 -0.00565 1.47243 A37 1.98046 0.00001 0.00000 0.00264 0.00264 1.98310 A38 1.87415 -0.00012 0.00000 -0.00597 -0.00599 1.86816 A39 2.43026 0.00004 0.00000 0.00148 0.00148 2.43174 A40 1.47809 -0.00008 0.00000 -0.00566 -0.00566 1.47243 A41 2.23942 0.00002 0.00000 0.00571 0.00571 2.24513 D1 -0.02655 0.00000 0.00000 0.00060 0.00060 -0.02595 D2 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D3 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D4 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D7 3.13665 -0.00001 0.00000 0.00004 0.00003 3.13669 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.02590 0.00000 0.00000 -0.00061 -0.00061 0.02529 D10 2.98063 -0.00001 0.00000 0.00503 0.00502 2.98565 D11 -3.13331 0.00001 0.00000 -0.00009 -0.00009 -3.13340 D12 -0.17858 -0.00001 0.00000 0.00554 0.00554 -0.17304 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 2.95801 -0.00001 0.00000 0.00523 0.00524 2.96325 D15 -2.95807 0.00001 0.00000 -0.00517 -0.00518 -2.96324 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -0.09617 0.00000 0.00000 0.00196 0.00196 -0.09421 D18 2.67574 -0.00030 0.00000 0.00993 0.00993 2.68567 D19 -2.16284 -0.00003 0.00000 -0.00011 -0.00011 -2.16295 D20 2.85541 0.00000 0.00000 0.00741 0.00742 2.86283 D21 -0.65586 -0.00031 0.00000 0.01538 0.01539 -0.64048 D22 0.78875 -0.00004 0.00000 0.00534 0.00535 0.79409 D23 -0.02586 0.00000 0.00000 0.00057 0.00057 -0.02530 D24 3.13335 -0.00001 0.00000 0.00005 0.00005 3.13340 D25 -2.98059 0.00001 0.00000 -0.00507 -0.00507 -2.98565 D26 0.17862 0.00001 0.00000 -0.00559 -0.00559 0.17304 D27 -2.85541 0.00000 0.00000 -0.00741 -0.00742 -2.86283 D28 0.65586 0.00031 0.00000 -0.01538 -0.01538 0.64048 D29 -0.78870 0.00004 0.00000 -0.00539 -0.00540 -0.79410 D30 0.09618 0.00000 0.00000 -0.00196 -0.00196 0.09421 D31 -2.67574 0.00030 0.00000 -0.00992 -0.00992 -2.68566 D32 2.16288 0.00003 0.00000 0.00006 0.00006 2.16294 D33 0.02655 0.00000 0.00000 -0.00060 -0.00059 0.02595 D34 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D35 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D36 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87712 0.00014 0.00000 0.00311 0.00311 0.88023 D38 1.34473 0.00010 0.00000 0.00246 0.00246 1.34719 D39 -1.02372 0.00002 0.00000 0.00205 0.00205 -1.02167 D40 2.68372 0.00013 0.00000 -0.00293 -0.00291 2.68081 D41 3.05987 0.00007 0.00000 0.00295 0.00294 3.06281 D42 -2.75571 0.00003 0.00000 0.00230 0.00229 -2.75342 D43 1.15903 -0.00005 0.00000 0.00189 0.00189 1.16092 D44 -1.41671 0.00006 0.00000 -0.00309 -0.00308 -1.41979 D45 -0.87713 -0.00014 0.00000 -0.00310 -0.00310 -0.88023 D46 -1.34474 -0.00010 0.00000 -0.00245 -0.00245 -1.34718 D47 1.02382 -0.00002 0.00000 -0.00218 -0.00218 1.02164 D48 -2.68371 -0.00013 0.00000 0.00292 0.00291 -2.68081 D49 -3.05987 -0.00007 0.00000 -0.00296 -0.00295 -3.06281 D50 2.75571 -0.00003 0.00000 -0.00231 -0.00230 2.75342 D51 -1.15892 0.00005 0.00000 -0.00204 -0.00203 -1.16095 D52 1.41674 -0.00006 0.00000 0.00307 0.00306 1.41979 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.019311 0.001800 NO RMS Displacement 0.004069 0.001200 NO Predicted change in Energy= 2.390872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848600 0.723841 0.449453 2 6 0 1.798871 1.413597 -0.058481 3 6 0 0.654769 0.730214 -0.648345 4 6 0 0.654734 -0.729780 -0.648785 5 6 0 1.798800 -1.413574 -0.059328 6 6 0 2.848563 -0.724175 0.449020 7 1 0 3.714193 1.231500 0.873852 8 1 0 1.781173 2.503348 -0.058351 9 1 0 1.781046 -2.503324 -0.059848 10 1 0 3.714130 -1.232132 0.873117 11 6 0 -0.484936 -1.413274 -0.998468 12 1 0 -0.601513 -2.465972 -0.767664 13 1 0 -1.175824 -1.091348 -1.771878 14 6 0 -0.484869 1.413972 -0.997610 15 1 0 -0.601394 2.466537 -0.766173 16 1 0 -1.175779 1.092545 -1.771207 17 16 0 -1.814954 -0.000040 0.361503 18 8 0 -1.430229 -0.000493 1.732374 19 8 0 -3.127649 0.000155 -0.194626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354877 0.000000 3 C 2.453181 1.457368 0.000000 4 C 2.851699 2.500315 1.459994 0.000000 5 C 2.435052 2.827171 2.500315 1.457368 0.000000 6 C 1.448016 2.435052 2.851699 2.453180 1.354877 7 H 1.089534 2.137958 3.453758 3.940220 3.396465 8 H 2.136332 1.089895 2.181945 3.474277 3.916962 9 H 3.437100 3.916962 3.474276 2.181945 1.089895 10 H 2.180473 3.396465 3.940220 3.453758 2.137958 11 C 4.216183 3.753738 2.452764 1.374150 2.469298 12 H 4.853819 4.616908 3.436290 2.146311 2.714919 13 H 4.942187 4.249622 2.816289 2.177845 3.447469 14 C 3.698958 2.469298 1.374149 2.452764 3.753736 15 H 4.051814 2.714918 2.146310 3.436289 4.616906 16 H 4.611171 3.447469 2.177845 2.816288 4.249621 17 S 4.720220 3.903138 2.766332 2.766326 3.903126 18 O 4.525364 3.953972 3.247917 3.247898 3.953937 19 O 6.054264 5.127080 3.878857 3.878851 5.127069 6 7 8 9 10 6 C 0.000000 7 H 2.180473 0.000000 8 H 3.437100 2.494627 0.000000 9 H 2.136332 4.307873 5.006673 0.000000 10 H 1.089534 2.463633 4.307873 2.494627 0.000000 11 C 3.698959 5.304064 4.621580 2.684007 4.600847 12 H 4.051815 5.915336 5.556479 2.485757 4.779048 13 H 4.611171 6.025593 4.960025 3.696999 5.561246 14 C 4.216181 4.600846 2.684007 4.621578 5.304062 15 H 4.853817 4.779046 2.485757 5.556477 5.915333 16 H 4.942187 5.561247 3.697000 4.960024 6.025594 17 S 4.720214 5.687764 4.401745 4.401725 5.687756 18 O 4.525347 5.359099 4.448485 4.448428 5.359075 19 O 6.054259 7.033396 5.511903 5.511884 7.033388 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.085875 1.796627 0.000000 14 C 2.827246 3.888502 2.711741 0.000000 15 H 3.888503 4.932510 3.741652 1.083990 0.000000 16 H 2.711737 3.741647 2.183893 1.085875 1.796627 17 S 2.369746 2.971242 2.480072 2.369756 2.971260 18 O 3.216679 3.607707 3.678922 3.216711 3.607761 19 O 3.102882 3.576524 2.736554 3.102894 3.576545 16 17 18 19 16 H 0.000000 17 S 2.480069 0.000000 18 O 3.678934 1.423833 0.000000 19 O 2.736553 1.425640 2.567988 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852701 0.723992 0.446809 2 6 0 1.801642 1.413585 -0.058592 3 6 0 0.656025 0.730013 -0.645288 4 6 0 0.656017 -0.729981 -0.645315 5 6 0 1.801624 -1.413586 -0.058639 6 6 0 2.852691 -0.724024 0.446786 7 1 0 3.719383 1.231788 0.868814 8 1 0 1.783923 2.503336 -0.058724 9 1 0 1.783890 -2.503337 -0.058805 10 1 0 3.719366 -1.231845 0.868775 11 6 0 -0.484544 -1.413595 -0.991842 12 1 0 -0.600500 -2.466230 -0.760439 13 1 0 -1.177445 -1.091901 -1.763546 14 6 0 -0.484530 1.413651 -0.991784 15 1 0 -0.600474 2.466280 -0.760342 16 1 0 -1.177441 1.091992 -1.763493 17 16 0 -1.811052 -0.000002 0.371180 18 8 0 -1.422766 -0.000060 1.741046 19 8 0 -3.125188 0.000012 -0.181537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039422 0.7010158 0.6546252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6913643087 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropicguess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000330 0.000005 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400101088923E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0001 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 -0.000036672 0.000081327 -0.000013758 2 6 0.000072543 0.000007117 0.000061280 3 6 -0.000195234 0.000160972 -0.000081913 4 6 -0.000195558 -0.000161250 -0.000082279 5 6 0.000072556 -0.000007169 0.000061182 6 6 -0.000036656 -0.000081298 -0.000013771 7 1 0.000002240 0.000000896 -0.000001193 8 1 0.000000712 0.000001337 -0.000001415 9 1 0.000000716 -0.000001347 -0.000001414 10 1 0.000002235 -0.000000897 -0.000001185 11 6 0.000320517 -0.000010722 -0.000111242 12 1 -0.000011824 0.000007919 0.000009252 13 1 -0.000035931 0.000014203 0.000051086 14 6 0.000320344 0.000011194 -0.000111435 15 1 -0.000011929 -0.000007988 0.000009349 16 1 -0.000036021 -0.000014206 0.000050947 17 16 -0.000223151 -0.000000538 0.000152445 18 8 0.000020776 0.000000297 0.000022153 19 8 -0.000029662 0.000000152 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320517 RMS 0.000092736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175624 RMS 0.000037706 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04081 0.00523 0.00595 0.00701 0.00829 Eigenvalues --- 0.00864 0.01058 0.01397 0.01585 0.01609 Eigenvalues --- 0.01738 0.01967 0.02113 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03203 0.03509 Eigenvalues --- 0.03611 0.04360 0.06523 0.07898 0.10239 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14851 0.15951 0.22824 0.23454 Eigenvalues --- 0.25897 0.26181 0.26975 0.27100 0.27501 Eigenvalues --- 0.27975 0.30240 0.36512 0.38661 0.42330 Eigenvalues --- 0.49921 0.52529 0.57243 0.61199 0.64365 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R19 R15 D28 D21 D31 1 -0.52578 -0.52577 0.29719 -0.29719 0.24558 D18 R16 R20 A29 R9 1 -0.24558 -0.11099 -0.11090 0.10981 0.09203 RFO step: Lambda0=2.001958353D-06 Lambda=-5.98313510D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066611 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R7 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R8 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R9 2.59677 -0.00018 0.00000 0.00025 0.00025 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R15 4.47817 0.00014 0.00000 -0.00323 -0.00323 4.47494 R16 4.68666 0.00000 0.00000 -0.00136 -0.00136 4.68529 R17 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 4.47819 0.00014 0.00000 -0.00325 -0.00325 4.47494 R20 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R21 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R22 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 A1 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A8 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A9 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A10 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A11 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A12 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A20 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A21 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97860 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A26 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97861 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.18593 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A32 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A33 1.18593 -0.00002 0.00000 0.00067 0.00067 1.18660 A34 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A35 2.43171 -0.00001 0.00000 -0.00046 -0.00046 2.43125 A36 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A37 1.98310 -0.00001 0.00000 -0.00069 -0.00069 1.98241 A38 1.86816 0.00002 0.00000 0.00123 0.00122 1.86938 A39 2.43174 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A40 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A41 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 D1 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D7 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D10 2.98565 0.00000 0.00000 -0.00078 -0.00078 2.98486 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D12 -0.17304 0.00000 0.00000 -0.00084 -0.00084 -0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96325 0.00000 0.00000 -0.00078 -0.00078 2.96247 D15 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D18 2.68567 0.00006 0.00000 -0.00154 -0.00154 2.68413 D19 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D20 2.86283 0.00000 0.00000 -0.00121 -0.00121 2.86162 D21 -0.64048 0.00006 0.00000 -0.00235 -0.00235 -0.64282 D22 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79325 D23 -0.02530 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D24 3.13340 0.00000 0.00000 0.00001 0.00001 3.13340 D25 -2.98565 0.00000 0.00000 0.00079 0.00079 -2.98486 D26 0.17304 0.00000 0.00000 0.00084 0.00084 0.17388 D27 -2.86283 0.00000 0.00000 0.00121 0.00121 -2.86162 D28 0.64048 -0.00006 0.00000 0.00234 0.00234 0.64282 D29 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D30 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D31 -2.68566 -0.00006 0.00000 0.00153 0.00153 -2.68413 D32 2.16294 0.00000 0.00000 0.00005 0.00005 2.16298 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D35 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D38 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D39 -1.02167 0.00000 0.00000 -0.00007 -0.00007 -1.02173 D40 2.68081 -0.00002 0.00000 0.00069 0.00069 2.68151 D41 3.06281 -0.00001 0.00000 -0.00046 -0.00047 3.06235 D42 -2.75342 0.00000 0.00000 -0.00036 -0.00036 -2.75377 D43 1.16092 0.00001 0.00000 -0.00005 -0.00005 1.16087 D44 -1.41979 -0.00001 0.00000 0.00071 0.00071 -1.41908 D45 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D46 -1.34718 0.00002 0.00000 0.00038 0.00038 -1.34681 D47 1.02164 0.00000 0.00000 0.00010 0.00010 1.02174 D48 -2.68081 0.00002 0.00000 -0.00070 -0.00070 -2.68151 D49 -3.06281 0.00001 0.00000 0.00047 0.00047 -3.06235 D50 2.75342 0.00000 0.00000 0.00036 0.00036 2.75377 D51 -1.16095 -0.00001 0.00000 0.00008 0.00008 -1.16087 D52 1.41979 0.00001 0.00000 -0.00072 -0.00072 1.41908 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002992 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy= 7.018707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848704 0.723824 0.449427 2 6 0 1.798961 1.413589 -0.058556 3 6 0 0.655006 0.730137 -0.648474 4 6 0 0.654973 -0.729709 -0.648916 5 6 0 1.798897 -1.413571 -0.059413 6 6 0 2.848672 -0.724160 0.448988 7 1 0 3.714271 1.231511 0.873846 8 1 0 1.781245 2.503336 -0.058434 9 1 0 1.781132 -2.503317 -0.059951 10 1 0 3.714216 -1.232144 0.873100 11 6 0 -0.485270 -1.412863 -0.997917 12 1 0 -0.602347 -2.465294 -0.766085 13 1 0 -1.175466 -1.091670 -1.772270 14 6 0 -0.485207 1.413553 -0.997060 15 1 0 -0.602237 2.465849 -0.764589 16 1 0 -1.175418 1.092861 -1.771607 17 16 0 -1.814695 -0.000037 0.360078 18 8 0 -1.429601 -0.000461 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.853627 4.616559 3.435921 2.146355 2.715048 13 H 4.942257 4.249748 2.816474 2.177946 3.447367 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952907 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.051849 5.915145 5.556040 2.486171 4.779153 13 H 4.611154 6.025664 4.960186 3.696790 5.561178 14 C 4.216115 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447519 4.447518 5.358339 19 O 6.054802 7.033903 5.512360 5.512360 7.033903 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796585 0.000000 14 C 2.826416 3.887484 2.711743 0.000000 15 H 3.887484 4.931144 3.741651 1.084004 0.000000 16 H 2.711743 3.741651 2.184531 1.085890 1.796585 17 S 2.368037 2.969095 2.479351 2.368037 2.969095 18 O 3.214552 3.604847 3.678022 3.214551 3.604846 19 O 3.102675 3.575550 2.737529 3.102674 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678022 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058781 3 6 0 0.656047 0.729923 -0.645262 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231827 0.868270 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990839 12 1 0 -0.601559 -2.465572 -0.758358 13 1 0 -1.177546 -1.092265 -1.763338 14 6 0 -0.485161 1.413208 -0.990838 15 1 0 -0.601559 2.465572 -0.758357 16 1 0 -1.177547 1.092265 -1.763337 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421824 0.000000 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116764592 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropicguess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000067 -0.000001 Ang= 0.01 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) = 0.400173704583E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0001 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 -0.000001116 0.000002700 -0.000000383 2 6 0.000002355 0.000000425 0.000002196 3 6 -0.000006225 0.000005282 -0.000002741 4 6 -0.000006282 -0.000005327 -0.000002751 5 6 0.000002352 -0.000000429 0.000002181 6 6 -0.000001127 -0.000002693 -0.000000386 7 1 0.000000079 0.000000034 -0.000000044 8 1 0.000000050 0.000000059 -0.000000093 9 1 0.000000053 -0.000000053 -0.000000098 10 1 0.000000085 -0.000000035 -0.000000043 11 6 0.000009589 -0.000000362 -0.000004388 12 1 -0.000000518 0.000000398 0.000000551 13 1 -0.000000871 0.000000193 0.000001659 14 6 0.000009541 0.000000379 -0.000004399 15 1 -0.000000520 -0.000000386 0.000000560 16 1 -0.000000870 -0.000000203 0.000001638 17 16 -0.000005692 0.000000082 0.000005518 18 8 0.000000047 -0.000000033 0.000001200 19 8 -0.000000932 -0.000000033 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009589 RMS 0.000002913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005446 RMS 0.000001189 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03914 0.00523 0.00595 0.00698 0.00830 Eigenvalues --- 0.00864 0.01058 0.01397 0.01506 0.01608 Eigenvalues --- 0.01740 0.01967 0.02135 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03022 0.03211 0.03509 Eigenvalues --- 0.03607 0.04341 0.06522 0.07897 0.10254 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14852 0.15951 0.22823 0.23456 Eigenvalues --- 0.25898 0.26181 0.26977 0.27100 0.27501 Eigenvalues --- 0.27975 0.30245 0.36550 0.38661 0.42331 Eigenvalues --- 0.49921 0.52530 0.57243 0.61227 0.64365 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D28 D31 1 -0.52674 -0.52670 -0.29564 0.29564 0.24156 D18 R16 R20 A29 R9 1 -0.24155 -0.11658 -0.11651 0.10928 0.09023 RFO step: Lambda0=1.997138354D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002168 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 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A36 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A37 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A38 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D18 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D19 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00004 0.00004 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D29 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D32 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D52 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.127986D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,12) 121.1927 -DE/DX = 0.0 ! ! A20 A(4,11,13) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3262 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.584 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1079 -DE/DX = 0.0 ! ! A33 A(13,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(13,17,16) 52.2773 -DE/DX = 0.0 ! ! A35 A(13,17,18) 139.3002 -DE/DX = 0.0 ! ! A36 A(13,17,19) 84.4334 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5839 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.1078 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7373 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -169.7373 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 153.7893 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) -123.9299 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -36.8311 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -163.9587 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 36.8311 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -153.7893 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9299 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) -58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) 153.6389 -DE/DX = 0.0 ! ! D41 D(12,11,17,14) 175.4595 -DE/DX = 0.0 ! ! D42 D(12,11,17,16) -157.7797 -DE/DX = 0.0 ! ! D43 D(12,11,17,18) 66.5129 -DE/DX = 0.0 ! ! D44 D(12,11,17,19) -81.3071 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,14,17,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) 58.5411 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) -153.639 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(15,14,17,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) -66.5128 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) 81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848704 0.723824 0.449427 2 6 0 1.798961 1.413589 -0.058556 3 6 0 0.655006 0.730137 -0.648474 4 6 0 0.654973 -0.729709 -0.648916 5 6 0 1.798897 -1.413571 -0.059413 6 6 0 2.848672 -0.724160 0.448988 7 1 0 3.714271 1.231511 0.873846 8 1 0 1.781245 2.503336 -0.058434 9 1 0 1.781132 -2.503317 -0.059951 10 1 0 3.714216 -1.232144 0.873100 11 6 0 -0.485270 -1.412863 -0.997917 12 1 0 -0.602347 -2.465294 -0.766085 13 1 0 -1.175466 -1.091670 -1.772270 14 6 0 -0.485207 1.413553 -0.997060 15 1 0 -0.602237 2.465849 -0.764589 16 1 0 -1.175418 1.092861 -1.771607 17 16 0 -1.814695 -0.000037 0.360078 18 8 0 -1.429601 -0.000461 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.853627 4.616559 3.435921 2.146355 2.715048 13 H 4.942257 4.249748 2.816474 2.177946 3.447367 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952907 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.051849 5.915145 5.556040 2.486171 4.779153 13 H 4.611154 6.025664 4.960186 3.696790 5.561178 14 C 4.216115 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447519 4.447518 5.358339 19 O 6.054802 7.033903 5.512360 5.512360 7.033903 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796585 0.000000 14 C 2.826416 3.887484 2.711743 0.000000 15 H 3.887484 4.931144 3.741651 1.084004 0.000000 16 H 2.711743 3.741651 2.184531 1.085890 1.796585 17 S 2.368037 2.969095 2.479351 2.368037 2.969095 18 O 3.214552 3.604847 3.678022 3.214551 3.604846 19 O 3.102675 3.575550 2.737529 3.102674 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678022 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058781 3 6 0 0.656047 0.729923 -0.645262 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231827 0.868270 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990839 12 1 0 -0.601559 -2.465572 -0.758358 13 1 0 -1.177546 -1.092265 -1.763338 14 6 0 -0.485161 1.413208 -0.990838 15 1 0 -0.601559 2.465572 -0.758357 16 1 0 -1.177547 1.092265 -1.763337 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421824 0.000000 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948790 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125511 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051210 5 C -0.172171 6 C -0.125511 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.165884 13 H 0.175703 14 C -0.412626 15 H 0.165884 16 H 0.175703 17 S 1.340362 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051210 5 C -0.016685 6 C 0.024716 11 C -0.071040 14 C -0.071039 17 S 1.340362 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116764592D+02 E-N=-6.035222751465D+02 KE=-3.434125070735D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FTS|RPM6|ZDO|C8H8O2S1|TP1414|15-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||cheletropic guess TS PM6||0,1|C,2.8487041533,0.7238236905 ,0.4494270047|C,1.7989609116,1.4135890101,-0.0585562213|C,0.655006122, 0.7301367022,-0.6484738007|C,0.6549733974,-0.7297093171,-0.6489163475| C,1.798897278,-1.4135705133,-0.0594128804|C,2.8486715343,-0.7241604346 ,0.448988326|H,3.7142713705,1.231510856,0.8738458632|H,1.7812452441,2. 503336499,-0.0584344404|H,1.7811324787,-2.5033170778,-0.0599513817|H,3 .7142158002,-1.232143677,0.8730995996|C,-0.4852704504,-1.4128630215,-0 .9979173114|H,-0.6023472998,-2.4652944196,-0.7660846446|H,-1.175466474 4,-1.0916698698,-1.7722696095|C,-0.4852070454,1.4135530729,-0.99706022 08|H,-0.6022366433,2.4658489382,-0.7645893641|H,-1.1754178898,1.092860 5396,-1.7716067475|S,-1.8146953917,-0.0000371026,0.3600778061|O,-1.429 6012333,-0.0004605918,1.7309470281|O,-3.1281028619,0.0001617165,-0.194 5566579||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.704e-0 09|RMSF=2.913e-006|Dipole=1.2699228,0.0002022,-0.7647562|PG=C01 [X(C8H 8O2S1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:17:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropicguess TS PM6.chk" ------------------------ cheletropic guess TS PM6 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8487041533,0.7238236905,0.4494270047 C,0,1.7989609116,1.4135890101,-0.0585562213 C,0,0.655006122,0.7301367022,-0.6484738007 C,0,0.6549733974,-0.7297093171,-0.6489163475 C,0,1.798897278,-1.4135705133,-0.0594128804 C,0,2.8486715343,-0.7241604346,0.448988326 H,0,3.7142713705,1.231510856,0.8738458632 H,0,1.7812452441,2.503336499,-0.0584344404 H,0,1.7811324787,-2.5033170778,-0.0599513817 H,0,3.7142158002,-1.232143677,0.8730995996 C,0,-0.4852704504,-1.4128630215,-0.9979173114 H,0,-0.6023472998,-2.4652944196,-0.7660846446 H,0,-1.1754664744,-1.0916698698,-1.7722696095 C,0,-0.4852070454,1.4135530729,-0.9970602208 H,0,-0.6022366433,2.4658489382,-0.7645893641 H,0,-1.1754178898,1.0928605396,-1.7716067475 S,0,-1.8146953917,-0.0000371026,0.3600778061 O,0,-1.4296012333,-0.0004605918,1.7309470281 O,0,-3.1281028619,0.0001617165,-0.1945566579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.368 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 124.154 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 91.3514 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 113.3262 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.154 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 91.3514 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.584 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.1079 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(13,17,16) 52.2773 calculate D2E/DX2 analytically ! ! A35 A(13,17,18) 139.3002 calculate D2E/DX2 analytically ! ! A36 A(13,17,19) 84.4334 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.5839 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 107.1078 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.3001 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4334 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 171.0201 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.5307 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -9.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7373 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -169.7373 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -5.4209 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 153.7893 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) -123.9299 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 163.9587 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -36.8311 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) 45.4497 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0202 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 9.9627 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -163.9587 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 36.8311 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -45.4497 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 5.4209 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -153.7893 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.9299 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) -58.5411 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) 153.6389 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,14) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,16) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(12,11,17,18) 66.5129 calculate D2E/DX2 analytically ! ! D44 D(12,11,17,19) -81.3071 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,13) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) 58.5411 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) -153.639 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,13) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) -66.5128 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) 81.307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848704 0.723824 0.449427 2 6 0 1.798961 1.413589 -0.058556 3 6 0 0.655006 0.730137 -0.648474 4 6 0 0.654973 -0.729709 -0.648916 5 6 0 1.798897 -1.413571 -0.059413 6 6 0 2.848672 -0.724160 0.448988 7 1 0 3.714271 1.231511 0.873846 8 1 0 1.781245 2.503336 -0.058434 9 1 0 1.781132 -2.503317 -0.059951 10 1 0 3.714216 -1.232144 0.873100 11 6 0 -0.485270 -1.412863 -0.997917 12 1 0 -0.602347 -2.465294 -0.766085 13 1 0 -1.175466 -1.091670 -1.772270 14 6 0 -0.485207 1.413553 -0.997060 15 1 0 -0.602237 2.465849 -0.764589 16 1 0 -1.175418 1.092861 -1.771607 17 16 0 -1.814695 -0.000037 0.360078 18 8 0 -1.429601 -0.000461 1.730947 19 8 0 -3.128103 0.000162 -0.194557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.853627 4.616559 3.435921 2.146355 2.715048 13 H 4.942257 4.249748 2.816474 2.177946 3.447367 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715048 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177946 2.816474 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952907 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127595 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.051849 5.915145 5.556040 2.486171 4.779153 13 H 4.611154 6.025664 4.960186 3.696790 5.561178 14 C 4.216115 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486171 5.556039 5.915145 16 H 4.942257 5.561178 3.696790 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401456 5.687718 18 O 4.524464 5.358339 4.447519 4.447518 5.358339 19 O 6.054802 7.033903 5.512360 5.512360 7.033903 11 12 13 14 15 11 C 0.000000 12 H 1.084004 0.000000 13 H 1.085890 1.796585 0.000000 14 C 2.826416 3.887484 2.711743 0.000000 15 H 3.887484 4.931144 3.741651 1.084004 0.000000 16 H 2.711743 3.741651 2.184531 1.085890 1.796585 17 S 2.368037 2.969095 2.479351 2.368037 2.969095 18 O 3.214552 3.604847 3.678022 3.214551 3.604846 19 O 3.102675 3.575550 2.737529 3.102674 3.575549 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678022 1.423931 0.000000 19 O 2.737527 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723992 0.446448 2 6 0 1.801645 1.413580 -0.058781 3 6 0 0.656047 0.729923 -0.645262 4 6 0 0.656047 -0.729923 -0.645262 5 6 0 1.801645 -1.413580 -0.058781 6 6 0 2.852833 -0.723992 0.446448 7 1 0 3.719582 1.231827 0.868270 8 1 0 1.783904 2.503327 -0.058940 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 6 0 -0.485161 -1.413208 -0.990839 12 1 0 -0.601559 -2.465572 -0.758358 13 1 0 -1.177546 -1.092265 -1.763338 14 6 0 -0.485161 1.413208 -0.990838 15 1 0 -0.601559 2.465572 -0.758357 16 1 0 -1.177547 1.092265 -1.763337 17 16 0 -1.810783 -0.000001 0.370473 18 8 0 -1.421824 0.000000 1.740251 19 8 0 -3.125750 0.000001 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011202 0.6546368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116764592 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropicguess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173704281E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-08 -V/T= 1.0001 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=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948790 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125511 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051210 5 C -0.172171 6 C -0.125511 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.165884 13 H 0.175703 14 C -0.412626 15 H 0.165884 16 H 0.175703 17 S 1.340362 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051210 5 C -0.016685 6 C 0.024716 11 C -0.071040 14 C -0.071039 17 S 1.340362 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.161549 2 C -0.166467 3 C -0.081975 4 C -0.081975 5 C -0.166468 6 C -0.161548 7 H 0.190463 8 H 0.179004 9 H 0.179004 10 H 0.190463 11 C -0.264695 12 H 0.220283 13 H 0.123266 14 C -0.264695 15 H 0.220283 16 H 0.123266 17 S 1.671518 18 O -0.792357 19 O -0.955815 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028914 2 C 0.012537 3 C -0.081975 4 C -0.081975 5 C 0.012536 6 C 0.028915 11 C 0.078854 14 C 0.078855 17 S 1.671518 18 O -0.792357 19 O -0.955815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116764592D+02 E-N=-6.035222751650D+02 KE=-3.434125070898D+01 Exact polarizability: 160.780 0.000 107.373 19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 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 --- -486.5825 -1.6297 -1.5239 -0.2534 -0.0181 0.8001 Low frequencies --- 1.4190 73.6306 77.7394 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121061 77.6702205 29.4634752 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 -- -486.5825 73.6306 77.7394 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2024 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 7 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 8 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9610 149.9218 165.3641 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 2 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 4 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 5 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 7 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 8 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6208 241.4278 287.6643 Red. masses -- 5.2896 13.2162 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8103 24.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 2 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 3 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 4 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 5 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 6 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 7 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 8 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 9 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 10 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2074 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 2 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 8 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 9 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 10 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2673 486.3358 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1009 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 8 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2468 729.4194 741.3097 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 7 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 8 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 11 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 12 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 13 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 14 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 15 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3849 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 7 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 8 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 9 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 11 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 12 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 2 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 3 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 4 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 5 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 6 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 7 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 8 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 9 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 10 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 13 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 14 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 16 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6676 976.2045 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3293 194.9171 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 3 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 7 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 8 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 12 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 15 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1418 1049.1256 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3465 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 2 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 5 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 8 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 9 1 -0.09 0.03 0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 10 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 11 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 12 1 -0.25 0.15 0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 13 1 -0.30 0.19 0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 15 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1989 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 8 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 9 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8146 1304.7062 1314.1227 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 2 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 3 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 5 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 8 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 9 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 10 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 11 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 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 -- 1354.7709 1381.9458 1449.3279 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 8 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 9 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 0.22 0.31 0.11 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 12 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 14 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 16 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4225 1640.6208 1652.0162 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3446 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 8 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 12 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 13 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 14 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 15 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2829 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0397 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 13 1 0.01 0.00 -0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 0.01 0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4836 53.1461 58.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 8 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 9 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1150 249.3997 21.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 8 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995652574.082312756.85858 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188636D-43 -43.724375 -100.679093 Total V=0 0.613720D+17 16.787970 38.655729 Vib (Bot) 0.243571D-57 -57.613374 -132.659696 Vib (Bot) 1 0.279964D+01 0.447102 1.029490 Vib (Bot) 2 0.265007D+01 0.423257 0.974585 Vib (Bot) 3 0.209581D+01 0.321352 0.739941 Vib (Bot) 4 0.135253D+01 0.131147 0.301976 Vib (Bot) 5 0.122050D+01 0.086538 0.199261 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143653 Vib (Bot) 7 0.811642D+00 -0.090635 -0.208696 Vib (Bot) 8 0.665623D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696292 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792448D+03 2.898971 6.675127 Vib (V=0) 1 0.334393D+01 0.524258 1.207148 Vib (V=0) 2 0.319682D+01 0.504719 1.162158 Vib (V=0) 3 0.265463D+01 0.424004 0.976305 Vib (V=0) 4 0.194199D+01 0.288247 0.663713 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001116 0.000002697 -0.000000383 2 6 0.000002353 0.000000425 0.000002194 3 6 -0.000006223 0.000005287 -0.000002744 4 6 -0.000006279 -0.000005328 -0.000002754 5 6 0.000002350 -0.000000428 0.000002182 6 6 -0.000001125 -0.000002692 -0.000000386 7 1 0.000000080 0.000000034 -0.000000044 8 1 0.000000050 0.000000059 -0.000000093 9 1 0.000000053 -0.000000053 -0.000000097 10 1 0.000000085 -0.000000035 -0.000000043 11 6 0.000009589 -0.000000362 -0.000004387 12 1 -0.000000519 0.000000397 0.000000553 13 1 -0.000000871 0.000000194 0.000001659 14 6 0.000009540 0.000000379 -0.000004396 15 1 -0.000000519 -0.000000387 0.000000559 16 1 -0.000000869 -0.000000202 0.000001639 17 16 -0.000005694 0.000000076 0.000005520 18 8 0.000000046 -0.000000030 0.000001201 19 8 -0.000000930 -0.000000031 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009589 RMS 0.000002913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005445 RMS 0.000001189 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D28 D18 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D31 R16 R20 A29 R9 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 116.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002138 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 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A36 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A37 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A38 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D18 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D19 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D22 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D29 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D32 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D40 2.68151 0.00000 0.00000 0.00001 0.00001 2.68152 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D52 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 7.142857D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,12) 121.1927 -DE/DX = 0.0 ! ! A20 A(4,11,13) 124.154 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(12,11,17) 113.3262 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.2799 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.584 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1079 -DE/DX = 0.0 ! ! A33 A(13,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(13,17,16) 52.2773 -DE/DX = 0.0 ! ! A35 A(13,17,18) 139.3002 -DE/DX = 0.0 ! ! A36 A(13,17,19) 84.4334 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5839 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.1078 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4334 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7373 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -169.7373 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 153.7893 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) -123.9299 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -36.8311 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0202 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -163.9587 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 36.8311 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -153.7893 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9299 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) 77.1664 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) -58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) 153.6389 -DE/DX = 0.0 ! ! D41 D(12,11,17,14) 175.4595 -DE/DX = 0.0 ! ! D42 D(12,11,17,16) -157.7797 -DE/DX = 0.0 ! ! D43 D(12,11,17,18) 66.5129 -DE/DX = 0.0 ! ! D44 D(12,11,17,19) -81.3071 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) -50.4055 -DE/DX = 0.0 ! ! D46 D(3,14,17,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) 58.5411 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) -153.639 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -175.4595 -DE/DX = 0.0 ! ! D50 D(15,14,17,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) -66.5128 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) 81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RPM6|ZDO|C8H8O2S1|TP1414|15-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||c heletropic guess TS PM6||0,1|C,2.8487041533,0.7238236905,0.4494270047| C,1.7989609116,1.4135890101,-0.0585562213|C,0.655006122,0.7301367022,- 0.6484738007|C,0.6549733974,-0.7297093171,-0.6489163475|C,1.798897278, -1.4135705133,-0.0594128804|C,2.8486715343,-0.7241604346,0.448988326|H ,3.7142713705,1.231510856,0.8738458632|H,1.7812452441,2.503336499,-0.0 584344404|H,1.7811324787,-2.5033170778,-0.0599513817|H,3.7142158002,-1 .232143677,0.8730995996|C,-0.4852704504,-1.4128630215,-0.9979173114|H, -0.6023472998,-2.4652944196,-0.7660846446|H,-1.1754664744,-1.091669869 8,-1.7722696095|C,-0.4852070454,1.4135530729,-0.9970602208|H,-0.602236 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:17:49 2017.