Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6408. 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 25-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4644 0.13932 0. C 0.46465 1.60748 0.00063 C 1.61017 2.28839 0.60058 C 2.65134 1.59833 1.11897 C 2.65111 0.14686 1.11839 C 1.60971 -0.54244 0.59943 C -0.65864 -0.54621 -0.36565 C -0.65778 2.2936 -0.36443 H 1.5936 3.3783 0.59837 H 3.51385 2.10321 1.55302 H 3.51345 -0.35864 1.55202 H 1.59281 -1.63235 0.59636 H -1.38389 -0.20175 -1.09627 H -1.38322 1.94996 -1.0952 S -1.996 0.87292 1.04865 O -3.30303 0.87347 0.48315 O -1.59025 0.87181 2.4117 H -0.76746 -1.60581 -0.16343 H -0.76609 3.35306 -0.16141 Add virtual bond connecting atoms S15 and C7 Dist= 4.55D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.55D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4682 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4615 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3656 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4614 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3652 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4515 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4089 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4096 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4759 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4762 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4241 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4222 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7867 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1495 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3404 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7901 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1523 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3354 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.539 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.944 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6619 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7147 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6229 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6619 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6228 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7149 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5395 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9447 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5102 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.7738 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.2076 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.548 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6281 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 114.2382 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.7742 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.1994 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.5451 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.6329 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 114.2591 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.2236 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.0789 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 106.0588 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.8196 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.0807 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 106.0583 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.8332 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.5069 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 83.2849 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.4134 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 83.2903 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.4224 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.9738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.3929 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.3893 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0056 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.1686 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.679 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.4351 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.4124 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 31.8475 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.8761 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -165.8202 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -158.1131 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.1633 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 4.2192 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.1652 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6817 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.4403 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.4066 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -31.8289 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.8658 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 165.8288 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 158.1228 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.1825 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -4.2195 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.1994 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.0362 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6862 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0783 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7739 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7736 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2009 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6853 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.0349 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0789 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.3622 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.1821 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.484 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -57.4403 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.492 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.6882 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3863 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 67.6894 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.3718 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.1977 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.4943 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 57.4131 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.5004 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.6737 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3771 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -67.7155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464396 0.139319 0.000000 2 6 0 0.464654 1.607480 0.000631 3 6 0 1.610169 2.288389 0.600577 4 6 0 2.651340 1.598335 1.118974 5 6 0 2.651107 0.146860 1.118386 6 6 0 1.609708 -0.542445 0.599431 7 6 0 -0.658640 -0.546210 -0.365648 8 6 0 -0.657784 2.293599 -0.364432 9 1 0 1.593602 3.378304 0.598366 10 1 0 3.513846 2.103212 1.553022 11 1 0 3.513454 -0.358643 1.552024 12 1 0 1.592806 -1.632355 0.596359 13 1 0 -1.383887 -0.201752 -1.096275 14 1 0 -1.383222 1.949956 -1.095195 15 16 0 -1.996004 0.872919 1.048651 16 8 0 -3.303029 0.873472 0.483150 17 8 0 -1.590247 0.871813 2.411697 18 1 0 -0.767462 -1.605813 -0.163434 19 1 0 -0.766093 3.353063 -0.161406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468162 0.000000 3 C 2.508384 1.461429 0.000000 4 C 2.857193 2.456088 1.352386 0.000000 5 C 2.456125 2.857160 2.436766 1.451475 0.000000 6 C 1.461457 2.508363 2.830834 2.436772 1.352394 7 C 1.365599 2.456488 3.757132 4.214160 3.692849 8 C 2.456221 1.365246 2.464727 3.692449 4.213786 9 H 3.481978 2.183489 1.090043 2.134979 3.439618 10 H 3.945618 3.457345 2.136687 1.089595 2.181866 11 H 3.457383 3.945585 3.396252 2.181866 1.089595 12 H 2.183524 3.481975 3.920785 3.439618 2.134975 13 H 2.175844 2.809560 4.247879 4.942741 4.615997 14 H 2.809191 2.175493 3.456959 4.615611 4.942359 15 S 2.773338 2.773583 3.899847 4.704144 4.704005 16 O 3.868580 3.868725 5.114225 6.031932 6.031852 17 O 3.251829 3.252240 3.940749 4.493331 4.493028 18 H 2.142352 3.445328 4.626192 4.857915 4.049882 19 H 3.445041 2.141974 2.713073 4.049356 4.857454 6 7 8 9 10 6 C 0.000000 7 C 2.465115 0.000000 8 C 3.756819 2.839809 0.000000 9 H 3.920782 4.626416 2.678116 0.000000 10 H 3.396260 5.301922 4.595147 2.494908 0.000000 11 H 2.136696 4.595544 5.301549 4.308140 2.461856 12 H 1.090045 2.678465 4.626163 5.010659 4.308139 13 H 3.457325 1.085564 2.699925 4.955204 6.026560 14 H 4.247522 2.699649 1.085525 3.710769 5.569364 15 S 3.899513 2.408881 2.409558 4.400566 5.668021 16 O 5.114032 3.119094 3.119692 5.501314 7.009043 17 O 3.940069 3.254586 3.255435 4.439320 5.320285 18 H 2.713605 1.084201 3.906129 5.567440 5.918842 19 H 4.625827 3.906096 1.084166 2.479123 4.776952 11 12 13 14 15 11 H 0.000000 12 H 2.494900 0.000000 13 H 5.569744 3.711109 0.000000 14 H 6.026179 4.954901 2.151709 0.000000 15 S 5.667826 4.400058 2.475947 2.476205 0.000000 16 O 7.008926 5.501017 2.708099 2.708441 1.424117 17 O 5.319852 4.438258 3.674370 3.674717 1.422158 18 H 4.777497 2.479688 1.794870 3.727041 3.020360 19 H 5.918372 5.567135 3.727246 1.794859 3.021264 16 17 18 19 16 O 0.000000 17 O 2.579326 0.000000 18 H 3.604723 3.667002 0.000000 19 H 3.605533 3.668336 4.958877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650300 -0.733714 -0.658729 2 6 0 0.650558 0.734447 -0.658098 3 6 0 1.796072 1.415356 -0.058152 4 6 0 2.837243 0.725302 0.460245 5 6 0 2.837011 -0.726173 0.459657 6 6 0 1.795611 -1.415478 -0.059298 7 6 0 -0.472737 -1.419243 -1.024377 8 6 0 -0.471880 1.420565 -1.023162 9 1 0 1.779505 2.505271 -0.060363 10 1 0 3.699750 1.230179 0.894292 11 1 0 3.699358 -1.231677 0.893295 12 1 0 1.778709 -2.505388 -0.062370 13 1 0 -1.197983 -1.074786 -1.755004 14 1 0 -1.197318 1.076923 -1.753924 15 16 0 -1.810100 -0.000115 0.389922 16 8 0 -3.117126 0.000439 -0.175579 17 8 0 -1.404343 -0.001220 1.752968 18 1 0 -0.581559 -2.478846 -0.822163 19 1 0 -0.580189 2.480030 -0.820135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698422 0.7025353 0.6582583 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 337.4905723130 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) = 0.349995265441E-02 A.U. after 21 cycles NFock= 20 Conv=0.58D-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=5.94D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.59D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=5.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.75D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.73D-07 Max=2.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.62D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.21D-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 -- -1.17788 -1.10872 -1.09336 -1.03209 -0.99896 Alpha occ. eigenvalues -- -0.91193 -0.85738 -0.78164 -0.73626 -0.73053 Alpha occ. eigenvalues -- -0.64132 -0.62067 -0.60271 -0.55246 -0.55227 Alpha occ. eigenvalues -- -0.54186 -0.53777 -0.53225 -0.52042 -0.51036 Alpha occ. eigenvalues -- -0.48256 -0.46633 -0.44251 -0.43339 -0.43031 Alpha occ. eigenvalues -- -0.41472 -0.40187 -0.33020 -0.32999 Alpha virt. eigenvalues -- -0.05222 -0.01487 0.01789 0.02743 0.04265 Alpha virt. eigenvalues -- 0.08163 0.10406 0.12900 0.13307 0.14597 Alpha virt. eigenvalues -- 0.15834 0.17121 0.17758 0.18407 0.19721 Alpha virt. eigenvalues -- 0.19777 0.20277 0.20419 0.20847 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21491 0.22105 0.29377 0.29857 Alpha virt. eigenvalues -- 0.30498 0.30874 0.34228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173760 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124117 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124099 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173768 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.404523 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.404488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844128 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849604 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849604 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.823604 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823603 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.719733 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.657830 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628912 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834352 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834346 Mulliken charges: 1 1 C 0.057315 2 C 0.057281 3 C -0.173760 4 C -0.124117 5 C -0.124099 6 C -0.173768 7 C -0.404523 8 C -0.404488 9 H 0.155872 10 H 0.150396 11 H 0.150396 12 H 0.155874 13 H 0.176396 14 H 0.176397 15 S 1.280267 16 O -0.657830 17 O -0.628912 18 H 0.165648 19 H 0.165654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057315 2 C 0.057281 3 C -0.017888 4 C 0.026279 5 C 0.026298 6 C -0.017894 7 C -0.062479 8 C -0.062437 15 S 1.280267 16 O -0.657830 17 O -0.628912 APT charges: 1 1 C 0.057315 2 C 0.057281 3 C -0.173760 4 C -0.124117 5 C -0.124099 6 C -0.173768 7 C -0.404523 8 C -0.404488 9 H 0.155872 10 H 0.150396 11 H 0.150396 12 H 0.155874 13 H 0.176396 14 H 0.176397 15 S 1.280267 16 O -0.657830 17 O -0.628912 18 H 0.165648 19 H 0.165654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057315 2 C 0.057281 3 C -0.017888 4 C 0.026279 5 C 0.026298 6 C -0.017894 7 C -0.062479 8 C -0.062437 15 S 1.280267 16 O -0.657830 17 O -0.628912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2692 Y= 0.0014 Z= -1.9050 Tot= 3.7837 N-N= 3.374905723130D+02 E-N=-6.030921882595D+02 KE=-3.433651284450D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.513 -0.017 79.632 31.921 -0.004 56.408 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 -0.000116951 -0.000042275 -0.000027070 2 6 0.000133342 -0.000176914 0.000046308 3 6 -0.000019735 0.000043786 -0.000013660 4 6 0.000020764 -0.000003980 0.000005955 5 6 0.000012914 0.000004134 0.000002953 6 6 -0.000070844 -0.000039460 -0.000042022 7 6 0.003304627 -0.003370645 -0.003282202 8 6 0.003016369 0.003542585 -0.003383615 9 1 0.000002356 -0.000011975 0.000011470 10 1 0.000007143 -0.000003440 0.000001773 11 1 0.000005808 0.000002958 0.000001471 12 1 -0.000001496 0.000014849 0.000010007 13 1 0.000019291 0.000023578 -0.000012041 14 1 -0.000017091 -0.000020843 -0.000020552 15 16 -0.006256986 0.000004508 0.006704332 16 8 -0.000131453 -0.000000636 -0.000054497 17 8 0.000019889 0.000000317 0.000090426 18 1 0.000049762 0.000019603 -0.000019538 19 1 0.000022292 0.000013850 -0.000019500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704332 RMS 0.001624186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004204181 RMS 0.000647853 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 --- -0.02055 0.00499 0.00577 0.00685 0.00817 Eigenvalues --- 0.00859 0.01051 0.01332 0.01494 0.01595 Eigenvalues --- 0.01711 0.01960 0.02009 0.02225 0.02300 Eigenvalues --- 0.02549 0.02864 0.03011 0.03175 0.03491 Eigenvalues --- 0.03539 0.04222 0.06501 0.07905 0.10149 Eigenvalues --- 0.10359 0.10914 0.11042 0.11055 0.11425 Eigenvalues --- 0.14743 0.14838 0.15965 0.22856 0.23481 Eigenvalues --- 0.25890 0.26180 0.26995 0.27107 0.27497 Eigenvalues --- 0.27973 0.30194 0.36846 0.38595 0.42245 Eigenvalues --- 0.49990 0.52623 0.57594 0.61783 0.64519 Eigenvalues --- 0.70856 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.51333 -0.51318 0.30661 -0.30639 0.24317 D22 R20 R19 A29 A41 1 -0.24305 -0.13075 -0.13074 0.10327 -0.08629 RFO step: Lambda0=1.572932249D-03 Lambda=-3.58888868D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02731785 RMS(Int)= 0.00090461 Iteration 2 RMS(Cart)= 0.00080559 RMS(Int)= 0.00029977 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00029977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77442 0.00072 0.00000 -0.01741 -0.01774 2.75668 R2 2.76175 -0.00007 0.00000 -0.00847 -0.00852 2.75323 R3 2.58061 0.00023 0.00000 0.01777 0.01766 2.59827 R4 2.76170 -0.00001 0.00000 -0.00840 -0.00845 2.75325 R5 2.57994 0.00058 0.00000 0.01839 0.01828 2.59822 R6 2.55564 0.00006 0.00000 0.00501 0.00506 2.56070 R7 2.05988 -0.00001 0.00000 -0.00031 -0.00031 2.05957 R8 2.74289 0.00006 0.00000 -0.00691 -0.00680 2.73609 R9 2.05904 0.00000 0.00000 -0.00010 -0.00010 2.05893 R10 2.55565 0.00006 0.00000 0.00499 0.00505 2.56070 R11 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05893 R12 2.05989 -0.00001 0.00000 -0.00032 -0.00032 2.05957 R13 2.05142 -0.00005 0.00000 0.00064 0.00087 2.05229 R14 4.55213 0.00420 0.00000 -0.10497 -0.10520 4.44693 R15 2.04884 -0.00003 0.00000 0.00000 0.00000 2.04884 R16 2.05135 -0.00005 0.00000 0.00070 0.00094 2.05228 R17 4.55340 0.00418 0.00000 -0.10609 -0.10633 4.44707 R18 2.04878 0.00001 0.00000 0.00006 0.00006 2.04884 R19 4.67886 0.00108 0.00000 -0.00506 -0.00481 4.67405 R20 4.67935 0.00110 0.00000 -0.00549 -0.00524 4.67411 R21 2.69119 0.00014 0.00000 0.00433 0.00433 2.69552 R22 2.68749 0.00009 0.00000 0.00494 0.00494 2.69243 A1 2.05577 -0.00005 0.00000 0.00372 0.00385 2.05962 A2 2.09700 0.00013 0.00000 -0.00792 -0.00878 2.08823 A3 2.11779 -0.00005 0.00000 0.00132 0.00190 2.11968 A4 2.05583 -0.00005 0.00000 0.00364 0.00377 2.05960 A5 2.09705 0.00007 0.00000 -0.00793 -0.00878 2.08827 A6 2.11770 0.00002 0.00000 0.00139 0.00197 2.11967 A7 2.12126 -0.00002 0.00000 -0.00253 -0.00268 2.11858 A8 2.04106 0.00002 0.00000 0.00375 0.00382 2.04488 A9 2.12077 0.00000 0.00000 -0.00126 -0.00119 2.11958 A10 2.10595 0.00007 0.00000 -0.00125 -0.00124 2.10471 A11 2.12432 -0.00003 0.00000 -0.00169 -0.00170 2.12263 A12 2.05291 -0.00004 0.00000 0.00294 0.00293 2.05584 A13 2.10595 0.00008 0.00000 -0.00125 -0.00124 2.10470 A14 2.05291 -0.00004 0.00000 0.00294 0.00294 2.05584 A15 2.12433 -0.00003 0.00000 -0.00169 -0.00170 2.12263 A16 2.12126 -0.00001 0.00000 -0.00254 -0.00269 2.11857 A17 2.04107 0.00001 0.00000 0.00374 0.00382 2.04489 A18 2.12075 0.00000 0.00000 -0.00124 -0.00117 2.11958 A19 2.17771 0.00007 0.00000 -0.01015 -0.01128 2.16643 A20 1.57442 0.00079 0.00000 0.02667 0.02701 1.60143 A21 2.12141 0.00008 0.00000 -0.00749 -0.00748 2.11394 A22 1.94828 0.00003 0.00000 0.00197 0.00132 1.94960 A23 1.99383 -0.00020 0.00000 -0.02161 -0.02178 1.97205 A24 2.17772 0.00006 0.00000 -0.01011 -0.01124 2.16648 A25 1.57428 0.00073 0.00000 0.02675 0.02709 1.60137 A26 2.12136 0.00014 0.00000 -0.00743 -0.00741 2.11395 A27 1.94836 0.00000 0.00000 0.00188 0.00123 1.94959 A28 1.99420 -0.00020 0.00000 -0.02201 -0.02218 1.97202 A29 1.26054 -0.00091 0.00000 0.02441 0.02388 1.28442 A30 1.17075 -0.00050 0.00000 0.02155 0.02179 1.19254 A31 1.85108 0.00024 0.00000 0.02671 0.02635 1.87743 A32 1.98653 0.00004 0.00000 -0.00765 -0.00748 1.97904 A33 1.17078 -0.00052 0.00000 0.02151 0.02174 1.19252 A34 1.85107 0.00022 0.00000 0.02675 0.02639 1.87745 A35 1.98676 0.00006 0.00000 -0.00801 -0.00785 1.97892 A36 0.89897 -0.00009 0.00000 0.01770 0.01878 0.91775 A37 1.45360 0.00031 0.00000 0.02762 0.02753 1.48112 A38 2.43322 -0.00020 0.00000 -0.00344 -0.00375 2.42947 A39 1.45369 0.00028 0.00000 0.02754 0.02745 1.48114 A40 2.43338 -0.00018 0.00000 -0.00373 -0.00405 2.42933 A41 2.26847 -0.00004 0.00000 -0.03199 -0.03203 2.23644 D1 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D2 -2.97392 -0.00023 0.00000 0.01887 0.01865 -2.95527 D3 2.97385 0.00022 0.00000 -0.01893 -0.01871 2.95514 D4 -0.00010 -0.00001 0.00000 0.00001 0.00001 -0.00009 D5 -0.02040 0.00007 0.00000 -0.00572 -0.00574 -0.02614 D6 3.13599 0.00007 0.00000 -0.00260 -0.00262 3.13337 D7 -2.99211 -0.00018 0.00000 0.01430 0.01433 -2.97778 D8 0.16428 -0.00018 0.00000 0.01742 0.01745 0.18173 D9 0.55584 -0.00105 0.00000 0.10858 0.10811 0.66395 D10 -0.81814 0.00008 0.00000 0.03275 0.03255 -0.78559 D11 -2.89411 -0.00025 0.00000 0.04299 0.04282 -2.85129 D12 -2.75959 -0.00082 0.00000 0.08923 0.08895 -2.67064 D13 2.14961 0.00031 0.00000 0.01340 0.01339 2.16300 D14 0.07364 -0.00002 0.00000 0.02364 0.02367 0.09730 D15 0.02034 -0.00007 0.00000 0.00583 0.00585 0.02619 D16 -3.13604 -0.00007 0.00000 0.00270 0.00271 -3.13333 D17 2.99220 0.00017 0.00000 -0.01429 -0.01431 2.97789 D18 -0.16418 0.00017 0.00000 -0.01742 -0.01745 -0.18162 D19 -0.55552 0.00107 0.00000 -0.10874 -0.10827 -0.66379 D20 0.81796 -0.00007 0.00000 -0.03249 -0.03229 0.78567 D21 2.89426 0.00025 0.00000 -0.04313 -0.04297 2.85129 D22 2.75976 0.00084 0.00000 -0.08929 -0.08901 2.67076 D23 -2.14994 -0.00030 0.00000 -0.01304 -0.01303 -2.16297 D24 -0.07364 0.00002 0.00000 -0.02368 -0.02371 -0.09735 D25 -0.02093 0.00007 0.00000 -0.00590 -0.00590 -0.02683 D26 3.12477 0.00002 0.00000 -0.00491 -0.00491 3.11986 D27 3.13612 0.00006 0.00000 -0.00266 -0.00267 3.13345 D28 -0.00137 0.00002 0.00000 -0.00168 -0.00168 -0.00305 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D30 -3.13765 -0.00004 0.00000 0.00094 0.00094 -3.13670 D31 3.13764 0.00005 0.00000 -0.00097 -0.00097 3.13667 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 0.02096 -0.00007 0.00000 0.00587 0.00588 0.02684 D34 -3.13610 -0.00007 0.00000 0.00265 0.00266 -3.13344 D35 -3.12475 -0.00002 0.00000 0.00489 0.00489 -3.11986 D36 0.00138 -0.00002 0.00000 0.00167 0.00167 0.00305 D37 0.89644 -0.00056 0.00000 -0.02125 -0.02135 0.87509 D38 1.36454 -0.00059 0.00000 -0.02119 -0.02145 1.34308 D39 2.67880 -0.00059 0.00000 0.00587 0.00621 2.68501 D40 -1.00252 -0.00029 0.00000 -0.02253 -0.02252 -1.02504 D41 3.08037 -0.00009 0.00000 -0.02201 -0.02227 3.05810 D42 -2.73472 -0.00013 0.00000 -0.02194 -0.02236 -2.75709 D43 -1.42046 -0.00013 0.00000 0.00512 0.00529 -1.41516 D44 1.18140 0.00018 0.00000 -0.02328 -0.02343 1.15797 D45 -0.89661 0.00061 0.00000 0.02141 0.02150 -0.87511 D46 -1.36481 0.00065 0.00000 0.02144 0.02170 -1.34311 D47 -2.67898 0.00062 0.00000 -0.00567 -0.00601 -2.68499 D48 1.00205 0.00032 0.00000 0.02316 0.02313 1.02518 D49 -3.08051 0.00011 0.00000 0.02216 0.02242 -3.05809 D50 2.73447 0.00015 0.00000 0.02220 0.02262 2.75709 D51 1.42030 0.00012 0.00000 -0.00492 -0.00509 1.41521 D52 -1.18186 -0.00018 0.00000 0.02391 0.02405 -1.15780 Item Value Threshold Converged? Maximum Force 0.004204 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.128750 0.001800 NO RMS Displacement 0.027325 0.001200 NO Predicted change in Energy= 6.600140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470964 0.143921 0.007436 2 6 0 0.471143 1.602694 0.008102 3 6 0 1.613607 2.286421 0.599726 4 6 0 2.663016 1.596455 1.108536 5 6 0 2.662846 0.148577 1.107840 6 6 0 1.613263 -0.540649 0.598382 7 6 0 -0.673770 -0.535895 -0.335933 8 6 0 -0.673345 2.283147 -0.334733 9 1 0 1.595828 3.376154 0.599978 10 1 0 3.528206 2.104144 1.533737 11 1 0 3.527920 -0.359726 1.532540 12 1 0 1.595222 -1.630377 0.597591 13 1 0 -1.357406 -0.221504 -1.119034 14 1 0 -1.357107 1.969640 -1.118075 15 16 0 -1.999084 0.873190 1.004077 16 8 0 -3.316380 0.873578 0.456930 17 8 0 -1.616352 0.872671 2.376480 18 1 0 -0.795275 -1.586076 -0.095428 19 1 0 -0.794581 3.333138 -0.093274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458773 0.000000 3 C 2.499349 1.456957 0.000000 4 C 2.850854 2.452611 1.355064 0.000000 5 C 2.452602 2.850866 2.435048 1.447879 0.000000 6 C 1.456949 2.499357 2.827070 2.435046 1.355066 7 C 1.374943 2.450051 3.751402 4.215157 3.699457 8 C 2.450062 1.374920 2.470501 3.699442 4.215160 9 H 3.473292 2.181833 1.089878 2.136551 3.437107 10 H 3.939390 3.453208 2.138057 1.089540 2.180477 11 H 3.453199 3.939402 3.396591 2.180477 1.089539 12 H 2.181828 3.473298 3.916842 3.437106 2.136552 13 H 2.178395 2.818107 4.250970 4.942756 4.610678 14 H 2.818132 2.178399 3.446205 4.610689 4.942771 15 S 2.761569 2.761551 3.900290 4.719026 4.719049 16 O 3.883094 3.883090 5.130428 6.058079 6.058090 17 O 3.240422 3.240337 3.948187 4.521564 4.521648 18 H 2.146354 3.432607 4.613262 4.851579 4.051601 19 H 3.432616 2.146340 2.715739 4.051592 4.851588 6 7 8 9 10 6 C 0.000000 7 C 2.470523 0.000000 8 C 3.751413 2.819042 0.000000 9 H 3.916842 4.618564 2.686540 0.000000 10 H 3.396590 5.303025 4.601766 2.494794 0.000000 11 H 2.138059 4.601785 5.303028 4.308068 2.463870 12 H 1.089878 2.686574 4.618581 5.006532 4.308068 13 H 3.446193 1.086024 2.712258 4.961828 6.026196 14 H 4.250985 2.712269 1.086021 3.694565 5.560259 15 S 3.900331 2.353212 2.353290 4.399036 5.687418 16 O 5.130441 3.098167 3.098266 5.514811 7.037198 17 O 3.948356 3.198391 3.198341 4.443140 5.356605 18 H 2.715759 1.084198 3.878533 5.551999 5.913070 19 H 4.613277 3.878518 1.084197 2.489278 4.779548 11 12 13 14 15 11 H 0.000000 12 H 2.494797 0.000000 13 H 5.560249 3.694555 0.000000 14 H 6.026209 4.961842 2.191145 0.000000 15 S 5.687454 4.399104 2.473400 2.473432 0.000000 16 O 7.037217 5.514836 2.742344 2.742398 1.426408 17 O 5.356732 4.443411 3.671906 3.671848 1.424772 18 H 4.779564 2.489320 1.796056 3.742270 2.950603 19 H 5.913082 5.552021 3.742251 1.796045 2.950653 16 17 18 19 16 O 0.000000 17 O 2.564131 0.000000 18 H 3.565245 3.581890 0.000000 19 H 3.565338 3.581745 4.919215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656397 -0.729438 -0.644944 2 6 0 0.656374 0.729335 -0.645034 3 6 0 1.801952 1.413527 -0.060006 4 6 0 2.854219 0.723970 0.443427 5 6 0 2.854250 -0.723908 0.443481 6 6 0 1.802001 -1.413543 -0.059885 7 6 0 -0.490096 -1.409591 -0.981710 8 6 0 -0.490064 1.409451 -0.981971 9 1 0 1.784020 2.503257 -0.060220 10 1 0 3.721644 1.232000 0.863639 11 1 0 3.721701 -1.231870 0.863718 12 1 0 1.784110 -2.503275 -0.060015 13 1 0 -1.178040 -1.095701 -1.761232 14 1 0 -1.178046 1.095444 -1.761408 15 16 0 -1.808279 0.000004 0.364782 16 8 0 -3.128541 -0.000075 -0.175169 17 8 0 -1.418065 0.000249 1.735077 18 1 0 -0.610139 -2.459665 -0.740003 19 1 0 -0.610130 2.459551 -0.740397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160452 0.7019072 0.6547203 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 337.8773474286 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000277 -0.000049 Ang= 0.05 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) = 0.395221794724E-02 A.U. after 17 cycles NFock= 16 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 0.002122923 0.001669748 0.000926063 2 6 0.002145457 -0.001677032 0.000925187 3 6 -0.000728410 -0.000029601 -0.000621179 4 6 0.000393038 -0.000836199 0.000162227 5 6 0.000392879 0.000835893 0.000162865 6 6 -0.000727568 0.000029738 -0.000619633 7 6 -0.003084202 -0.000205455 0.000769461 8 6 -0.003105343 0.000210845 0.000772143 9 1 -0.000009948 -0.000015217 0.000013081 10 1 -0.000020926 -0.000012333 0.000012892 11 1 -0.000020866 0.000012287 0.000012894 12 1 -0.000010066 0.000015258 0.000013026 13 1 0.000265243 -0.000105996 -0.000429221 14 1 0.000267318 0.000105500 -0.000431150 15 16 0.001834801 0.000002823 -0.001297258 16 8 0.000254316 -0.000000444 0.000018663 17 8 -0.000141296 -0.000001741 -0.000246930 18 1 0.000085671 -0.000065754 -0.000070863 19 1 0.000086976 0.000067679 -0.000072267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105343 RMS 0.000900405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016728 RMS 0.000373336 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 --- -0.03192 0.00499 0.00577 0.00687 0.00816 Eigenvalues --- 0.00858 0.01051 0.01331 0.01595 0.01598 Eigenvalues --- 0.01716 0.01960 0.02036 0.02225 0.02300 Eigenvalues --- 0.02548 0.02864 0.03011 0.03167 0.03489 Eigenvalues --- 0.03560 0.04277 0.06490 0.07885 0.10130 Eigenvalues --- 0.10358 0.10914 0.11041 0.11054 0.11418 Eigenvalues --- 0.14743 0.14836 0.15958 0.22844 0.23470 Eigenvalues --- 0.25887 0.26179 0.26987 0.27104 0.27496 Eigenvalues --- 0.27973 0.30177 0.36713 0.38594 0.42242 Eigenvalues --- 0.49990 0.52618 0.57588 0.61623 0.64518 Eigenvalues --- 0.70850 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52124 -0.52113 -0.30114 0.30113 -0.24745 D12 R20 R19 A29 R1 1 0.24745 -0.11462 -0.11454 0.10709 -0.08315 RFO step: Lambda0=1.839788459D-04 Lambda=-5.83042178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693029 RMS(Int)= 0.00005249 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75668 -0.00102 0.00000 0.00261 0.00259 2.75927 R2 2.75323 -0.00055 0.00000 0.00092 0.00092 2.75415 R3 2.59827 0.00200 0.00000 -0.00174 -0.00175 2.59651 R4 2.75325 -0.00055 0.00000 0.00090 0.00090 2.75415 R5 2.59822 0.00202 0.00000 -0.00171 -0.00172 2.59650 R6 2.56070 0.00042 0.00000 -0.00043 -0.00042 2.56028 R7 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R8 2.73609 -0.00072 0.00000 0.00032 0.00032 2.73642 R9 2.05893 -0.00002 0.00000 -0.00001 -0.00001 2.05892 R10 2.56070 0.00042 0.00000 -0.00043 -0.00043 2.56028 R11 2.05893 -0.00002 0.00000 -0.00001 -0.00001 2.05892 R12 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R13 2.05229 0.00005 0.00000 -0.00032 -0.00031 2.05198 R14 4.44693 -0.00118 0.00000 0.03458 0.03458 4.48151 R15 2.04884 0.00004 0.00000 -0.00042 -0.00042 2.04842 R16 2.05228 0.00005 0.00000 -0.00032 -0.00031 2.05197 R17 4.44707 -0.00118 0.00000 0.03454 0.03454 4.48161 R18 2.04884 0.00004 0.00000 -0.00041 -0.00041 2.04842 R19 4.67405 -0.00005 0.00000 0.01419 0.01420 4.68825 R20 4.67411 -0.00004 0.00000 0.01414 0.01415 4.68826 R21 2.69552 -0.00024 0.00000 -0.00159 -0.00159 2.69393 R22 2.69243 -0.00028 0.00000 -0.00197 -0.00197 2.69046 A1 2.05962 0.00012 0.00000 -0.00068 -0.00068 2.05894 A2 2.08823 -0.00009 0.00000 0.00371 0.00365 2.09188 A3 2.11968 -0.00003 0.00000 -0.00150 -0.00148 2.11820 A4 2.05960 0.00013 0.00000 -0.00067 -0.00066 2.05894 A5 2.08827 -0.00010 0.00000 0.00367 0.00361 2.09188 A6 2.11967 -0.00003 0.00000 -0.00149 -0.00147 2.11820 A7 2.11858 0.00002 0.00000 0.00062 0.00062 2.11920 A8 2.04488 -0.00001 0.00000 -0.00048 -0.00048 2.04440 A9 2.11958 -0.00001 0.00000 -0.00013 -0.00012 2.11946 A10 2.10471 -0.00014 0.00000 0.00007 0.00007 2.10477 A11 2.12263 0.00008 0.00000 0.00015 0.00015 2.12278 A12 2.05584 0.00007 0.00000 -0.00022 -0.00022 2.05562 A13 2.10470 -0.00014 0.00000 0.00007 0.00007 2.10477 A14 2.05584 0.00007 0.00000 -0.00022 -0.00022 2.05562 A15 2.12263 0.00008 0.00000 0.00015 0.00015 2.12278 A16 2.11857 0.00002 0.00000 0.00063 0.00062 2.11919 A17 2.04489 -0.00001 0.00000 -0.00049 -0.00048 2.04440 A18 2.11958 -0.00001 0.00000 -0.00013 -0.00012 2.11946 A19 2.16643 -0.00030 0.00000 0.00065 0.00059 2.16702 A20 1.60143 -0.00029 0.00000 -0.00863 -0.00861 1.59282 A21 2.11394 -0.00004 0.00000 0.00154 0.00155 2.11549 A22 1.94960 0.00018 0.00000 0.00158 0.00155 1.95116 A23 1.97205 0.00023 0.00000 0.00723 0.00721 1.97926 A24 2.16648 -0.00030 0.00000 0.00061 0.00055 2.16703 A25 1.60137 -0.00029 0.00000 -0.00859 -0.00857 1.59280 A26 2.11395 -0.00004 0.00000 0.00153 0.00154 2.11549 A27 1.94959 0.00018 0.00000 0.00158 0.00156 1.95115 A28 1.97202 0.00023 0.00000 0.00729 0.00727 1.97929 A29 1.28442 0.00055 0.00000 -0.00669 -0.00672 1.27770 A30 1.19254 0.00025 0.00000 -0.00726 -0.00724 1.18529 A31 1.87743 -0.00021 0.00000 -0.01058 -0.01062 1.86681 A32 1.97904 0.00002 0.00000 0.00479 0.00480 1.98384 A33 1.19252 0.00025 0.00000 -0.00726 -0.00723 1.18529 A34 1.87745 -0.00021 0.00000 -0.01061 -0.01064 1.86681 A35 1.97892 0.00002 0.00000 0.00497 0.00498 1.98389 A36 0.91775 0.00004 0.00000 -0.00649 -0.00643 0.91132 A37 1.48112 -0.00014 0.00000 -0.01001 -0.01003 1.47109 A38 2.42947 0.00008 0.00000 0.00279 0.00278 2.43225 A39 1.48114 -0.00014 0.00000 -0.01003 -0.01005 1.47109 A40 2.42933 0.00008 0.00000 0.00298 0.00297 2.43230 A41 2.23644 0.00004 0.00000 0.00962 0.00962 2.24606 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D2 -2.95527 0.00002 0.00000 -0.00874 -0.00876 -2.96403 D3 2.95514 -0.00002 0.00000 0.00887 0.00889 2.96404 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -0.02614 -0.00001 0.00000 0.00089 0.00089 -0.02525 D6 3.13337 -0.00002 0.00000 0.00003 0.00003 3.13340 D7 -2.97778 0.00002 0.00000 -0.00869 -0.00868 -2.98646 D8 0.18173 0.00000 0.00000 -0.00955 -0.00954 0.17219 D9 0.66395 0.00049 0.00000 -0.02573 -0.02575 0.63820 D10 -0.78559 0.00005 0.00000 -0.00934 -0.00937 -0.79496 D11 -2.85129 -0.00001 0.00000 -0.01267 -0.01269 -2.86397 D12 -2.67064 0.00049 0.00000 -0.01648 -0.01648 -2.68712 D13 2.16300 0.00005 0.00000 -0.00009 -0.00010 2.16290 D14 0.09730 -0.00001 0.00000 -0.00342 -0.00342 0.09389 D15 0.02619 0.00001 0.00000 -0.00095 -0.00095 0.02524 D16 -3.13333 0.00002 0.00000 -0.00009 -0.00009 -3.13341 D17 2.97789 -0.00002 0.00000 0.00857 0.00857 2.98645 D18 -0.18162 -0.00001 0.00000 0.00944 0.00943 -0.17220 D19 -0.66379 -0.00050 0.00000 0.02560 0.02562 -0.63817 D20 0.78567 -0.00006 0.00000 0.00924 0.00926 0.79493 D21 2.85129 0.00001 0.00000 0.01267 0.01268 2.86397 D22 2.67076 -0.00049 0.00000 0.01640 0.01640 2.68715 D23 -2.16297 -0.00005 0.00000 0.00003 0.00004 -2.16293 D24 -0.09735 0.00001 0.00000 0.00346 0.00346 -0.09390 D25 -0.02683 0.00000 0.00000 0.00094 0.00093 -0.02590 D26 3.11986 0.00002 0.00000 0.00093 0.00093 3.12079 D27 3.13345 -0.00002 0.00000 0.00004 0.00003 3.13348 D28 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00301 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13670 0.00002 0.00000 0.00001 0.00002 -3.13668 D31 3.13667 -0.00002 0.00000 0.00002 0.00002 3.13669 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.02684 0.00000 0.00000 -0.00094 -0.00093 0.02590 D34 -3.13344 0.00002 0.00000 -0.00004 -0.00004 -3.13348 D35 -3.11986 -0.00002 0.00000 -0.00093 -0.00093 -3.12079 D36 0.00305 0.00000 0.00000 -0.00004 -0.00004 0.00301 D37 0.87509 0.00025 0.00000 0.00562 0.00560 0.88069 D38 1.34308 0.00017 0.00000 0.00444 0.00443 1.34751 D39 2.68501 0.00021 0.00000 -0.00507 -0.00502 2.67999 D40 -1.02504 0.00003 0.00000 0.00331 0.00332 -1.02173 D41 3.05810 0.00012 0.00000 0.00513 0.00510 3.06320 D42 -2.75709 0.00004 0.00000 0.00395 0.00392 -2.75316 D43 -1.41516 0.00009 0.00000 -0.00556 -0.00552 -1.42069 D44 1.15797 -0.00009 0.00000 0.00282 0.00281 1.16078 D45 -0.87511 -0.00024 0.00000 -0.00560 -0.00558 -0.88069 D46 -1.34311 -0.00016 0.00000 -0.00441 -0.00440 -1.34752 D47 -2.68499 -0.00021 0.00000 0.00506 0.00501 -2.67999 D48 1.02518 -0.00003 0.00000 -0.00352 -0.00352 1.02166 D49 -3.05809 -0.00012 0.00000 -0.00514 -0.00511 -3.06320 D50 2.75709 -0.00004 0.00000 -0.00396 -0.00393 2.75316 D51 1.41521 -0.00009 0.00000 0.00551 0.00548 1.42069 D52 -1.15780 0.00009 0.00000 -0.00306 -0.00305 -1.16085 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.032988 0.001800 NO RMS Displacement 0.006933 0.001200 NO Predicted change in Energy= 6.332044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468529 0.143253 0.009025 2 6 0 0.468733 1.603396 0.009675 3 6 0 1.612532 2.286486 0.600629 4 6 0 2.661707 1.596550 1.109366 5 6 0 2.661501 0.148501 1.108726 6 6 0 1.612131 -0.540686 0.599377 7 6 0 -0.670296 -0.540443 -0.342473 8 6 0 -0.669895 2.287724 -0.341208 9 1 0 1.594981 3.376244 0.600903 10 1 0 3.527001 2.104021 1.534598 11 1 0 3.526650 -0.359592 1.533511 12 1 0 1.594268 -1.630438 0.598688 13 1 0 -1.361115 -0.217662 -1.115565 14 1 0 -1.360830 1.965822 -1.114560 15 16 0 -2.002027 0.873175 1.018501 16 8 0 -3.313411 0.873602 0.459477 17 8 0 -1.619111 0.872441 2.389773 18 1 0 -0.786665 -1.593418 -0.112885 19 1 0 -0.785967 3.340526 -0.110679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460143 0.000000 3 C 2.500437 1.457435 0.000000 4 C 2.851816 2.453264 1.354840 0.000000 5 C 2.453262 2.851818 2.435052 1.448049 0.000000 6 C 1.457434 2.500438 2.827172 2.435052 1.354840 7 C 1.374014 2.453047 3.753969 4.216257 3.698851 8 C 2.453045 1.374008 2.469116 3.698846 4.216252 9 H 3.474398 2.181966 1.089899 2.136293 3.437102 10 H 3.940335 3.453842 2.137939 1.089533 2.180485 11 H 3.453840 3.940337 3.396445 2.180485 1.089533 12 H 2.181965 3.474399 3.916968 3.437103 2.136294 13 H 2.177742 2.816161 4.249549 4.942144 4.611181 14 H 2.816160 2.177741 3.447548 4.611183 4.942146 15 S 2.766853 2.766876 3.903473 4.720375 4.720358 16 O 3.878065 3.878083 5.126508 6.053680 6.053666 17 O 3.249295 3.249346 3.955259 4.526497 4.526456 18 H 2.146253 3.436664 4.617240 4.853974 4.051723 19 H 3.436662 2.146248 2.714730 4.051718 4.853968 6 7 8 9 10 6 C 0.000000 7 C 2.469121 0.000000 8 C 3.753964 2.828168 0.000000 9 H 3.916968 4.621891 2.683675 0.000000 10 H 3.396445 5.304140 4.600688 2.494602 0.000000 11 H 2.137939 4.600693 5.304134 4.307850 2.463613 12 H 1.089899 2.683678 4.621887 5.006683 4.307850 13 H 3.447545 1.085859 2.711895 4.959932 6.025551 14 H 4.249548 2.711885 1.085857 3.697150 5.561298 15 S 3.903435 2.371513 2.371568 4.402068 5.687837 16 O 5.126475 3.103015 3.103065 5.511400 7.032855 17 O 3.955169 3.218953 3.219052 4.449660 5.360092 18 H 2.714734 1.083978 3.889606 5.556912 5.915486 19 H 4.617235 3.889605 1.083978 2.485264 4.778868 11 12 13 14 15 11 H 0.000000 12 H 2.494603 0.000000 13 H 5.561294 3.697146 0.000000 14 H 6.025553 4.959931 2.183484 0.000000 15 S 5.687812 4.402006 2.480914 2.480920 0.000000 16 O 7.032833 5.511344 2.735521 2.735527 1.425565 17 O 5.360032 4.449516 3.679984 3.680020 1.423732 18 H 4.778873 2.485266 1.796682 3.741819 2.973419 19 H 5.915479 5.556906 3.741830 1.796679 2.973494 16 17 18 19 16 O 0.000000 17 O 2.568404 0.000000 18 H 3.577462 3.610640 0.000000 19 H 3.577536 3.610794 4.933944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655991 -0.730025 -0.645374 2 6 0 0.656014 0.730118 -0.645299 3 6 0 1.801660 1.413582 -0.058367 4 6 0 2.852584 0.723976 0.447197 5 6 0 2.852557 -0.724073 0.447127 6 6 0 1.801608 -1.413590 -0.058506 7 6 0 -0.483896 -1.414001 -0.992866 8 6 0 -0.483844 1.414167 -0.992715 9 1 0 1.783974 2.503338 -0.058465 10 1 0 3.719205 1.231722 0.869390 11 1 0 3.719157 -1.231892 0.869272 12 1 0 1.783879 -2.503345 -0.058708 13 1 0 -1.177287 -1.091609 -1.763815 14 1 0 -1.177271 1.091875 -1.763670 15 16 0 -1.811332 -0.000011 0.371913 16 8 0 -3.124543 0.000034 -0.182808 17 8 0 -1.423921 -0.000158 1.741921 18 1 0 -0.599379 -2.466899 -0.762483 19 1 0 -0.599291 2.467045 -0.762220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025262 0.7009003 0.6546067 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 337.6693261780 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000541 0.000006 Ang= -0.06 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) = 0.399887945355E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.000386017 -0.000321604 -0.000162547 2 6 -0.000382094 0.000319441 -0.000160973 3 6 0.000142358 0.000014261 0.000120911 4 6 -0.000071649 0.000159544 -0.000026990 5 6 -0.000071822 -0.000159507 -0.000027119 6 6 0.000142497 -0.000014369 0.000120842 7 6 0.000638617 -0.000018550 -0.000218096 8 6 0.000634787 0.000020662 -0.000218362 9 1 0.000001283 0.000002676 -0.000002429 10 1 0.000004370 0.000001759 -0.000002236 11 1 0.000004380 -0.000001768 -0.000002233 12 1 0.000001288 -0.000002685 -0.000002443 13 1 -0.000074480 0.000031102 0.000105506 14 1 -0.000074577 -0.000031325 0.000105168 15 16 -0.000444765 -0.000000487 0.000293915 16 8 -0.000059014 0.000000223 0.000005044 17 8 0.000043782 0.000000510 0.000040966 18 1 -0.000024401 0.000015550 0.000015527 19 1 -0.000024543 -0.000015433 0.000015550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638617 RMS 0.000183593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347837 RMS 0.000074629 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 --- -0.04088 0.00499 0.00577 0.00693 0.00824 Eigenvalues --- 0.00858 0.01051 0.01332 0.01577 0.01595 Eigenvalues --- 0.01728 0.01960 0.02132 0.02225 0.02301 Eigenvalues --- 0.02549 0.02864 0.03022 0.03188 0.03490 Eigenvalues --- 0.03578 0.04324 0.06495 0.07894 0.10177 Eigenvalues --- 0.10358 0.10914 0.11042 0.11055 0.11421 Eigenvalues --- 0.14743 0.14837 0.15963 0.22849 0.23474 Eigenvalues --- 0.25888 0.26179 0.26989 0.27105 0.27496 Eigenvalues --- 0.27973 0.30178 0.36709 0.38595 0.42241 Eigenvalues --- 0.49990 0.52617 0.57591 0.61606 0.64518 Eigenvalues --- 0.70850 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52520 -0.52501 0.29828 -0.29813 0.24556 D22 R19 R20 A29 R3 1 -0.24544 -0.11095 -0.11092 0.11053 0.09024 RFO step: Lambda0=7.766845173D-06 Lambda=-2.35431346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130538 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75927 0.00021 0.00000 -0.00054 -0.00054 2.75873 R2 2.75415 0.00011 0.00000 -0.00023 -0.00023 2.75392 R3 2.59651 -0.00035 0.00000 0.00049 0.00049 2.59700 R4 2.75415 0.00011 0.00000 -0.00023 -0.00023 2.75392 R5 2.59650 -0.00034 0.00000 0.00050 0.00050 2.59700 R6 2.56028 -0.00007 0.00000 0.00013 0.00013 2.56040 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73642 0.00014 0.00000 -0.00012 -0.00012 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56028 -0.00007 0.00000 0.00013 0.00013 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05198 0.00000 0.00000 0.00006 0.00006 2.05203 R14 4.48151 0.00029 0.00000 -0.00636 -0.00636 4.47515 R15 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R16 2.05197 0.00000 0.00000 0.00006 0.00006 2.05203 R17 4.48161 0.00029 0.00000 -0.00645 -0.00645 4.47517 R18 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R19 4.68825 0.00000 0.00000 -0.00288 -0.00288 4.68537 R20 4.68826 0.00000 0.00000 -0.00288 -0.00288 4.68537 R21 2.69393 0.00005 0.00000 0.00027 0.00027 2.69420 R22 2.69046 0.00005 0.00000 0.00036 0.00036 2.69083 A1 2.05894 -0.00002 0.00000 0.00015 0.00015 2.05909 A2 2.09188 0.00001 0.00000 -0.00069 -0.00069 2.09119 A3 2.11820 0.00001 0.00000 0.00029 0.00029 2.11850 A4 2.05894 -0.00002 0.00000 0.00015 0.00015 2.05909 A5 2.09188 0.00001 0.00000 -0.00069 -0.00069 2.09119 A6 2.11820 0.00001 0.00000 0.00029 0.00029 2.11849 A7 2.11920 -0.00001 0.00000 -0.00014 -0.00014 2.11905 A8 2.04440 0.00000 0.00000 0.00012 0.00012 2.04452 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 A10 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A11 2.12278 -0.00002 0.00000 -0.00004 -0.00004 2.12273 A12 2.05562 -0.00001 0.00000 0.00005 0.00005 2.05568 A13 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A14 2.05562 -0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12278 -0.00002 0.00000 -0.00004 -0.00004 2.12273 A16 2.11919 -0.00001 0.00000 -0.00014 -0.00014 2.11905 A17 2.04440 0.00000 0.00000 0.00012 0.00012 2.04452 A18 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 A19 2.16702 0.00007 0.00000 -0.00012 -0.00012 2.16690 A20 1.59282 0.00007 0.00000 0.00153 0.00153 1.59434 A21 2.11549 0.00000 0.00000 -0.00027 -0.00027 2.11522 A22 1.95116 -0.00004 0.00000 -0.00023 -0.00023 1.95093 A23 1.97926 -0.00005 0.00000 -0.00129 -0.00129 1.97797 A24 2.16703 0.00007 0.00000 -0.00012 -0.00013 2.16690 A25 1.59280 0.00007 0.00000 0.00154 0.00154 1.59434 A26 2.11549 0.00000 0.00000 -0.00027 -0.00027 2.11522 A27 1.95115 -0.00004 0.00000 -0.00023 -0.00023 1.95093 A28 1.97929 -0.00005 0.00000 -0.00132 -0.00132 1.97797 A29 1.27770 -0.00011 0.00000 0.00124 0.00124 1.27894 A30 1.18529 -0.00005 0.00000 0.00128 0.00128 1.18657 A31 1.86681 0.00005 0.00000 0.00252 0.00251 1.86932 A32 1.98384 -0.00001 0.00000 -0.00141 -0.00141 1.98243 A33 1.18529 -0.00005 0.00000 0.00129 0.00129 1.18657 A34 1.86681 0.00005 0.00000 0.00252 0.00251 1.86932 A35 1.98389 -0.00001 0.00000 -0.00146 -0.00146 1.98243 A36 0.91132 0.00000 0.00000 0.00107 0.00108 0.91240 A37 1.47109 0.00003 0.00000 0.00249 0.00249 1.47358 A38 2.43225 -0.00002 0.00000 -0.00100 -0.00100 2.43125 A39 1.47109 0.00003 0.00000 0.00249 0.00249 1.47358 A40 2.43230 -0.00002 0.00000 -0.00105 -0.00105 2.43125 A41 2.24606 -0.00001 0.00000 -0.00177 -0.00177 2.24429 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.96403 -0.00001 0.00000 0.00149 0.00149 -2.96253 D3 2.96404 0.00001 0.00000 -0.00151 -0.00151 2.96253 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02525 0.00000 0.00000 -0.00009 -0.00009 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D7 -2.98646 0.00000 0.00000 0.00153 0.00153 -2.98492 D8 0.17219 0.00000 0.00000 0.00163 0.00163 0.17382 D9 0.63820 -0.00012 0.00000 0.00449 0.00449 0.64269 D10 -0.79496 -0.00001 0.00000 0.00168 0.00167 -0.79329 D11 -2.86397 0.00000 0.00000 0.00228 0.00228 -2.86169 D12 -2.68712 -0.00012 0.00000 0.00292 0.00292 -2.68420 D13 2.16290 0.00000 0.00000 0.00011 0.00011 2.16301 D14 0.09389 0.00001 0.00000 0.00071 0.00071 0.09460 D15 0.02524 0.00000 0.00000 0.00010 0.00010 0.02534 D16 -3.13341 0.00000 0.00000 0.00001 0.00001 -3.13340 D17 2.98645 0.00000 0.00000 -0.00153 -0.00153 2.98493 D18 -0.17220 0.00000 0.00000 -0.00162 -0.00162 -0.17382 D19 -0.63817 0.00012 0.00000 -0.00452 -0.00452 -0.64268 D20 0.79493 0.00001 0.00000 -0.00165 -0.00165 0.79328 D21 2.86397 0.00000 0.00000 -0.00228 -0.00228 2.86169 D22 2.68715 0.00012 0.00000 -0.00294 -0.00294 2.68421 D23 -2.16293 0.00000 0.00000 -0.00008 -0.00008 -2.16301 D24 -0.09390 -0.00001 0.00000 -0.00071 -0.00071 -0.09460 D25 -0.02590 0.00000 0.00000 -0.00010 -0.00010 -0.02600 D26 3.12079 0.00000 0.00000 -0.00011 -0.00011 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02590 0.00000 0.00000 0.00010 0.00010 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12079 0.00000 0.00000 0.00011 0.00011 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D37 0.88069 -0.00005 0.00000 -0.00094 -0.00094 0.87975 D38 1.34751 -0.00003 0.00000 -0.00070 -0.00070 1.34681 D39 2.67999 -0.00004 0.00000 0.00146 0.00147 2.68145 D40 -1.02173 0.00000 0.00000 0.00000 0.00000 -1.02173 D41 3.06320 -0.00003 0.00000 -0.00084 -0.00084 3.06235 D42 -2.75316 -0.00001 0.00000 -0.00061 -0.00061 -2.75377 D43 -1.42069 -0.00001 0.00000 0.00156 0.00156 -1.41913 D44 1.16078 0.00003 0.00000 0.00009 0.00009 1.16087 D45 -0.88069 0.00005 0.00000 0.00093 0.00094 -0.87975 D46 -1.34752 0.00003 0.00000 0.00071 0.00071 -1.34681 D47 -2.67999 0.00004 0.00000 -0.00147 -0.00147 -2.68146 D48 1.02166 0.00000 0.00000 0.00007 0.00007 1.02173 D49 -3.06320 0.00003 0.00000 0.00084 0.00084 -3.06235 D50 2.75316 0.00001 0.00000 0.00061 0.00061 2.75377 D51 1.42069 0.00001 0.00000 -0.00156 -0.00156 1.41913 D52 -1.16085 -0.00003 0.00000 -0.00002 -0.00002 -1.16087 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005679 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy= 2.706994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469007 0.143388 0.008781 2 6 0 0.469205 1.603244 0.009439 3 6 0 1.612710 2.286474 0.600499 4 6 0 2.661911 1.596516 1.109332 5 6 0 2.661715 0.148529 1.108678 6 6 0 1.612327 -0.540684 0.599223 7 6 0 -0.670949 -0.539616 -0.341409 8 6 0 -0.670564 2.286873 -0.340136 9 1 0 1.595118 3.376223 0.600768 10 1 0 3.527150 2.104041 1.534613 11 1 0 3.526817 -0.359613 1.533500 12 1 0 1.594440 -1.630429 0.598508 13 1 0 -1.360437 -0.218199 -1.116298 14 1 0 -1.360143 1.966341 -1.115310 15 16 0 -2.001534 0.873192 1.015660 16 8 0 -3.314383 0.873620 0.459719 17 8 0 -1.617716 0.872524 2.386880 18 1 0 -0.788314 -1.592086 -0.109896 19 1 0 -0.787644 3.339165 -0.107673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851599 2.453114 1.354908 0.000000 5 C 2.453114 2.851600 2.435049 1.447987 0.000000 6 C 1.457311 2.500201 2.827158 2.435049 1.354908 7 C 1.374274 2.452528 3.753541 4.216120 3.699047 8 C 2.452528 1.374272 2.469440 3.699046 4.216119 9 H 3.474162 2.181927 1.089892 2.136362 3.437093 10 H 3.940122 3.453691 2.137974 1.089534 2.180464 11 H 3.453691 3.940122 3.396479 2.180464 1.089534 12 H 2.181927 3.474162 3.916946 3.437093 2.136362 13 H 2.177938 2.816474 4.249750 4.942257 4.611151 14 H 2.816475 2.177938 3.447367 4.611152 4.942257 15 S 2.765862 2.765864 3.902881 4.720137 4.720135 16 O 3.879514 3.879515 5.127594 6.054805 6.054804 17 O 3.246754 3.246755 3.952982 4.524544 4.524544 18 H 2.146348 3.435946 4.616579 4.853633 4.051835 19 H 3.435946 2.146347 2.715026 4.051834 4.853632 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753541 2.826490 0.000000 9 H 3.916946 4.621315 2.684269 0.000000 10 H 3.396479 5.304000 4.600969 2.494647 0.000000 11 H 2.137974 4.600970 5.304000 4.307891 2.463654 12 H 1.089892 2.684270 4.621315 5.006653 4.307891 13 H 3.447367 1.085890 2.711777 4.960190 6.025664 14 H 4.249750 2.711776 1.085889 3.696791 5.561177 15 S 3.902878 2.368146 2.368155 4.401501 5.687763 16 O 5.127591 3.102706 3.102714 5.512360 7.033911 17 O 3.952980 3.214665 3.214670 4.447585 5.358418 18 H 2.715027 1.084004 3.887570 5.556068 5.915149 19 H 4.616578 3.887569 1.084004 2.486125 4.779131 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561176 3.696790 0.000000 14 H 6.025665 4.960191 2.184539 0.000000 15 S 5.687762 4.401495 2.479392 2.479393 0.000000 16 O 7.033910 5.512356 2.737481 2.737482 1.425708 17 O 5.358418 4.447583 3.678060 3.678059 1.423925 18 H 4.779132 2.486126 1.796590 3.741690 2.969237 19 H 5.915149 5.556067 3.741691 1.796589 2.969247 16 17 18 19 16 O 0.000000 17 O 2.567611 0.000000 18 H 3.575638 3.605010 0.000000 19 H 3.575647 3.605015 4.931251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729926 -0.645251 2 6 0 0.656048 0.729930 -0.645249 3 6 0 1.801656 1.413578 -0.058764 4 6 0 2.852842 0.723990 0.446462 5 6 0 2.852840 -0.723997 0.446458 6 6 0 1.801653 -1.413580 -0.058770 7 6 0 -0.485115 -1.413240 -0.990881 8 6 0 -0.485109 1.413249 -0.990878 9 1 0 1.783918 2.503326 -0.058919 10 1 0 3.719592 1.231822 0.868285 11 1 0 3.719589 -1.231832 0.868279 12 1 0 1.783912 -2.503327 -0.058930 13 1 0 -1.177532 -1.092263 -1.763338 14 1 0 -1.177531 1.092276 -1.763331 15 16 0 -1.810822 -0.000002 0.370506 16 8 0 -3.125735 0.000001 -0.180535 17 8 0 -1.421893 -0.000002 1.740286 18 1 0 -0.601473 -2.465622 -0.758460 19 1 0 -0.601465 2.465630 -0.758452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052097 0.7011084 0.6546283 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 337.7100950929 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000140 -0.000004 Ang= 0.02 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) = 0.400173110893E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.000017136 -0.000014374 -0.000007447 2 6 -0.000016187 0.000013974 -0.000007225 3 6 0.000006308 0.000001170 0.000006160 4 6 -0.000002907 0.000007288 -0.000000980 5 6 -0.000002955 -0.000007290 -0.000000999 6 6 0.000006329 -0.000001189 0.000006209 7 6 0.000028401 -0.000001219 -0.000013323 8 6 0.000027382 0.000001449 -0.000013172 9 1 0.000000100 0.000000160 -0.000000170 10 1 0.000000229 0.000000081 -0.000000122 11 1 0.000000237 -0.000000083 -0.000000121 12 1 0.000000098 -0.000000152 -0.000000178 13 1 -0.000003191 0.000001142 0.000005367 14 1 -0.000003163 -0.000001182 0.000005183 15 16 -0.000018098 0.000000210 0.000016005 16 8 -0.000002701 -0.000000044 -0.000000129 17 8 0.000000595 -0.000000079 0.000002963 18 1 -0.000001694 0.000001133 0.000001023 19 1 -0.000001646 -0.000000995 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028401 RMS 0.000008324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014883 RMS 0.000003370 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 --- -0.03838 0.00499 0.00577 0.00686 0.00825 Eigenvalues --- 0.00858 0.01051 0.01332 0.01498 0.01595 Eigenvalues --- 0.01727 0.01960 0.02155 0.02225 0.02302 Eigenvalues --- 0.02549 0.02864 0.03025 0.03198 0.03490 Eigenvalues --- 0.03575 0.04300 0.06492 0.07893 0.10193 Eigenvalues --- 0.10359 0.10914 0.11041 0.11056 0.11421 Eigenvalues --- 0.14743 0.14838 0.15962 0.22848 0.23476 Eigenvalues --- 0.25889 0.26179 0.26991 0.27105 0.27496 Eigenvalues --- 0.27973 0.30184 0.36757 0.38594 0.42242 Eigenvalues --- 0.49990 0.52618 0.57590 0.61644 0.64518 Eigenvalues --- 0.70851 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52600 -0.52557 0.29669 -0.29644 0.24077 D22 R19 R20 A29 R3 1 -0.24060 -0.11816 -0.11797 0.10957 0.08774 RFO step: Lambda0=1.780597339D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006237 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 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47515 0.00001 0.00000 -0.00032 -0.00032 4.47483 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47517 0.00001 0.00000 -0.00033 -0.00033 4.47483 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68537 0.00000 0.00000 -0.00010 -0.00010 4.68527 R20 4.68537 0.00000 0.00000 -0.00011 -0.00011 4.68527 R21 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 R22 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59434 0.00000 0.00000 0.00006 0.00006 1.59441 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97797 0.00000 0.00000 -0.00009 -0.00009 1.97788 A24 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A25 1.59434 0.00000 0.00000 0.00007 0.00007 1.59441 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97797 0.00000 0.00000 -0.00009 -0.00009 1.97788 A29 1.27894 -0.00001 0.00000 0.00005 0.00005 1.27900 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A32 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A33 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A34 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A35 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A36 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 A37 1.47358 0.00000 0.00000 0.00007 0.00007 1.47365 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43126 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47365 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A41 2.24429 0.00000 0.00000 -0.00010 -0.00010 2.24418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96253 0.00000 0.00000 0.00009 0.00009 -2.96244 D3 2.96253 0.00000 0.00000 -0.00009 -0.00009 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98492 0.00000 0.00000 0.00010 0.00010 -2.98482 D8 0.17382 0.00000 0.00000 0.00011 0.00011 0.17393 D9 0.64269 -0.00001 0.00000 0.00022 0.00022 0.64291 D10 -0.79329 0.00000 0.00000 0.00006 0.00006 -0.79322 D11 -2.86169 0.00000 0.00000 0.00013 0.00013 -2.86156 D12 -2.68420 -0.00001 0.00000 0.00012 0.00012 -2.68408 D13 2.16301 0.00000 0.00000 -0.00003 -0.00003 2.16297 D14 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D17 2.98493 0.00000 0.00000 -0.00010 -0.00010 2.98482 D18 -0.17382 0.00000 0.00000 -0.00011 -0.00011 -0.17393 D19 -0.64268 0.00001 0.00000 -0.00023 -0.00023 -0.64291 D20 0.79328 0.00000 0.00000 -0.00006 -0.00006 0.79322 D21 2.86169 0.00000 0.00000 -0.00013 -0.00013 2.86156 D22 2.68421 0.00001 0.00000 -0.00013 -0.00013 2.68408 D23 -2.16301 0.00000 0.00000 0.00004 0.00004 -2.16297 D24 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68145 0.00000 0.00000 0.00006 0.00006 2.68151 D40 -1.02173 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D41 3.06235 0.00000 0.00000 -0.00003 -0.00003 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 -1.41913 0.00000 0.00000 0.00005 0.00005 -1.41908 D44 1.16087 0.00000 0.00000 -0.00004 -0.00004 1.16083 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68146 0.00000 0.00000 -0.00005 -0.00005 -2.68151 D48 1.02173 0.00000 0.00000 0.00003 0.00003 1.02176 D49 -3.06235 0.00000 0.00000 0.00003 0.00003 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41913 0.00000 0.00000 -0.00005 -0.00005 1.41908 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy= 6.703735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8163 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4127 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1542 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3491 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.193 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7799 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3291 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1543 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3489 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.193 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7799 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3292 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.278 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9857 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1044 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.585 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9856 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1044 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5848 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2766 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4299 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3006 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4298 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3003 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7406 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7405 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0236 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9591 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8235 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4519 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9629 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7935 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9312 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0237 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9589 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8229 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4518 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9628 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7939 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9313 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4204 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.406 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.636 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5408 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.46 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7796 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.31 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5132 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.406 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1665 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6361 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.541 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.46 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7796 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.31 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469007 0.143388 0.008781 2 6 0 0.469205 1.603244 0.009439 3 6 0 1.612710 2.286474 0.600499 4 6 0 2.661911 1.596516 1.109332 5 6 0 2.661715 0.148529 1.108678 6 6 0 1.612327 -0.540684 0.599223 7 6 0 -0.670949 -0.539616 -0.341409 8 6 0 -0.670564 2.286873 -0.340136 9 1 0 1.595118 3.376223 0.600768 10 1 0 3.527150 2.104041 1.534613 11 1 0 3.526817 -0.359613 1.533500 12 1 0 1.594440 -1.630429 0.598508 13 1 0 -1.360437 -0.218199 -1.116298 14 1 0 -1.360143 1.966341 -1.115310 15 16 0 -2.001534 0.873192 1.015660 16 8 0 -3.314383 0.873620 0.459719 17 8 0 -1.617716 0.872524 2.386880 18 1 0 -0.788314 -1.592086 -0.109896 19 1 0 -0.787644 3.339165 -0.107673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851599 2.453114 1.354908 0.000000 5 C 2.453114 2.851600 2.435049 1.447987 0.000000 6 C 1.457311 2.500201 2.827158 2.435049 1.354908 7 C 1.374274 2.452528 3.753541 4.216120 3.699047 8 C 2.452528 1.374272 2.469440 3.699046 4.216119 9 H 3.474162 2.181927 1.089892 2.136362 3.437093 10 H 3.940122 3.453691 2.137974 1.089534 2.180464 11 H 3.453691 3.940122 3.396479 2.180464 1.089534 12 H 2.181927 3.474162 3.916946 3.437093 2.136362 13 H 2.177938 2.816474 4.249750 4.942257 4.611151 14 H 2.816475 2.177938 3.447367 4.611152 4.942257 15 S 2.765862 2.765864 3.902881 4.720137 4.720135 16 O 3.879514 3.879515 5.127594 6.054805 6.054804 17 O 3.246754 3.246755 3.952982 4.524544 4.524544 18 H 2.146348 3.435946 4.616579 4.853633 4.051835 19 H 3.435946 2.146347 2.715026 4.051834 4.853632 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753541 2.826490 0.000000 9 H 3.916946 4.621315 2.684269 0.000000 10 H 3.396479 5.304000 4.600969 2.494647 0.000000 11 H 2.137974 4.600970 5.304000 4.307891 2.463654 12 H 1.089892 2.684270 4.621315 5.006653 4.307891 13 H 3.447367 1.085890 2.711777 4.960190 6.025664 14 H 4.249750 2.711776 1.085889 3.696791 5.561177 15 S 3.902878 2.368146 2.368155 4.401501 5.687763 16 O 5.127591 3.102706 3.102714 5.512360 7.033911 17 O 3.952980 3.214665 3.214670 4.447585 5.358418 18 H 2.715027 1.084004 3.887570 5.556068 5.915149 19 H 4.616578 3.887569 1.084004 2.486125 4.779131 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561176 3.696790 0.000000 14 H 6.025665 4.960191 2.184539 0.000000 15 S 5.687762 4.401495 2.479392 2.479393 0.000000 16 O 7.033910 5.512356 2.737481 2.737482 1.425708 17 O 5.358418 4.447583 3.678060 3.678059 1.423925 18 H 4.779132 2.486126 1.796590 3.741690 2.969237 19 H 5.915149 5.556067 3.741691 1.796589 2.969247 16 17 18 19 16 O 0.000000 17 O 2.567611 0.000000 18 H 3.575638 3.605010 0.000000 19 H 3.575647 3.605015 4.931251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729926 -0.645251 2 6 0 0.656048 0.729930 -0.645249 3 6 0 1.801656 1.413578 -0.058764 4 6 0 2.852842 0.723990 0.446462 5 6 0 2.852840 -0.723997 0.446458 6 6 0 1.801653 -1.413580 -0.058770 7 6 0 -0.485115 -1.413240 -0.990881 8 6 0 -0.485109 1.413249 -0.990878 9 1 0 1.783918 2.503326 -0.058919 10 1 0 3.719592 1.231822 0.868285 11 1 0 3.719589 -1.231832 0.868279 12 1 0 1.783912 -2.503327 -0.058930 13 1 0 -1.177532 -1.092263 -1.763338 14 1 0 -1.177531 1.092276 -1.763331 15 16 0 -1.810822 -0.000002 0.370506 16 8 0 -3.125735 0.000001 -0.180535 17 8 0 -1.421893 -0.000002 1.740286 18 1 0 -0.601473 -2.465622 -0.758460 19 1 0 -0.601465 2.465630 -0.758452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052097 0.7011084 0.6546283 ********************************************************************** 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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -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 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948780 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172175 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412599 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834118 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834118 Mulliken charges: 1 1 C 0.051220 2 C 0.051221 3 C -0.172174 4 C -0.125510 5 C -0.125509 6 C -0.172175 7 C -0.412599 8 C -0.412598 9 H 0.155487 10 H 0.150228 11 H 0.150227 12 H 0.155487 13 H 0.175704 14 H 0.175704 15 S 1.340210 16 O -0.672826 17 O -0.643860 18 H 0.165882 19 H 0.165882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051220 2 C 0.051221 3 C -0.016688 4 C 0.024717 5 C 0.024718 6 C -0.016688 7 C -0.071013 8 C -0.071012 15 S 1.340210 16 O -0.672826 17 O -0.643860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= 0.0000 Z= -1.9527 Tot= 3.7681 N-N= 3.377100950929D+02 E-N=-6.035191895994D+02 KE=-3.434121579261D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FTS|RPM6|ZDO|C8H8O2S1|XL6813|25-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,0.4690072631,0.1433878754,0.0087812064|C,0.46920467,1. 603244173,0.0094393143|C,1.6127097427,2.286473629,0.6004990452|C,2.661 910792,1.5965161009,1.1093320048|C,2.6617149343,0.1485294613,1.1086784 568|C,1.6123269443,-0.5406844304,0.5992233449|C,-0.6709490026,-0.53961 61109,-0.3414089544|C,-0.6705638365,2.2868733187,-0.3401364099|H,1.595 117934,3.3762234696,0.60076751|H,3.5271503475,2.1040405163,1.534612730 1|H,3.5268171614,-0.3596127882,1.5335004595|H,1.5944400532,-1.63042927 44,0.5985083693|H,-1.3604368246,-0.2181985272,-1.116298319|H,-1.360143 0743,1.9663407002,-1.1153103378|S,-2.0015338893,0.8731917007,1.0156597 105|O,-3.3143829406,0.8736200401,0.4597188553|O,-1.6177163915,0.872523 9343,2.3868798839|H,-0.7883141072,-1.5920857042,-0.1098961532|H,-0.787 6444858,3.3391649259,-0.1076734067||Version=EM64W-G09RevD.01|State=1-A |HF=0.0040017|RMSD=7.580e-009|RMSF=8.324e-006|Dipole=1.2707498,0.00016 98,-0.7635359|PG=C01 [X(C8H8O2S1)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:37:43 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=2,116=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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4690072631,0.1433878754,0.0087812064 C,0,0.46920467,1.603244173,0.0094393143 C,0,1.6127097427,2.286473629,0.6004990452 C,0,2.661910792,1.5965161009,1.1093320048 C,0,2.6617149343,0.1485294613,1.1086784568 C,0,1.6123269443,-0.5406844304,0.5992233449 C,0,-0.6709490026,-0.5396161109,-0.3414089544 C,0,-0.6705638365,2.2868733187,-0.3401364099 H,0,1.595117934,3.3762234696,0.60076751 H,0,3.5271503475,2.1040405163,1.5346127301 H,0,3.5268171614,-0.3596127882,1.5335004595 H,0,1.5944400532,-1.6304292744,0.5985083693 H,0,-1.3604368246,-0.2181985272,-1.116298319 H,0,-1.3601430743,1.9663407002,-1.1153103378 S,0,-2.0015338893,0.8731917007,1.0156597105 O,0,-3.3143829406,0.8736200401,0.4597188553 O,0,-1.6177163915,0.8725239343,2.3868798839 H,0,-0.7883141072,-1.5920857042,-0.1098961532 H,0,-0.7876444858,3.3391649259,-0.1076734067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8162 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3808 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.977 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8163 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4127 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4127 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1542 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3491 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.193 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7799 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3291 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1543 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3489 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.193 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7799 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3292 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.278 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9857 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1044 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.585 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9856 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1044 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5848 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2766 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4299 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3006 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4298 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3003 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5882 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7406 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7405 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.452 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0236 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9591 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8235 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4519 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9629 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7935 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9312 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0237 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9589 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8229 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4518 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9628 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7939 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9313 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4204 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4897 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1732 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.406 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.636 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5408 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.46 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7796 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.31 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.5132 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.406 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1665 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6361 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.541 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.46 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7796 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.31 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5129 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469007 0.143388 0.008781 2 6 0 0.469205 1.603244 0.009439 3 6 0 1.612710 2.286474 0.600499 4 6 0 2.661911 1.596516 1.109332 5 6 0 2.661715 0.148529 1.108678 6 6 0 1.612327 -0.540684 0.599223 7 6 0 -0.670949 -0.539616 -0.341409 8 6 0 -0.670564 2.286873 -0.340136 9 1 0 1.595118 3.376223 0.600768 10 1 0 3.527150 2.104041 1.534613 11 1 0 3.526817 -0.359613 1.533500 12 1 0 1.594440 -1.630429 0.598508 13 1 0 -1.360437 -0.218199 -1.116298 14 1 0 -1.360143 1.966341 -1.115310 15 16 0 -2.001534 0.873192 1.015660 16 8 0 -3.314383 0.873620 0.459719 17 8 0 -1.617716 0.872524 2.386880 18 1 0 -0.788314 -1.592086 -0.109896 19 1 0 -0.787644 3.339165 -0.107673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500200 1.457312 0.000000 4 C 2.851599 2.453114 1.354908 0.000000 5 C 2.453114 2.851600 2.435049 1.447987 0.000000 6 C 1.457311 2.500201 2.827158 2.435049 1.354908 7 C 1.374274 2.452528 3.753541 4.216120 3.699047 8 C 2.452528 1.374272 2.469440 3.699046 4.216119 9 H 3.474162 2.181927 1.089892 2.136362 3.437093 10 H 3.940122 3.453691 2.137974 1.089534 2.180464 11 H 3.453691 3.940122 3.396479 2.180464 1.089534 12 H 2.181927 3.474162 3.916946 3.437093 2.136362 13 H 2.177938 2.816474 4.249750 4.942257 4.611151 14 H 2.816475 2.177938 3.447367 4.611152 4.942257 15 S 2.765862 2.765864 3.902881 4.720137 4.720135 16 O 3.879514 3.879515 5.127594 6.054805 6.054804 17 O 3.246754 3.246755 3.952982 4.524544 4.524544 18 H 2.146348 3.435946 4.616579 4.853633 4.051835 19 H 3.435946 2.146347 2.715026 4.051834 4.853632 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753541 2.826490 0.000000 9 H 3.916946 4.621315 2.684269 0.000000 10 H 3.396479 5.304000 4.600969 2.494647 0.000000 11 H 2.137974 4.600970 5.304000 4.307891 2.463654 12 H 1.089892 2.684270 4.621315 5.006653 4.307891 13 H 3.447367 1.085890 2.711777 4.960190 6.025664 14 H 4.249750 2.711776 1.085889 3.696791 5.561177 15 S 3.902878 2.368146 2.368155 4.401501 5.687763 16 O 5.127591 3.102706 3.102714 5.512360 7.033911 17 O 3.952980 3.214665 3.214670 4.447585 5.358418 18 H 2.715027 1.084004 3.887570 5.556068 5.915149 19 H 4.616578 3.887569 1.084004 2.486125 4.779131 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561176 3.696790 0.000000 14 H 6.025665 4.960191 2.184539 0.000000 15 S 5.687762 4.401495 2.479392 2.479393 0.000000 16 O 7.033910 5.512356 2.737481 2.737482 1.425708 17 O 5.358418 4.447583 3.678060 3.678059 1.423925 18 H 4.779132 2.486126 1.796590 3.741690 2.969237 19 H 5.915149 5.556067 3.741691 1.796589 2.969247 16 17 18 19 16 O 0.000000 17 O 2.567611 0.000000 18 H 3.575638 3.605010 0.000000 19 H 3.575647 3.605015 4.931251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656046 -0.729926 -0.645251 2 6 0 0.656048 0.729930 -0.645249 3 6 0 1.801656 1.413578 -0.058764 4 6 0 2.852842 0.723990 0.446462 5 6 0 2.852840 -0.723997 0.446458 6 6 0 1.801653 -1.413580 -0.058770 7 6 0 -0.485115 -1.413240 -0.990881 8 6 0 -0.485109 1.413249 -0.990878 9 1 0 1.783918 2.503326 -0.058919 10 1 0 3.719592 1.231822 0.868285 11 1 0 3.719589 -1.231832 0.868279 12 1 0 1.783912 -2.503327 -0.058930 13 1 0 -1.177532 -1.092263 -1.763338 14 1 0 -1.177531 1.092276 -1.763331 15 16 0 -1.810822 -0.000002 0.370506 16 8 0 -3.125735 0.000001 -0.180535 17 8 0 -1.421893 -0.000002 1.740286 18 1 0 -0.601473 -2.465622 -0.758460 19 1 0 -0.601465 2.465630 -0.758452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052097 0.7011084 0.6546283 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 337.7100950929 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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\xl6813_exo_ts.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) = 0.400173111149E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-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=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.52D-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=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.94D-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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -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 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948780 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172175 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172175 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412599 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834118 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834118 Mulliken charges: 1 1 C 0.051220 2 C 0.051221 3 C -0.172175 4 C -0.125510 5 C -0.125509 6 C -0.172175 7 C -0.412599 8 C -0.412598 9 H 0.155487 10 H 0.150228 11 H 0.150227 12 H 0.155487 13 H 0.175704 14 H 0.175704 15 S 1.340210 16 O -0.672826 17 O -0.643860 18 H 0.165882 19 H 0.165882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051220 2 C 0.051221 3 C -0.016688 4 C 0.024717 5 C 0.024718 6 C -0.016688 7 C -0.071013 8 C -0.071012 15 S 1.340210 16 O -0.672826 17 O -0.643860 APT charges: 1 1 C -0.081896 2 C -0.081892 3 C -0.166501 4 C -0.161526 5 C -0.161526 6 C -0.166501 7 C -0.264843 8 C -0.264844 9 H 0.179004 10 H 0.190462 11 H 0.190462 12 H 0.179004 13 H 0.123295 14 H 0.123295 15 S 1.671391 16 O -0.955677 17 O -0.792290 18 H 0.220294 19 H 0.220294 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081896 2 C -0.081892 3 C 0.012504 4 C 0.028936 5 C 0.028936 6 C 0.012503 7 C 0.078747 8 C 0.078745 15 S 1.671391 16 O -0.955677 17 O -0.792290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= 0.0000 Z= -1.9527 Tot= 3.7681 N-N= 3.377100950929D+02 E-N=-6.035191896548D+02 KE=-3.434121579504D+01 Exact polarizability: 160.766 0.000 107.375 19.770 0.000 61.758 Approx polarizability: 131.053 0.000 83.327 27.293 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 --- -486.2852 -2.1379 -1.6412 -0.3069 -0.0181 0.7424 Low frequencies --- 1.2305 73.6179 77.7071 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2131729 77.7102596 29.4635324 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 -- -486.2852 73.6179 77.7071 Red. masses -- 5.9701 7.6312 6.2031 Frc consts -- 0.8318 0.0244 0.0221 IR Inten -- 10.1699 3.4683 1.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 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 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9348 149.8880 165.3384 Red. masses -- 6.5303 10.1556 4.0975 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4859 4.9871 16.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 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 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5962 241.3755 287.6424 Red. masses -- 5.2897 13.2044 3.8467 Frc consts -- 0.1614 0.4533 0.1875 IR Inten -- 5.2503 83.7349 24.9480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 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 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.1789 410.2202 442.4930 Red. masses -- 3.6329 2.5419 2.6366 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4827 0.5067 0.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.12 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 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2508 486.3247 558.3621 Red. masses -- 2.9826 4.8316 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0884 0.3606 1.1510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 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 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2441 729.3786 741.2743 Red. masses -- 3.1350 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3463 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 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 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0130 820.6255 859.5171 Red. masses -- 1.2593 5.6167 2.7386 Frc consts -- 0.4904 2.2285 1.1921 IR Inten -- 73.9707 2.3854 6.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 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 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3094 944.5391 955.8827 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1299 5.6554 7.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 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 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6751 976.2104 985.6466 Red. masses -- 1.6687 2.9070 1.6946 Frc consts -- 0.8998 1.6322 0.9700 IR Inten -- 21.2924 194.9476 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 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 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1587 1049.1243 1103.5199 Red. masses -- 1.7301 1.1966 1.8017 Frc consts -- 1.0713 0.7760 1.2927 IR Inten -- 38.2858 2.1934 3.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 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 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.14 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.14 -0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0161 1193.3632 1223.2172 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6463 IR Inten -- 11.2429 1.5628 220.8392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 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 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8166 1304.7123 1314.1336 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4093 55.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 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 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7695 1381.9531 1449.3311 Red. masses -- 2.0052 1.9509 6.6485 Frc consts -- 2.1684 2.1952 8.2282 IR Inten -- 0.1100 1.8997 28.9229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 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 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.5007 1640.6508 1652.0553 Red. masses -- 7.0181 9.5788 9.8629 Frc consts -- 9.7111 15.1913 15.8600 IR Inten -- 73.2861 3.5643 2.3285 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 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 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2941 2698.7283 2702.1297 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8929 4.6943 4.7117 IR Inten -- 0.4878 17.2365 90.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 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 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0350 2748.4185 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5013 53.1388 58.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0123 2761.6552 2770.5862 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1285 249.4270 21.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 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 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.026182574.125712756.89450 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00521 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.6 (Joules/Mol) 82.55368 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.80 140.91 215.66 237.88 (Kelvin) 327.46 347.29 413.85 526.85 590.21 636.65 646.37 699.71 803.36 1019.00 1049.41 1066.53 1169.74 1180.70 1236.65 1286.71 1358.98 1375.30 1376.44 1404.55 1418.12 1474.97 1509.45 1587.72 1676.20 1716.98 1759.93 1825.54 1877.19 1890.74 1949.21 1988.32 2085.26 2204.92 2360.53 2376.94 2488.07 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= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.334 100.782 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 29.281 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 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 0.188938D-43 -43.723680 -100.677493 Total V=0 0.614488D+17 16.788513 38.656981 Vib (Bot) 0.243954D-57 -57.612693 -132.658128 Vib (Bot) 1 0.280012D+01 0.447177 1.029663 Vib (Bot) 2 0.265118D+01 0.423439 0.975005 Vib (Bot) 3 0.209638D+01 0.321471 0.740213 Vib (Bot) 4 0.135285D+01 0.131249 0.302211 Vib (Bot) 5 0.122070D+01 0.086609 0.199425 Vib (Bot) 6 0.866291D+00 -0.062336 -0.143534 Vib (Bot) 7 0.811837D+00 -0.090531 -0.208455 Vib (Bot) 8 0.665682D+00 -0.176733 -0.406943 Vib (Bot) 9 0.498479D+00 -0.302354 -0.696195 Vib (Bot) 10 0.431215D+00 -0.365306 -0.841149 Vib (Bot) 11 0.389899D+00 -0.409048 -0.941867 Vib (Bot) 12 0.381950D+00 -0.417993 -0.962465 Vib (Bot) 13 0.342029D+00 -0.465938 -1.072861 Vib (Bot) 14 0.278798D+00 -0.554710 -1.277267 Vib (V=0) 0.793415D+03 2.899500 6.676346 Vib (V=0) 1 0.334441D+01 0.524320 1.207291 Vib (V=0) 2 0.319792D+01 0.504867 1.162500 Vib (V=0) 3 0.265518D+01 0.424095 0.976514 Vib (V=0) 4 0.194229D+01 0.288314 0.663867 Vib (V=0) 5 0.181913D+01 0.259864 0.598359 Vib (V=0) 6 0.150023D+01 0.176158 0.405619 Vib (V=0) 7 0.145346D+01 0.162402 0.373945 Vib (V=0) 8 0.133255D+01 0.124682 0.287091 Vib (V=0) 9 0.120603D+01 0.081359 0.187335 Vib (V=0) 10 0.116026D+01 0.064556 0.148646 Vib (V=0) 11 0.113405D+01 0.054633 0.125797 Vib (V=0) 12 0.112919D+01 0.052769 0.121505 Vib (V=0) 13 0.110579D+01 0.043673 0.100561 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904688D+06 5.956499 13.715346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017132 -0.000014378 -0.000007453 2 6 -0.000016182 0.000013981 -0.000007230 3 6 0.000006304 0.000001169 0.000006159 4 6 -0.000002904 0.000007283 -0.000000980 5 6 -0.000002952 -0.000007286 -0.000000998 6 6 0.000006325 -0.000001188 0.000006210 7 6 0.000028400 -0.000001219 -0.000013320 8 6 0.000027380 0.000001449 -0.000013169 9 1 0.000000100 0.000000159 -0.000000170 10 1 0.000000229 0.000000081 -0.000000121 11 1 0.000000236 -0.000000083 -0.000000121 12 1 0.000000098 -0.000000152 -0.000000178 13 1 -0.000003191 0.000001143 0.000005366 14 1 -0.000003162 -0.000001182 0.000005184 15 16 -0.000018104 0.000000208 0.000016002 16 8 -0.000002695 -0.000000043 -0.000000130 17 8 0.000000594 -0.000000078 0.000002967 18 1 -0.000001695 0.000001133 0.000001024 19 1 -0.000001646 -0.000000996 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028400 RMS 0.000008324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014882 RMS 0.000003370 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 --- -0.04096 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01655 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35682 0.38931 0.42780 Eigenvalues --- 0.49750 0.52280 0.55782 0.59527 0.63732 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52911 -0.52911 0.29147 -0.29147 0.24289 D22 R20 R19 A29 R3 1 -0.24289 -0.11455 -0.11455 0.10809 0.09875 Angle between quadratic step and forces= 120.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006074 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 2.75873 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47515 0.00001 0.00000 -0.00031 -0.00031 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47517 0.00001 0.00000 -0.00033 -0.00033 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68537 0.00000 0.00000 -0.00011 -0.00011 4.68526 R20 4.68537 0.00000 0.00000 -0.00011 -0.00011 4.68526 R21 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 R22 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59434 0.00000 0.00000 0.00006 0.00006 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A24 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A25 1.59434 0.00000 0.00000 0.00007 0.00007 1.59440 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A29 1.27894 -0.00001 0.00000 0.00005 0.00005 1.27900 A30 1.18657 0.00000 0.00000 0.00004 0.00004 1.18662 A31 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A32 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A33 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A34 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A35 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A36 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 A37 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24429 0.00000 0.00000 -0.00010 -0.00010 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96253 0.00000 0.00000 0.00009 0.00009 -2.96244 D3 2.96253 0.00000 0.00000 -0.00009 -0.00009 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98492 0.00000 0.00000 0.00009 0.00009 -2.98483 D8 0.17382 0.00000 0.00000 0.00010 0.00010 0.17392 D9 0.64269 -0.00001 0.00000 0.00021 0.00021 0.64290 D10 -0.79329 0.00000 0.00000 0.00006 0.00006 -0.79322 D11 -2.86169 0.00000 0.00000 0.00012 0.00012 -2.86157 D12 -2.68420 -0.00001 0.00000 0.00012 0.00012 -2.68408 D13 2.16301 0.00000 0.00000 -0.00003 -0.00003 2.16298 D14 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98493 0.00000 0.00000 -0.00010 -0.00010 2.98483 D18 -0.17382 0.00000 0.00000 -0.00010 -0.00010 -0.17392 D19 -0.64268 0.00001 0.00000 -0.00022 -0.00022 -0.64290 D20 0.79328 0.00000 0.00000 -0.00006 -0.00006 0.79322 D21 2.86169 0.00000 0.00000 -0.00012 -0.00012 2.86157 D22 2.68421 0.00001 0.00000 -0.00013 -0.00013 2.68408 D23 -2.16301 0.00000 0.00000 0.00003 0.00003 -2.16298 D24 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68145 0.00000 0.00000 0.00006 0.00006 2.68152 D40 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 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 -1.41913 0.00000 0.00000 0.00006 0.00006 -1.41907 D44 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68146 0.00000 0.00000 -0.00006 -0.00006 -2.68151 D48 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41913 0.00000 0.00000 -0.00006 -0.00006 1.41907 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy= 6.646013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8163 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4127 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1542 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3491 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.193 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7799 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3291 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1543 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3489 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.193 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7799 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3292 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.278 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9857 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1044 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.585 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9856 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1044 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5848 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2766 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4299 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3006 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4298 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3003 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7406 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7405 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0236 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9591 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8235 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4519 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9629 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7935 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9312 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0237 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9589 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8229 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4518 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9628 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7939 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9313 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4204 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4897 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.406 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.636 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5408 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.46 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7796 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.31 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5132 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.406 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1665 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6361 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.541 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.46 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7796 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.31 -DE/DX = 0.0 ! ! 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00729,0.00000100,-0.00000632,0.00000119,-0.00000621,-0.00002840,0.0000 0122,0.00001332,-0.00002738,-0.00000145,0.00001317,-0.00000010,-0.0000 0016,0.00000017,-0.00000023,-0.00000008,0.00000012,-0.00000024,0.00000 008,0.00000012,-0.00000010,0.00000015,0.00000018,0.00000319,-0.0000011 4,-0.00000537,0.00000316,0.00000118,-0.00000518,0.00001810,-0.00000021 ,-0.00001600,0.00000269,0.00000004,0.00000013,-0.00000059,0.00000008,- 0.00000297,0.00000169,-0.00000113,-0.00000102,0.00000165,0.00000100,-0 .00000096|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:37:50 2017.