Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- Chelotropic TS -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65137 0.7335 -0.65555 C 0.65129 -0.73302 -0.65596 C 1.79661 -1.41514 -0.05885 C 2.84018 -0.72566 0.45672 C 2.8404 0.72523 0.45686 C 1.79697 1.41513 -0.05845 C -0.47525 1.41881 -1.01619 C -0.47525 -1.41804 -1.01735 H 1.77923 -2.50499 -0.06055 H 3.70356 -1.2314 0.888 H 3.70407 1.23062 0.88795 H 1.77996 2.50498 -0.06 H -0.58525 2.47695 -0.80752 H -0.58548 -2.4763 -0.80927 S -1.80977 -0.00019 0.38577 O -3.1189 0.00031 -0.17612 O -1.40726 -0.0007 1.75031 H -1.19431 1.07916 -1.75529 H -1.19407 -1.07786 -1.75645 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 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) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4227 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4755 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4758 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8275 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0775 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3483 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8291 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.079 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3453 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5086 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9874 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.498 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6504 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7036 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6456 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6508 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6454 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7034 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5094 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9866 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.498 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4747 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4443 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.6505 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.0933 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.6653 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4774 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4377 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.6495 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.0742 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.6659 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4576 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 106.2824 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 113.7767 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.2716 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 106.2957 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 113.7791 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.2745 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.6642 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 83.5224 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 83.5352 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.4103 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.4108 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.6535 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0191 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2553 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2167 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0195 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2433 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.632 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.3483 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.527 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.4672 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5589 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -32.8515 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.4182 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.3265 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 157.2631 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2694 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6006 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3753 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.4947 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.4639 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.5827 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 32.8456 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.4224 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.3035 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -157.2682 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2915 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9721 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6178 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1186 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0069 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.766 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7399 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0191 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2915 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6233 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9594 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1258 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.171 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.5421 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 57.6632 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.9916 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.3011 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) 81.3278 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) -67.4669 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 156.8783 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.1767 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 153.5302 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -57.6544 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 78.0 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.3 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.3465 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 67.4689 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -156.8767 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 0.651371 0.733501 -0.655552 2 6 0 0.651294 -0.733020 -0.655958 3 6 0 1.796606 -1.415139 -0.058854 4 6 0 2.840182 -0.725656 0.456719 5 6 0 2.840398 0.725225 0.456863 6 6 0 1.796967 1.415131 -0.058446 7 6 0 -0.475246 1.418813 -1.016191 8 6 0 -0.475246 -1.418040 -1.017351 9 1 0 1.779231 -2.504989 -0.060550 10 1 0 3.703563 -1.231397 0.887997 11 1 0 3.704074 1.230620 0.887953 12 1 0 1.779964 2.504984 -0.060000 13 1 0 -0.585253 2.476954 -0.807522 14 1 0 -0.585479 -2.476298 -0.809267 15 16 0 -1.809772 -0.000186 0.385766 16 8 0 -3.118904 0.000311 -0.176124 17 8 0 -1.407263 -0.000698 1.750310 18 1 0 -1.194307 1.079160 -1.755291 19 1 0 -1.194071 -1.077864 -1.756452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466521 0.000000 3 C 2.506844 1.460671 0.000000 4 C 2.856078 2.455470 1.352869 0.000000 5 C 2.455479 2.856051 2.436519 1.450881 0.000000 6 C 1.460666 2.506819 2.830270 2.436527 1.352872 7 C 1.367106 2.455452 3.756207 4.214294 3.693839 8 C 2.455462 1.367095 2.465773 3.693825 4.214307 9 H 3.480505 2.183261 1.089990 2.135231 3.439197 10 H 3.944521 3.456664 2.137001 1.089588 2.181582 11 H 3.456665 3.944491 3.396310 2.181579 1.089587 12 H 2.183244 3.480479 3.920158 3.439200 2.135231 13 H 2.142886 3.443247 4.624083 4.856812 4.049976 14 H 3.443289 2.142925 2.713578 4.050015 4.856899 15 S 2.771257 2.771115 3.899454 4.706741 4.706948 16 O 3.870710 3.870712 5.116590 6.036408 6.036510 17 O 3.250414 3.250243 3.941890 4.498859 4.499177 18 H 2.176105 2.810475 4.247939 4.942413 4.614947 19 H 2.810459 2.176092 3.455393 4.614908 4.942351 6 7 8 9 10 6 C 0.000000 7 C 2.465814 0.000000 8 C 3.756236 2.836853 0.000000 9 H 3.920161 4.625164 2.679476 0.000000 10 H 3.396318 5.302074 4.596480 2.494961 0.000000 11 H 2.137001 4.596509 5.302103 4.308068 2.462017 12 H 1.089987 2.679560 4.625215 5.009973 4.308071 13 H 2.713587 1.084116 3.902193 5.564936 5.917820 14 H 4.624176 3.902161 1.084140 2.480575 4.777695 15 S 3.899873 2.400000 2.400001 4.399338 5.671418 16 O 5.116772 3.115572 3.115816 5.502873 7.013951 17 O 3.942494 3.246105 3.246146 4.438967 5.327171 18 H 3.455413 1.085671 2.701409 4.955825 6.026174 19 H 4.247889 2.701498 1.085679 3.708543 5.568079 11 12 13 14 15 11 H 0.000000 12 H 2.494958 0.000000 13 H 4.777689 2.480691 0.000000 14 H 5.917944 5.565060 4.953252 0.000000 15 S 5.671823 4.400090 3.009918 3.009672 0.000000 16 O 7.014196 5.503252 3.598863 3.598987 1.424622 17 O 5.327811 4.440054 3.654718 3.654498 1.422671 18 H 5.568107 3.708541 1.795283 3.729198 2.475462 19 H 6.026093 4.955768 3.729324 1.795316 2.475798 16 17 18 19 16 O 0.000000 17 O 2.576987 0.000000 18 H 2.713256 3.674327 0.000000 19 H 2.713831 3.674659 2.157024 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 0.651371 0.733501 -0.655552 2 6 0 0.651294 -0.733020 -0.655958 3 6 0 1.796606 -1.415139 -0.058854 4 6 0 2.840182 -0.725656 0.456719 5 6 0 2.840398 0.725225 0.456863 6 6 0 1.796967 1.415131 -0.058446 7 6 0 -0.475246 1.418813 -1.016191 8 6 0 -0.475246 -1.418040 -1.017351 9 1 0 1.779231 -2.504989 -0.060550 10 1 0 3.703563 -1.231397 0.887997 11 1 0 3.704074 1.230620 0.887953 12 1 0 1.779964 2.504984 -0.060000 13 1 0 -0.585253 2.476954 -0.807522 14 1 0 -0.585479 -2.476298 -0.809267 15 16 0 -1.809772 -0.000186 0.385766 16 8 0 -3.118904 0.000311 -0.176124 17 8 0 -1.407263 -0.000698 1.750310 18 1 0 -1.194307 1.079160 -1.755291 19 1 0 -1.194071 -1.077864 -1.756452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773463 0.7023979 0.6576099 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.230913160362 1.386116137375 -1.238813574072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.230767362112 -1.385206920735 -1.239580802882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.395093244240 -2.674225246738 -0.111217770032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.367166219124 -1.371291409350 0.863074001479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.367574686221 1.370476332014 0.863346122042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.395775993774 2.674209935313 -0.110446761769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.898084291082 2.681168355232 -1.920322516910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.898084850781 -2.679706894023 -1.922514599224 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.362259037659 -4.733743269235 -0.114422745553 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.998719757681 -2.327003563863 1.678071308617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 6.999685893480 2.325534300545 1.677988160667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.363645195359 4.733733633772 -0.113383396180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.105967185016 4.680765076913 -1.525995254487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.106395240376 -4.679524670210 -1.529292826589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.419973228260 -0.000350874311 0.728992263172 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.893874179959 0.000588577863 -0.332825953635 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.659341452339 -0.001318493504 3.307606719444 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.256912720933 2.039317346886 -3.317019101726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.256467171137 -2.036867275222 -3.319213073766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5479838626 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) = 0.368411734109E-02 A.U. after 21 cycles NFock= 20 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17801 -1.10893 -1.09286 -1.03209 -0.99870 Alpha occ. eigenvalues -- -0.91163 -0.85774 -0.78179 -0.73639 -0.73066 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60246 -0.55281 -0.55241 Alpha occ. eigenvalues -- -0.54177 -0.53769 -0.53235 -0.52075 -0.51075 Alpha occ. eigenvalues -- -0.48243 -0.46647 -0.44276 -0.43363 -0.43048 Alpha occ. eigenvalues -- -0.41485 -0.40133 -0.33007 -0.32982 Alpha virt. eigenvalues -- -0.05278 -0.01507 0.01753 0.02747 0.04348 Alpha virt. eigenvalues -- 0.08166 0.10358 0.12930 0.13322 0.14641 Alpha virt. eigenvalues -- 0.15854 0.17091 0.17719 0.18393 0.19703 Alpha virt. eigenvalues -- 0.19767 0.20255 0.20415 0.20835 0.21372 Alpha virt. eigenvalues -- 0.21489 0.21496 0.22088 0.29283 0.29738 Alpha virt. eigenvalues -- 0.30413 0.30733 0.34124 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17801 -1.10893 -1.09286 -1.03209 -0.99870 1 1 C 1S 0.05951 0.41257 -0.05947 -0.25040 -0.30282 2 1PX -0.02485 0.02783 -0.00155 0.18470 0.00180 3 1PY -0.00957 -0.05806 0.00535 0.02486 -0.20449 4 1PZ 0.00325 0.03219 0.00483 0.06824 -0.01743 5 2 C 1S 0.05951 0.41259 -0.05945 -0.25044 0.30275 6 1PX -0.02484 0.02783 -0.00155 0.18469 -0.00181 7 1PY 0.00957 0.05803 -0.00537 -0.02488 -0.20452 8 1PZ 0.00325 0.03222 0.00483 0.06826 0.01733 9 3 C 1S 0.01781 0.32698 -0.04649 0.17581 0.37974 10 1PX -0.00942 -0.01677 0.00046 0.15189 -0.03757 11 1PY 0.00695 0.11566 -0.01562 0.06428 0.00331 12 1PZ -0.00277 -0.00792 0.00197 0.07130 -0.01800 13 4 C 1S 0.00841 0.29662 -0.04444 0.38840 0.17166 14 1PX -0.00560 -0.09840 0.01334 -0.03818 -0.07560 15 1PY 0.00157 0.04407 -0.00659 0.06371 -0.11882 16 1PZ -0.00230 -0.04883 0.00716 -0.02048 -0.03733 17 5 C 1S 0.00841 0.29661 -0.04445 0.38842 -0.17161 18 1PX -0.00560 -0.09841 0.01334 -0.03820 0.07557 19 1PY -0.00157 -0.04403 0.00659 -0.06368 -0.11886 20 1PZ -0.00229 -0.04883 0.00716 -0.02050 0.03730 21 6 C 1S 0.01781 0.32697 -0.04650 0.17586 -0.37972 22 1PX -0.00942 -0.01680 0.00047 0.15187 0.03760 23 1PY -0.00695 -0.11566 0.01562 -0.06434 0.00329 24 1PZ -0.00277 -0.00795 0.00198 0.07126 0.01800 25 7 C 1S 0.06507 0.20206 -0.05212 -0.31632 -0.30549 26 1PX -0.00754 0.08857 0.00006 -0.05450 -0.10082 27 1PY -0.02611 -0.06597 0.01400 0.08008 -0.00035 28 1PZ 0.01758 0.03094 0.00568 -0.01039 -0.03634 29 8 C 1S 0.06506 0.20208 -0.05210 -0.31637 0.30545 30 1PX -0.00753 0.08856 0.00006 -0.05452 0.10080 31 1PY 0.02610 0.06595 -0.01400 -0.08007 -0.00040 32 1PZ 0.01760 0.03101 0.00567 -0.01047 0.03638 33 9 H 1S 0.00602 0.10010 -0.01472 0.04598 0.17359 34 10 H 1S 0.00150 0.08416 -0.01310 0.14438 0.06898 35 11 H 1S 0.00150 0.08416 -0.01310 0.14439 -0.06896 36 12 H 1S 0.00602 0.10009 -0.01473 0.04601 -0.17358 37 13 H 1S 0.02199 0.06583 -0.01748 -0.10600 -0.14121 38 14 H 1S 0.02199 0.06583 -0.01747 -0.10602 0.14119 39 15 S 1S 0.63461 -0.02809 -0.00727 -0.01967 0.00001 40 1PX -0.15116 0.11800 0.30422 -0.09415 -0.00001 41 1PY 0.00000 -0.00002 -0.00019 -0.00002 -0.04638 42 1PZ 0.14299 0.00124 0.36812 0.06992 -0.00003 43 1D 0 0.04212 0.00532 0.07548 0.00329 0.00000 44 1D+1 0.07565 -0.01503 -0.00893 0.01561 0.00000 45 1D-1 -0.00006 0.00000 -0.00002 -0.00001 0.00347 46 1D+2 0.05257 -0.01225 -0.04290 0.00720 0.00000 47 1D-2 -0.00005 0.00001 0.00002 -0.00001 -0.00412 48 16 O 1S 0.42919 -0.15477 -0.57026 0.08837 0.00003 49 1PX 0.22585 -0.04678 -0.17776 0.00901 0.00000 50 1PY -0.00009 0.00002 0.00006 -0.00002 -0.01113 51 1PZ 0.12550 -0.03186 -0.04538 0.03023 0.00000 52 17 O 1S 0.44622 0.02117 0.58761 0.05934 -0.00002 53 1PX -0.09948 0.01861 -0.03111 -0.02526 0.00000 54 1PY 0.00010 0.00000 0.00006 0.00000 -0.01101 55 1PZ -0.24405 -0.00857 -0.18058 -0.00467 0.00000 56 18 H 1S 0.03821 0.07055 -0.03728 -0.14289 -0.09342 57 19 H 1S 0.03819 0.07056 -0.03726 -0.14290 0.09340 6 7 8 9 10 O O O O O Eigenvalues -- -0.91163 -0.85774 -0.78179 -0.73639 -0.73066 1 1 C 1S 0.13216 -0.19628 0.20830 -0.20980 -0.02975 2 1PX -0.15819 -0.21430 -0.03920 -0.13535 0.03001 3 1PY 0.08684 0.06970 -0.31056 -0.12386 -0.04475 4 1PZ -0.06083 -0.08561 -0.03219 -0.06452 0.05820 5 2 C 1S -0.13215 -0.19628 0.20832 0.20976 -0.02998 6 1PX 0.15817 -0.21428 -0.03916 0.13533 0.02985 7 1PY 0.08680 -0.06962 0.31058 -0.12387 0.04485 8 1PZ 0.06096 -0.08570 -0.03203 0.06460 0.05817 9 3 C 1S 0.28482 -0.19004 -0.28809 0.12811 0.03958 10 1PX 0.16696 0.14902 -0.01948 -0.25935 0.01116 11 1PY 0.01341 -0.01634 0.19896 -0.01249 0.01005 12 1PZ 0.07912 0.08107 -0.01403 -0.13299 0.01594 13 4 C 1S 0.28267 0.29423 0.10070 -0.24313 -0.03256 14 1PX -0.06452 0.15436 0.10665 -0.06810 -0.05496 15 1PY -0.18674 0.11697 0.20250 0.14929 -0.03183 16 1PZ -0.03295 0.07880 0.05094 -0.03487 -0.02255 17 5 C 1S -0.28268 0.29425 0.10070 0.24308 -0.03282 18 1PX 0.06446 0.15433 0.10660 0.06810 -0.05503 19 1PY -0.18676 -0.11703 -0.20254 0.14931 0.03169 20 1PZ 0.03292 0.07876 0.05088 0.03484 -0.02259 21 6 C 1S -0.28482 -0.19004 -0.28809 -0.12806 0.03973 22 1PX -0.16698 0.14903 -0.01953 0.25937 0.01088 23 1PY 0.01347 0.01627 -0.19895 -0.01261 -0.01005 24 1PZ -0.07908 0.08107 -0.01408 0.13298 0.01578 25 7 C 1S 0.35632 0.27986 -0.16998 0.24535 -0.08338 26 1PX 0.03152 -0.10697 0.06129 -0.20110 -0.06767 27 1PY 0.00106 0.00977 -0.17587 0.06842 -0.05085 28 1PZ 0.00378 -0.05027 0.01336 -0.08908 0.04330 29 8 C 1S -0.35632 0.27984 -0.16997 -0.24545 -0.08312 30 1PX -0.03151 -0.10697 0.06131 0.20101 -0.06790 31 1PY 0.00107 -0.00973 0.17586 0.06841 0.05072 32 1PZ -0.00379 -0.05029 0.01347 0.08926 0.04324 33 9 H 1S 0.11773 -0.07519 -0.24922 0.06805 0.01061 34 10 H 1S 0.13855 0.18899 0.05221 -0.19334 -0.03836 35 11 H 1S -0.13856 0.18899 0.05221 0.19329 -0.03858 36 12 H 1S -0.11773 -0.07519 -0.24922 -0.06804 0.01069 37 13 H 1S 0.16172 0.13444 -0.18275 0.15970 -0.05943 38 14 H 1S -0.16172 0.13443 -0.18275 -0.15978 -0.05923 39 15 S 1S -0.00001 0.08825 -0.00330 0.00027 0.50633 40 1PX 0.00001 0.07581 0.00543 0.00006 0.06606 41 1PY 0.06514 0.00003 0.00001 0.08646 -0.00005 42 1PZ 0.00003 -0.06827 0.00272 -0.00001 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1PY 1.13212 28 1PZ 1.08230 29 8 C 1S 1.13244 30 1PX 1.05895 31 1PY 1.13215 32 1PZ 1.08221 33 9 H 1S 0.84419 34 10 H 1S 0.84963 35 11 H 1S 0.84963 36 12 H 1S 0.84418 37 13 H 1S 0.83429 38 14 H 1S 0.83429 39 15 S 1S 1.82993 40 1PX 0.82183 41 1PY 0.75670 42 1PZ 0.81299 43 1D 0 0.10832 44 1D+1 0.20978 45 1D-1 0.05392 46 1D+2 0.07001 47 1D-2 0.04516 48 16 O 1S 1.87405 49 1PX 1.52425 50 1PY 1.63222 51 1PZ 1.63033 52 17 O 1S 1.87453 53 1PX 1.65767 54 1PY 1.62342 55 1PZ 1.47627 56 18 H 1S 0.82371 57 19 H 1S 0.82372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943846 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173481 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 4.405843 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405759 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849625 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849630 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844184 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 0.834285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708635 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660859 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631888 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823706 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 0.823719 Mulliken charges: 1 1 C 0.056154 2 C 0.056063 3 C -0.173430 4 C -0.124369 5 C -0.124324 6 C -0.173481 7 C -0.405843 8 C -0.405759 9 H 0.155812 10 H 0.150375 11 H 0.150370 12 H 0.155816 13 H 0.165715 14 H 0.165708 15 S 1.291365 16 O -0.660859 17 O -0.631888 18 H 0.176294 19 H 0.176281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056154 2 C 0.056063 3 C -0.017618 4 C 0.026006 5 C 0.026046 6 C -0.017665 7 C -0.063834 8 C -0.063770 15 S 1.291365 16 O -0.660859 17 O -0.631888 APT charges: 1 1 C 0.056154 2 C 0.056063 3 C -0.173430 4 C -0.124369 5 C -0.124324 6 C -0.173481 7 C -0.405843 8 C -0.405759 9 H 0.155812 10 H 0.150375 11 H 0.150370 12 H 0.155816 13 H 0.165715 14 H 0.165708 15 S 1.291365 16 O -0.660859 17 O -0.631888 18 H 0.176294 19 H 0.176281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056154 2 C 0.056063 3 C -0.017618 4 C 0.026006 5 C 0.026046 6 C -0.017665 7 C -0.063834 8 C -0.063770 15 S 1.291365 16 O -0.660859 17 O -0.631888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2676 Y= -0.0002 Z= -1.9204 Tot= 3.7901 N-N= 3.375479838626D+02 E-N=-6.032043313650D+02 KE=-3.433726784715D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178007 -0.910552 2 O -1.108932 -1.100619 3 O -1.092859 -0.872751 4 O -1.032094 -1.025081 5 O -0.998698 -1.003517 6 O -0.911631 -0.910709 7 O -0.857740 -0.858789 8 O -0.781794 -0.776749 9 O -0.736387 -0.735708 10 O -0.730662 -0.606518 11 O -0.641273 -0.624158 12 O -0.620593 -0.576877 13 O -0.602462 -0.607974 14 O -0.552808 -0.469339 15 O -0.552406 -0.403748 16 O -0.541766 -0.435699 17 O -0.537695 -0.519564 18 O -0.532347 -0.419262 19 O -0.520747 -0.531366 20 O -0.510751 -0.481324 21 O -0.482431 -0.441405 22 O -0.466473 -0.448572 23 O -0.442763 -0.438185 24 O -0.433631 -0.269472 25 O -0.430482 -0.269602 26 O -0.414845 -0.386129 27 O -0.401331 -0.406835 28 O -0.330067 -0.356517 29 O -0.329824 -0.281610 30 V -0.052783 -0.298144 31 V -0.015070 -0.167806 32 V 0.017530 -0.260668 33 V 0.027475 -0.237016 34 V 0.043476 -0.100074 35 V 0.081664 -0.238681 36 V 0.103575 -0.034126 37 V 0.129302 -0.215898 38 V 0.133218 -0.208696 39 V 0.146410 -0.229998 40 V 0.158541 -0.196507 41 V 0.170911 -0.215745 42 V 0.177190 -0.197559 43 V 0.183932 -0.208533 44 V 0.197032 -0.235281 45 V 0.197670 -0.221309 46 V 0.202551 -0.239941 47 V 0.204148 -0.242500 48 V 0.208354 -0.268391 49 V 0.213725 -0.225803 50 V 0.214895 -0.230057 51 V 0.214959 -0.231366 52 V 0.220884 -0.230706 53 V 0.292827 -0.071051 54 V 0.297382 -0.123960 55 V 0.304134 -0.090312 56 V 0.307331 -0.106316 57 V 0.341245 -0.038098 Total kinetic energy from orbitals=-3.433726784715D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.926 -0.012 80.332 30.977 -0.002 56.432 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 -0.000020797 0.000003166 0.000007382 2 6 -0.000009710 -0.000010846 0.000000591 3 6 0.000001889 0.000005504 -0.000002653 4 6 -0.000006168 0.000018428 0.000008001 5 6 -0.000000403 -0.000016824 -0.000011111 6 6 0.000004548 -0.000002945 -0.000003609 7 6 0.002690120 0.002822145 -0.002804194 8 6 0.002665532 -0.002832562 -0.002794104 9 1 0.000002663 0.000001807 -0.000005985 10 1 -0.000001412 -0.000004219 -0.000002795 11 1 -0.000004947 0.000004748 0.000005680 12 1 0.000001021 0.000000074 -0.000001392 13 1 0.000004634 0.000012262 0.000004385 14 1 0.000011240 -0.000001388 -0.000003110 15 16 -0.005334111 0.000003207 0.005618681 16 8 -0.000002199 -0.000003242 -0.000001638 17 8 -0.000000110 -0.000002022 -0.000010034 18 1 -0.000001345 0.000004905 -0.000005832 19 1 -0.000000445 -0.000002197 0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618681 RMS 0.001363850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003500374 RMS 0.000540411 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 --- -0.02422 0.00523 0.00596 0.00695 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01495 0.01609 Eigenvalues --- 0.01733 0.01967 0.02023 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03197 0.03511 Eigenvalues --- 0.03577 0.04287 0.06529 0.07907 0.10224 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11466 Eigenvalues --- 0.14752 0.14853 0.15953 0.22828 0.23459 Eigenvalues --- 0.25901 0.26182 0.26980 0.27101 0.27503 Eigenvalues --- 0.27975 0.30263 0.36629 0.38659 0.42333 Eigenvalues --- 0.49913 0.52528 0.57234 0.61332 0.64365 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.51770 -0.51757 -0.30381 0.30378 -0.24364 D24 R22 R21 A29 A36 1 0.24358 -0.12676 -0.12657 0.10404 -0.08347 RFO step: Lambda0=9.813538404D-04 Lambda=-2.35458131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02077453 RMS(Int)= 0.00052908 Iteration 2 RMS(Cart)= 0.00046771 RMS(Int)= 0.00017401 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00062 0.00000 -0.01382 -0.01400 2.75732 R2 2.76026 -0.00003 0.00000 -0.00679 -0.00682 2.75344 R3 2.58346 0.00031 0.00000 0.01451 0.01445 2.59791 R4 2.76027 -0.00003 0.00000 -0.00679 -0.00682 2.75344 R5 2.58344 0.00032 0.00000 0.01453 0.01447 2.59790 R6 2.55655 0.00002 0.00000 0.00404 0.00407 2.56062 R7 2.05978 0.00000 0.00000 -0.00020 -0.00020 2.05958 R8 2.74177 0.00003 0.00000 -0.00571 -0.00564 2.73613 R9 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05892 R10 2.55656 0.00001 0.00000 0.00403 0.00406 2.56062 R11 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05892 R12 2.05978 0.00000 0.00000 -0.00020 -0.00020 2.05958 R13 2.04868 0.00001 0.00000 0.00001 0.00001 2.04869 R14 4.53534 0.00350 0.00000 -0.07768 -0.07782 4.45752 R15 2.05162 -0.00006 0.00000 0.00044 0.00058 2.05220 R16 2.04873 0.00000 0.00000 -0.00004 -0.00004 2.04869 R17 4.53535 0.00350 0.00000 -0.07761 -0.07775 4.45759 R18 2.05164 -0.00006 0.00000 0.00042 0.00056 2.05220 R19 2.69215 0.00000 0.00000 0.00287 0.00287 2.69501 R20 2.68846 -0.00001 0.00000 0.00335 0.00335 2.69181 R21 4.67794 0.00091 0.00000 0.00071 0.00085 4.67880 R22 4.67858 0.00090 0.00000 0.00000 0.00014 4.67872 A1 2.05648 -0.00005 0.00000 0.00288 0.00296 2.05944 A2 2.09575 0.00008 0.00000 -0.00595 -0.00643 2.08932 A3 2.11793 0.00000 0.00000 0.00100 0.00133 2.11926 A4 2.05651 -0.00006 0.00000 0.00286 0.00293 2.05944 A5 2.09577 0.00008 0.00000 -0.00597 -0.00645 2.08932 A6 2.11787 0.00001 0.00000 0.00104 0.00138 2.11926 A7 2.12073 0.00000 0.00000 -0.00190 -0.00199 2.11873 A8 2.04182 0.00000 0.00000 0.00291 0.00295 2.04477 A9 2.12054 0.00000 0.00000 -0.00104 -0.00099 2.11955 A10 2.10575 0.00006 0.00000 -0.00103 -0.00103 2.10472 A11 2.12413 -0.00004 0.00000 -0.00146 -0.00147 2.12266 A12 2.05330 -0.00003 0.00000 0.00249 0.00249 2.05579 A13 2.10575 0.00006 0.00000 -0.00104 -0.00103 2.10472 A14 2.05330 -0.00003 0.00000 0.00250 0.00249 2.05579 A15 2.12412 -0.00004 0.00000 -0.00146 -0.00146 2.12266 A16 2.12074 -0.00001 0.00000 -0.00192 -0.00201 2.11873 A17 2.04180 0.00000 0.00000 0.00292 0.00297 2.04477 A18 2.12054 0.00000 0.00000 -0.00104 -0.00099 2.11955 A19 2.12013 0.00009 0.00000 -0.00574 -0.00573 2.11440 A20 1.57855 0.00064 0.00000 0.01978 0.01998 1.59853 A21 2.17556 0.00009 0.00000 -0.00831 -0.00897 2.16659 A22 1.99130 -0.00019 0.00000 -0.01685 -0.01695 1.97436 A23 1.94893 -0.00001 0.00000 0.00158 0.00120 1.95012 A24 2.12018 0.00009 0.00000 -0.00579 -0.00578 2.11440 A25 1.57843 0.00064 0.00000 0.01990 0.02009 1.59853 A26 2.17554 0.00009 0.00000 -0.00828 -0.00895 2.16660 A27 1.99097 -0.00018 0.00000 -0.01645 -0.01655 1.97442 A28 1.94894 -0.00001 0.00000 0.00157 0.00118 1.95012 A29 1.26462 -0.00077 0.00000 0.01801 0.01770 1.28232 A30 1.85498 0.00020 0.00000 0.01939 0.01919 1.87417 A31 1.98578 0.00004 0.00000 -0.00540 -0.00529 1.98049 A32 1.17411 -0.00042 0.00000 0.01588 0.01601 1.19012 A33 1.85521 0.00019 0.00000 0.01913 0.01893 1.87414 A34 1.98582 0.00004 0.00000 -0.00546 -0.00536 1.98046 A35 1.17416 -0.00042 0.00000 0.01581 0.01595 1.19011 A36 2.26307 -0.00003 0.00000 -0.02358 -0.02361 2.23946 A37 1.45774 0.00025 0.00000 0.02042 0.02038 1.47812 A38 1.45796 0.00024 0.00000 0.02017 0.02013 1.47809 A39 2.43317 -0.00016 0.00000 -0.00270 -0.00289 2.43028 A40 2.43318 -0.00016 0.00000 -0.00273 -0.00292 2.43025 A41 0.90152 -0.00006 0.00000 0.01332 0.01396 0.91548 D1 0.00033 0.00000 0.00000 -0.00038 -0.00038 -0.00005 D2 2.97152 0.00019 0.00000 -0.01365 -0.01353 2.95799 D3 -2.97084 -0.00019 0.00000 0.01289 0.01277 -2.95807 D4 0.00034 0.00000 0.00000 -0.00038 -0.00038 -0.00004 D5 0.02170 -0.00006 0.00000 0.00420 0.00420 0.02590 D6 -3.13517 -0.00006 0.00000 0.00186 0.00187 -3.13330 D7 2.99059 0.00014 0.00000 -0.00996 -0.00997 2.98062 D8 -0.16628 0.00014 0.00000 -0.01230 -0.01231 -0.17859 D9 2.88795 0.00019 0.00000 -0.03263 -0.03253 2.85541 D10 0.81261 -0.00006 0.00000 -0.02395 -0.02383 0.78877 D11 -0.57337 0.00089 0.00000 -0.08273 -0.08246 -0.65583 D12 -0.07711 0.00000 0.00000 -0.01903 -0.01905 -0.09616 D13 -2.15245 -0.00025 0.00000 -0.01036 -0.01035 -2.16280 D14 2.74476 0.00070 0.00000 -0.06914 -0.06898 2.67578 D15 -0.02216 0.00006 0.00000 -0.00368 -0.00369 -0.02584 D16 3.13462 0.00006 0.00000 -0.00125 -0.00126 3.13336 D17 -2.99106 -0.00013 0.00000 0.01049 0.01050 -2.98056 D18 0.16571 -0.00013 0.00000 0.01291 0.01292 0.17864 D19 -2.88789 -0.00019 0.00000 0.03256 0.03246 -2.85543 D20 -0.81302 0.00007 0.00000 0.02443 0.02431 -0.78871 D21 0.57326 -0.00089 0.00000 0.08281 0.08254 0.65581 D22 0.07718 -0.00001 0.00000 0.01896 0.01897 0.09616 D23 2.15205 0.00025 0.00000 0.01083 0.01082 2.16287 D24 -2.74485 -0.00070 0.00000 0.06921 0.06905 -2.67580 D25 0.02254 -0.00006 0.00000 0.00400 0.00400 0.02654 D26 -3.12365 -0.00002 0.00000 0.00348 0.00348 -3.12017 D27 -3.13492 -0.00006 0.00000 0.00150 0.00150 -3.13342 D28 0.00207 -0.00002 0.00000 0.00098 0.00099 0.00306 D29 0.00012 0.00000 0.00000 -0.00014 -0.00013 -0.00001 D30 3.13751 0.00004 0.00000 -0.00085 -0.00085 3.13666 D31 -3.13705 -0.00004 0.00000 0.00037 0.00037 -3.13668 D32 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00001 D33 -0.02254 0.00006 0.00000 -0.00400 -0.00400 -0.02654 D34 3.13502 0.00006 0.00000 -0.00160 -0.00160 3.13342 D35 3.12343 0.00002 0.00000 -0.00327 -0.00326 3.12017 D36 -0.00220 0.00002 0.00000 -0.00086 -0.00086 -0.00306 D37 -0.89310 0.00049 0.00000 0.01592 0.01596 -0.87714 D38 -2.67982 0.00051 0.00000 -0.00372 -0.00390 -2.68372 D39 1.00641 0.00025 0.00000 0.01730 0.01728 1.02369 D40 -1.36121 0.00052 0.00000 0.01631 0.01646 -1.34475 D41 -3.07703 0.00009 0.00000 0.01701 0.01715 -3.05989 D42 1.41944 0.00011 0.00000 -0.00263 -0.00271 1.41673 D43 -1.17752 -0.00015 0.00000 0.01839 0.01847 -1.15905 D44 2.73804 0.00012 0.00000 0.01740 0.01765 2.75569 D45 0.89320 -0.00049 0.00000 -0.01603 -0.01607 0.87713 D46 2.67961 -0.00050 0.00000 0.00397 0.00414 2.68375 D47 -1.00626 -0.00025 0.00000 -0.01749 -0.01748 -1.02374 D48 1.36136 -0.00052 0.00000 -0.01646 -0.01662 1.34474 D49 3.07702 -0.00009 0.00000 -0.01699 -0.01712 3.05989 D50 -1.41976 -0.00010 0.00000 0.00301 0.00309 -1.41667 D51 1.17755 0.00015 0.00000 -0.01845 -0.01853 1.15902 D52 -2.73801 -0.00012 0.00000 -0.01742 -0.01767 -2.75569 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.097981 0.001800 NO RMS Displacement 0.020784 0.001200 NO Predicted change in Energy= 3.907720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656227 0.729733 -0.649331 2 6 0 0.656144 -0.729379 -0.649716 3 6 0 1.799359 -1.413584 -0.059847 4 6 0 2.849280 -0.724185 0.448562 5 6 0 2.849344 0.723710 0.448978 6 6 0 1.799493 1.413495 -0.059049 7 6 0 -0.486914 1.411214 -0.993950 8 6 0 -0.487084 -1.410548 -0.994648 9 1 0 1.781443 -2.503318 -0.060366 10 1 0 3.714766 -1.232292 0.872649 11 1 0 3.714871 1.231497 0.873367 12 1 0 1.781674 2.503231 -0.058942 13 1 0 -0.606421 2.462162 -0.756161 14 1 0 -0.606694 -2.461611 -0.757418 15 16 0 -1.812895 0.000111 0.353118 16 8 0 -3.129013 0.000291 -0.196162 17 8 0 -1.428437 -0.000273 1.724701 18 1 0 -1.173427 1.094733 -1.773623 19 1 0 -1.173606 -1.093576 -1.774111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459111 0.000000 3 C 2.499610 1.457060 0.000000 4 C 2.851092 2.452771 1.355021 0.000000 5 C 2.452771 2.851092 2.435035 1.447895 0.000000 6 C 1.457059 2.499609 2.827079 2.435036 1.355022 7 C 1.374754 2.450962 3.752209 4.215561 3.699368 8 C 2.450960 1.374751 2.470159 3.699361 4.215551 9 H 3.473558 2.181855 1.089881 2.136491 3.437085 10 H 3.939623 3.453359 2.138036 1.089536 2.180458 11 H 3.453358 3.939623 3.396546 2.180458 1.089536 12 H 2.181854 3.473557 3.916855 3.437085 2.136492 13 H 2.146394 3.433851 4.614546 4.852426 4.051776 14 H 3.433850 2.146390 2.715522 4.051764 4.852408 15 S 2.762936 2.762967 3.900956 4.719067 4.719032 16 O 3.881428 3.881435 5.128984 6.056444 6.056426 17 O 3.242648 3.242674 3.949776 4.522327 4.522283 18 H 2.178277 2.817424 4.250428 4.942544 4.610890 19 H 2.817423 2.178277 3.446684 4.610893 4.942549 6 7 8 9 10 6 C 0.000000 7 C 2.470162 0.000000 8 C 3.752199 2.821762 0.000000 9 H 3.916855 4.619586 2.685748 0.000000 10 H 3.396546 5.303435 4.601534 2.494746 0.000000 11 H 2.138036 4.601540 5.303424 4.307997 2.463789 12 H 1.089881 2.685746 4.619575 5.006549 4.307997 13 H 2.715527 1.084121 3.881881 5.553559 5.913939 14 H 4.614532 3.881890 1.084121 2.488136 4.779472 15 S 3.900883 2.358820 2.358858 4.399703 5.687158 16 O 5.128949 3.099654 3.099650 5.513535 7.035547 17 O 3.949689 3.204657 3.204666 4.444662 5.356902 18 H 3.446683 1.085980 2.711881 4.961096 6.025963 19 H 4.250431 2.711858 1.085977 3.695485 5.560644 11 12 13 14 15 11 H 0.000000 12 H 2.494746 0.000000 13 H 4.779484 2.488132 0.000000 14 H 5.913918 5.553542 4.923773 0.000000 15 S 5.687106 4.399583 2.957664 2.957750 0.000000 16 O 7.035517 5.513473 3.569016 3.569041 1.426139 17 O 5.356832 4.444517 3.590818 3.590871 1.424447 18 H 5.560640 3.695487 1.796271 3.741850 2.475913 19 H 6.025970 4.961100 3.741818 1.796267 2.475873 16 17 18 19 16 O 0.000000 17 O 2.565477 0.000000 18 H 2.740530 3.674554 0.000000 19 H 2.740453 3.674498 2.188309 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 0.656149 0.729521 -0.645176 2 6 0 0.656168 -0.729590 -0.645118 3 6 0 1.801720 -1.413536 -0.059496 4 6 0 2.853563 -0.723909 0.444611 5 6 0 2.853526 0.723986 0.444587 6 6 0 1.801656 1.413543 -0.059558 7 6 0 -0.488374 1.410818 -0.985548 8 6 0 -0.488346 -1.410944 -0.985389 9 1 0 1.783879 -2.503271 -0.059614 10 1 0 3.720730 -1.231827 0.865480 11 1 0 3.720663 1.231962 0.865448 12 1 0 1.783760 2.503278 -0.059712 13 1 0 -0.607029 2.461830 -0.747615 14 1 0 -0.606957 -2.461944 -0.747375 15 16 0 -1.809000 0.000032 0.367101 16 8 0 -3.127246 -0.000048 -0.177051 17 8 0 -1.419205 0.000091 1.737177 18 1 0 -1.177895 1.094051 -1.762447 19 1 0 -1.177920 -1.094258 -1.762269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117953 0.7016839 0.6547804 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 337.8185601006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000113 -0.000021 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) = 0.398224009513E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.001256855 -0.000966671 0.000538829 2 6 0.001258061 0.000967664 0.000539922 3 6 -0.000432226 0.000014046 -0.000370928 4 6 0.000234652 0.000496776 0.000097649 5 6 0.000234723 -0.000496739 0.000097271 6 6 -0.000432249 -0.000013788 -0.000371751 7 6 -0.001837117 0.000107531 0.000493520 8 6 -0.001838187 -0.000108244 0.000491265 9 1 -0.000005394 0.000008757 0.000007441 10 1 -0.000012299 0.000006800 0.000007740 11 1 -0.000012393 -0.000006832 0.000007805 12 1 -0.000005259 -0.000008733 0.000007310 13 1 0.000048939 0.000037032 -0.000039211 14 1 0.000048284 -0.000036426 -0.000038432 15 16 0.001109766 -0.000002294 -0.000834397 16 8 0.000146379 0.000000808 0.000020036 17 8 -0.000084779 0.000000858 -0.000148219 18 1 0.000161144 0.000061087 -0.000252158 19 1 0.000161100 -0.000061632 -0.000253692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838187 RMS 0.000535202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180027 RMS 0.000221260 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 --- -0.03317 0.00523 0.00596 0.00698 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01595 0.01609 Eigenvalues --- 0.01733 0.01967 0.02038 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03509 Eigenvalues --- 0.03596 0.04327 0.06523 0.07896 0.10210 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11462 Eigenvalues --- 0.14752 0.14852 0.15950 0.22821 0.23452 Eigenvalues --- 0.25899 0.26182 0.26975 0.27100 0.27502 Eigenvalues --- 0.27975 0.30252 0.36523 0.38658 0.42331 Eigenvalues --- 0.49913 0.52524 0.57231 0.61211 0.64365 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52236 -0.52231 0.29999 -0.29996 0.24699 D14 R22 R21 A29 R3 1 -0.24698 -0.11463 -0.11445 0.10692 0.08539 RFO step: Lambda0=6.661409012D-05 Lambda=-1.94881152D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405682 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75732 -0.00058 0.00000 0.00167 0.00167 2.75899 R2 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R3 2.59791 0.00118 0.00000 -0.00114 -0.00114 2.59677 R4 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.59790 0.00118 0.00000 -0.00113 -0.00113 2.59677 R6 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00042 0.00000 0.00023 0.00023 2.73635 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R14 4.45752 -0.00072 0.00000 0.02063 0.02064 4.47816 R15 2.05220 0.00003 0.00000 -0.00020 -0.00020 2.05201 R16 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R17 4.45759 -0.00072 0.00000 0.02056 0.02056 4.47816 R18 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R19 2.69501 -0.00014 0.00000 -0.00094 -0.00094 2.69407 R20 2.69181 -0.00017 0.00000 -0.00116 -0.00116 2.69065 R21 4.67880 -0.00004 0.00000 0.00784 0.00784 4.68664 R22 4.67872 -0.00004 0.00000 0.00793 0.00793 4.68665 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A3 2.11926 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A6 2.11926 -0.00002 0.00000 -0.00089 -0.00088 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.11440 -0.00002 0.00000 0.00096 0.00096 2.11536 A20 1.59853 -0.00017 0.00000 -0.00493 -0.00492 1.59361 A21 2.16659 -0.00018 0.00000 0.00039 0.00037 2.16696 A22 1.97436 0.00013 0.00000 0.00427 0.00426 1.97862 A23 1.95012 0.00011 0.00000 0.00091 0.00090 1.95103 A24 2.11440 -0.00002 0.00000 0.00096 0.00096 2.11536 A25 1.59853 -0.00017 0.00000 -0.00493 -0.00492 1.59361 A26 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A27 1.97442 0.00013 0.00000 0.00419 0.00419 1.97861 A28 1.95012 0.00010 0.00000 0.00092 0.00091 1.95103 A29 1.28232 0.00033 0.00000 -0.00397 -0.00398 1.27834 A30 1.87417 -0.00012 0.00000 -0.00601 -0.00602 1.86815 A31 1.98049 0.00001 0.00000 0.00260 0.00261 1.98309 A32 1.19012 0.00015 0.00000 -0.00419 -0.00418 1.18594 A33 1.87414 -0.00012 0.00000 -0.00596 -0.00598 1.86816 A34 1.98046 0.00001 0.00000 0.00264 0.00264 1.98310 A35 1.19011 0.00015 0.00000 -0.00418 -0.00417 1.18594 A36 2.23946 0.00002 0.00000 0.00566 0.00567 2.24512 A37 1.47812 -0.00008 0.00000 -0.00569 -0.00570 1.47242 A38 1.47809 -0.00008 0.00000 -0.00565 -0.00566 1.47243 A39 2.43028 0.00004 0.00000 0.00145 0.00145 2.43173 A40 2.43025 0.00004 0.00000 0.00148 0.00148 2.43174 A41 0.91548 0.00002 0.00000 -0.00366 -0.00364 0.91184 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D2 2.95799 -0.00001 0.00000 0.00526 0.00526 2.96325 D3 -2.95807 0.00001 0.00000 -0.00516 -0.00517 -2.96324 D4 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D5 0.02590 0.00000 0.00000 -0.00062 -0.00062 0.02529 D6 -3.13330 0.00001 0.00000 -0.00010 -0.00010 -3.13340 D7 2.98062 -0.00001 0.00000 0.00503 0.00502 2.98564 D8 -0.17859 -0.00001 0.00000 0.00554 0.00554 -0.17305 D9 2.85541 0.00000 0.00000 0.00741 0.00742 2.86283 D10 0.78877 -0.00004 0.00000 0.00531 0.00532 0.79409 D11 -0.65583 -0.00031 0.00000 0.01533 0.01534 -0.64049 D12 -0.09616 0.00000 0.00000 0.00195 0.00195 -0.09421 D13 -2.16280 -0.00003 0.00000 -0.00015 -0.00015 -2.16295 D14 2.67578 -0.00030 0.00000 0.00987 0.00988 2.68566 D15 -0.02584 0.00000 0.00000 0.00055 0.00054 -0.02530 D16 3.13336 -0.00001 0.00000 0.00004 0.00004 3.13340 D17 -2.98056 0.00001 0.00000 -0.00509 -0.00509 -2.98565 D18 0.17864 0.00001 0.00000 -0.00560 -0.00560 0.17304 D19 -2.85543 0.00000 0.00000 -0.00739 -0.00740 -2.86283 D20 -0.78871 0.00004 0.00000 -0.00539 -0.00539 -0.79410 D21 0.65581 0.00031 0.00000 -0.01531 -0.01532 0.64049 D22 0.09616 0.00000 0.00000 -0.00194 -0.00194 0.09421 D23 2.16287 0.00003 0.00000 0.00007 0.00007 2.16294 D24 -2.67580 0.00030 0.00000 -0.00986 -0.00986 -2.68566 D25 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D26 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D27 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D28 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D30 3.13666 -0.00001 0.00000 0.00003 0.00003 3.13669 D31 -3.13668 0.00001 0.00000 0.00000 0.00000 -3.13669 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D34 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D35 3.12017 0.00001 0.00000 0.00058 0.00058 3.12074 D36 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D37 -0.87714 -0.00014 0.00000 -0.00309 -0.00309 -0.88023 D38 -2.68372 -0.00013 0.00000 0.00292 0.00290 -2.68081 D39 1.02369 -0.00002 0.00000 -0.00203 -0.00203 1.02167 D40 -1.34475 -0.00010 0.00000 -0.00244 -0.00243 -1.34719 D41 -3.05989 -0.00007 0.00000 -0.00294 -0.00293 -3.06281 D42 1.41673 -0.00006 0.00000 0.00307 0.00306 1.41979 D43 -1.15905 0.00005 0.00000 -0.00187 -0.00187 -1.16092 D44 2.75569 -0.00003 0.00000 -0.00228 -0.00228 2.75342 D45 0.87713 0.00014 0.00000 0.00311 0.00310 0.88023 D46 2.68375 0.00013 0.00000 -0.00296 -0.00294 2.68081 D47 -1.02374 0.00002 0.00000 0.00209 0.00209 -1.02165 D48 1.34474 0.00010 0.00000 0.00246 0.00245 1.34719 D49 3.05989 0.00007 0.00000 0.00293 0.00292 3.06281 D50 -1.41667 0.00006 0.00000 -0.00314 -0.00313 -1.41980 D51 1.15902 -0.00005 0.00000 0.00191 0.00191 1.16093 D52 -2.75569 0.00003 0.00000 0.00228 0.00227 -2.75342 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.019279 0.001800 NO RMS Displacement 0.004058 0.001200 NO Predicted change in Energy= 2.362894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654822 0.730181 -0.648396 2 6 0 0.654737 -0.729813 -0.648782 3 6 0 1.798768 -1.413623 -0.059278 4 6 0 2.848545 -0.724241 0.449065 5 6 0 2.848631 0.723774 0.449443 6 6 0 1.798935 1.413547 -0.058538 7 6 0 -0.484790 1.413963 -0.997705 8 6 0 -0.484952 -1.413279 -0.998461 9 1 0 1.780977 -2.503373 -0.059759 10 1 0 3.714086 -1.232212 0.873197 11 1 0 3.714233 1.231421 0.873839 12 1 0 1.781274 2.503299 -0.058449 13 1 0 -0.601283 2.466541 -0.766309 14 1 0 -0.601570 -2.465964 -0.767620 15 16 0 -1.814935 0.000055 0.361428 16 8 0 -3.127621 0.000286 -0.194725 17 8 0 -1.430245 -0.000324 1.732309 18 1 0 -1.175693 1.092534 -1.771309 19 1 0 -1.175812 -1.091360 -1.771899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459993 0.000000 3 C 2.500314 1.457367 0.000000 4 C 2.851698 2.453180 1.354877 0.000000 5 C 2.453180 2.851699 2.435052 1.448015 0.000000 6 C 1.457367 2.500314 2.827171 2.435052 1.354877 7 C 1.374151 2.452763 3.753736 4.216181 3.698959 8 C 2.452763 1.374151 2.469299 3.698960 4.216183 9 H 3.474275 2.181945 1.089895 2.136332 3.437100 10 H 3.940219 3.453757 2.137958 1.089534 2.180473 11 H 3.453757 3.940219 3.396465 2.180473 1.089534 12 H 2.181945 3.474276 3.916962 3.437099 2.136332 13 H 2.146311 3.436288 4.616905 4.853817 4.051814 14 H 3.436288 2.146311 2.714920 4.051816 4.853819 15 S 2.766320 2.766317 3.903117 4.720204 4.720208 16 O 3.878844 3.878845 5.127064 6.054251 6.054253 17 O 3.247906 3.247906 3.953950 4.525352 4.525356 18 H 2.177847 2.816289 4.249622 4.942187 4.611172 19 H 2.816289 2.177847 3.447469 4.611171 4.942187 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.753737 2.827242 0.000000 9 H 3.916962 4.621577 2.684008 0.000000 10 H 3.396465 5.304063 4.600848 2.494628 0.000000 11 H 2.137958 4.600848 5.304064 4.307873 2.463633 12 H 1.089895 2.684009 4.621578 5.006673 4.307873 13 H 2.714919 1.083990 3.888500 5.556476 5.915333 14 H 4.616907 3.888498 1.083990 2.485759 4.779049 15 S 3.903126 2.369739 2.369739 4.401719 5.687746 16 O 5.127066 3.102871 3.102879 5.511883 7.033382 17 O 3.953956 3.216686 3.216695 4.448450 5.359082 18 H 3.447469 1.085875 2.711736 4.960025 6.025594 19 H 4.249622 2.711739 1.085875 3.696999 5.561247 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 4.779047 2.485759 0.000000 14 H 5.915336 5.556478 4.932506 0.000000 15 S 5.687752 4.401733 2.971245 2.971237 0.000000 16 O 7.033384 5.511887 3.576521 3.576525 1.425640 17 O 5.359087 4.448460 3.607726 3.607732 1.423833 18 H 5.561247 3.696999 1.796627 3.741646 2.480062 19 H 6.025593 4.960024 3.741651 1.796627 2.480070 16 17 18 19 16 O 0.000000 17 O 2.567985 0.000000 18 H 2.736538 3.678922 0.000000 19 H 2.736554 3.678936 2.183893 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 0.656019 0.729998 -0.645300 2 6 0 0.656018 -0.729995 -0.645302 3 6 0 1.801628 -1.413585 -0.058615 4 6 0 2.852692 -0.724009 0.446796 5 6 0 2.852695 0.724006 0.446794 6 6 0 1.801633 1.413585 -0.058618 7 6 0 -0.484544 1.413623 -0.991804 8 6 0 -0.484543 -1.413619 -0.991816 9 1 0 1.783899 -2.503336 -0.058763 10 1 0 3.719370 -1.231819 0.868794 11 1 0 3.719376 1.231814 0.868789 12 1 0 1.783909 2.503336 -0.058770 13 1 0 -0.600492 2.466255 -0.760380 14 1 0 -0.600495 -2.466251 -0.760394 15 16 0 -1.811043 -0.000005 0.371179 16 8 0 -3.125181 0.000005 -0.181536 17 8 0 -1.422765 0.000000 1.741048 18 1 0 -1.177450 1.091950 -1.763511 19 1 0 -1.177444 -1.091943 -1.763527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039451 0.7010181 0.6546273 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 337.6915594176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000331 0.000004 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400102209414E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000194597 0.000160371 -0.000081896 2 6 -0.000194282 -0.000160337 -0.000082141 3 6 0.000072211 -0.000007150 0.000060868 4 6 -0.000036482 -0.000080968 -0.000013712 5 6 -0.000036526 0.000080961 -0.000013681 6 6 0.000072240 0.000007107 0.000061003 7 6 0.000319316 0.000010513 -0.000110594 8 6 0.000318995 -0.000010531 -0.000110110 9 1 0.000000724 -0.000001339 -0.000001397 10 1 0.000002222 -0.000000893 -0.000001183 11 1 0.000002243 0.000000898 -0.000001203 12 1 0.000000710 0.000001338 -0.000001392 13 1 -0.000011982 -0.000008062 0.000009463 14 1 -0.000011828 0.000007894 0.000009306 15 16 -0.000222753 0.000000415 0.000151374 16 8 -0.000029615 -0.000000163 0.000001994 17 8 0.000020938 -0.000000192 0.000021936 18 1 -0.000035761 -0.000014023 0.000050582 19 1 -0.000035773 0.000014162 0.000050783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319316 RMS 0.000092332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174747 RMS 0.000037549 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 --- -0.04078 0.00523 0.00596 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01397 0.01586 0.01609 Eigenvalues --- 0.01739 0.01967 0.02114 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03204 0.03510 Eigenvalues --- 0.03613 0.04360 0.06525 0.07900 0.10243 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14852 0.15952 0.22824 0.23453 Eigenvalues --- 0.25899 0.26182 0.26975 0.27100 0.27502 Eigenvalues --- 0.27975 0.30250 0.36511 0.38659 0.42331 Eigenvalues --- 0.49913 0.52522 0.57232 0.61189 0.64365 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D24 1 -0.52575 -0.52567 -0.29726 0.29726 0.24558 D14 R22 R21 A29 R3 1 -0.24557 -0.11102 -0.11087 0.10980 0.09197 RFO step: Lambda0=1.980581676D-06 Lambda=-5.98219643D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066465 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 4.47816 0.00014 0.00000 -0.00322 -0.00322 4.47494 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47816 0.00014 0.00000 -0.00322 -0.00322 4.47494 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R20 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R21 4.68664 0.00000 0.00000 -0.00134 -0.00134 4.68529 R22 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 A1 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A20 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A21 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A22 1.97862 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A23 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A26 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A27 1.97861 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A28 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A29 1.27834 -0.00006 0.00000 0.00063 0.00063 1.27898 A30 1.86815 0.00002 0.00000 0.00123 0.00123 1.86938 A31 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A32 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A33 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A34 1.98310 -0.00001 0.00000 -0.00069 -0.00069 1.98241 A35 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A36 2.24512 0.00000 0.00000 -0.00090 -0.00090 2.24422 A37 1.47242 0.00002 0.00000 0.00122 0.00122 1.47364 A38 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A39 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A40 2.43174 -0.00001 0.00000 -0.00049 -0.00049 2.43125 A41 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96325 0.00000 0.00000 -0.00078 -0.00078 2.96248 D3 -2.96324 0.00000 0.00000 0.00077 0.00076 -2.96247 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.02529 0.00000 0.00000 0.00006 0.00006 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D7 2.98564 0.00000 0.00000 -0.00078 -0.00078 2.98486 D8 -0.17305 0.00000 0.00000 -0.00083 -0.00083 -0.17388 D9 2.86283 0.00000 0.00000 -0.00121 -0.00121 2.86162 D10 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79325 D11 -0.64049 0.00006 0.00000 -0.00234 -0.00234 -0.64282 D12 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D13 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D14 2.68566 0.00006 0.00000 -0.00153 -0.00153 2.68413 D15 -0.02530 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D16 3.13340 0.00000 0.00000 0.00001 0.00001 3.13340 D17 -2.98565 0.00000 0.00000 0.00079 0.00079 -2.98487 D18 0.17304 0.00000 0.00000 0.00084 0.00084 0.17388 D19 -2.86283 0.00000 0.00000 0.00121 0.00121 -2.86162 D20 -0.79410 0.00000 0.00000 0.00085 0.00085 -0.79325 D21 0.64049 -0.00006 0.00000 0.00234 0.00234 0.64282 D22 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D23 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D24 -2.68566 -0.00006 0.00000 0.00153 0.00153 -2.68413 D25 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D26 -3.12074 0.00000 0.00000 0.00006 0.00006 -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 0.00001 0.00001 3.13669 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D38 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D39 1.02167 0.00000 0.00000 0.00007 0.00007 1.02173 D40 -1.34719 0.00002 0.00000 0.00038 0.00038 -1.34681 D41 -3.06281 0.00001 0.00000 0.00047 0.00047 -3.06235 D42 1.41979 0.00001 0.00000 -0.00071 -0.00071 1.41907 D43 -1.16092 -0.00001 0.00000 0.00005 0.00005 -1.16087 D44 2.75342 0.00000 0.00000 0.00036 0.00036 2.75377 D45 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D46 2.68081 -0.00002 0.00000 0.00070 0.00070 2.68151 D47 -1.02165 0.00000 0.00000 -0.00008 -0.00008 -1.02174 D48 1.34719 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D49 3.06281 -0.00001 0.00000 -0.00046 -0.00047 3.06235 D50 -1.41980 -0.00001 0.00000 0.00072 0.00072 -1.41908 D51 1.16093 0.00001 0.00000 -0.00006 -0.00006 1.16087 D52 -2.75342 0.00000 0.00000 -0.00036 -0.00036 -2.75377 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy= 6.912283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655060 0.730107 -0.648527 2 6 0 0.654975 -0.729739 -0.648912 3 6 0 1.798863 -1.413618 -0.059360 4 6 0 2.848653 -0.724226 0.449034 5 6 0 2.848737 0.723758 0.449416 6 6 0 1.799028 1.413541 -0.058615 7 6 0 -0.485122 1.413550 -0.997162 8 6 0 -0.485286 -1.412865 -0.997909 9 1 0 1.781059 -2.503364 -0.059856 10 1 0 3.714171 -1.232223 0.873181 11 1 0 3.714314 1.231431 0.873831 12 1 0 1.781352 2.503290 -0.058536 13 1 0 -0.602118 2.465859 -0.764735 14 1 0 -0.602405 -2.465284 -0.766038 15 16 0 -1.814686 0.000061 0.360006 16 8 0 -3.128083 0.000284 -0.194653 17 8 0 -1.429617 -0.000324 1.730882 18 1 0 -1.175330 1.092852 -1.771709 19 1 0 -1.175456 -1.091678 -1.772287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853628 15 S 2.765818 2.765818 3.902831 4.720089 4.720089 16 O 3.879538 3.879538 5.127594 6.054801 6.054801 17 O 3.246691 3.246690 3.952905 4.524463 4.524464 18 H 2.177946 2.816474 4.249747 4.942257 4.611154 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401455 5.687717 16 O 5.127595 3.102673 3.102674 5.512359 7.033902 17 O 3.952906 3.214551 3.214551 4.447516 5.358338 18 H 3.447367 1.085890 2.711742 4.960186 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561178 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556040 4.931143 0.000000 15 S 5.687718 4.401456 2.969095 2.969094 0.000000 16 O 7.033902 5.512360 3.575549 3.575549 1.425713 17 O 5.358339 4.447519 3.604848 3.604846 1.423931 18 H 5.561178 3.696791 1.796585 3.741650 2.479350 19 H 6.025664 4.960186 3.741650 1.796585 2.479351 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 2.737527 3.678022 0.000000 19 H 2.737528 3.678022 2.184529 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 0.729924 -0.645262 2 6 0 0.656046 -0.729922 -0.645263 3 6 0 1.801644 -1.413580 -0.058782 4 6 0 2.852832 -0.723993 0.446447 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801645 1.413580 -0.058780 7 6 0 -0.485162 1.413209 -0.990837 8 6 0 -0.485162 -1.413207 -0.990840 9 1 0 1.783903 -2.503327 -0.058940 10 1 0 3.719581 -1.231828 0.868269 11 1 0 3.719582 1.231826 0.868270 12 1 0 1.783904 2.503327 -0.058938 13 1 0 -0.601559 2.465573 -0.758356 14 1 0 -0.601560 -2.465571 -0.758360 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -3.125750 0.000001 -0.180454 17 8 0 -1.421823 -0.000002 1.740251 18 1 0 -1.177547 1.092266 -1.763337 19 1 0 -1.177547 -1.092263 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011205 0.6546371 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 337.7116950903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173706248E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000006259 0.000005335 -0.000002769 2 6 -0.000006208 -0.000005325 -0.000002773 3 6 0.000002342 -0.000000428 0.000002170 4 6 -0.000001119 -0.000002686 -0.000000380 5 6 -0.000001123 0.000002686 -0.000000380 6 6 0.000002344 0.000000428 0.000002183 7 6 0.000009569 0.000000335 -0.000004348 8 6 0.000009506 -0.000000334 -0.000004301 9 1 0.000000053 -0.000000055 -0.000000099 10 1 0.000000082 -0.000000035 -0.000000044 11 1 0.000000084 0.000000035 -0.000000044 12 1 0.000000052 0.000000054 -0.000000097 13 1 -0.000000535 -0.000000407 0.000000586 14 1 -0.000000519 0.000000388 0.000000569 15 16 -0.000005682 0.000000001 0.000005462 16 8 -0.000000933 -0.000000005 -0.000000175 17 8 0.000000054 0.000000003 0.000001190 18 1 -0.000000855 -0.000000178 0.000001624 19 1 -0.000000852 0.000000189 0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009569 RMS 0.000002903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005437 RMS 0.000001186 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 --- -0.03912 0.00523 0.00596 0.00698 0.00831 Eigenvalues --- 0.00863 0.01058 0.01397 0.01506 0.01609 Eigenvalues --- 0.01740 0.01967 0.02136 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03212 0.03510 Eigenvalues --- 0.03608 0.04341 0.06523 0.07899 0.10258 Eigenvalues --- 0.10353 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14853 0.15952 0.22823 0.23455 Eigenvalues --- 0.25900 0.26182 0.26978 0.27100 0.27502 Eigenvalues --- 0.27975 0.30254 0.36549 0.38659 0.42331 Eigenvalues --- 0.49913 0.52523 0.57232 0.61217 0.64365 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52677 -0.52662 -0.29567 0.29564 -0.24148 D24 R22 R21 A29 R3 1 0.24146 -0.11668 -0.11657 0.10926 0.09018 RFO step: Lambda0=1.963530331D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002175 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 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 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -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 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 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 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 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 -3.13349 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 0.00000 0.00000 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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D39 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D43 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D47 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D51 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 6.907632D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1927 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3263 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3263 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,16) 107.1079 -DE/DX = 0.0 ! ! A31 A(7,15,17) 113.584 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,15,16) 107.1079 -DE/DX = 0.0 ! ! A34 A(8,15,17) 113.584 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9871 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4334 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4334 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3002 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9588 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8311 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4209 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7893 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0202 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9588 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4498 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -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) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.639 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5411 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1664 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) 81.307 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) -66.5129 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 153.639 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -58.5411 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.3071 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5129 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655060 0.730107 -0.648527 2 6 0 0.654975 -0.729739 -0.648912 3 6 0 1.798863 -1.413618 -0.059360 4 6 0 2.848653 -0.724226 0.449034 5 6 0 2.848737 0.723758 0.449416 6 6 0 1.799028 1.413541 -0.058615 7 6 0 -0.485122 1.413550 -0.997162 8 6 0 -0.485286 -1.412865 -0.997909 9 1 0 1.781059 -2.503364 -0.059856 10 1 0 3.714171 -1.232223 0.873181 11 1 0 3.714314 1.231431 0.873831 12 1 0 1.781352 2.503290 -0.058536 13 1 0 -0.602118 2.465859 -0.764735 14 1 0 -0.602405 -2.465284 -0.766038 15 16 0 -1.814686 0.000061 0.360006 16 8 0 -3.128083 0.000284 -0.194653 17 8 0 -1.429617 -0.000324 1.730882 18 1 0 -1.175330 1.092852 -1.771709 19 1 0 -1.175456 -1.091678 -1.772287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853628 15 S 2.765818 2.765818 3.902831 4.720089 4.720089 16 O 3.879538 3.879538 5.127594 6.054801 6.054801 17 O 3.246691 3.246690 3.952905 4.524463 4.524464 18 H 2.177946 2.816474 4.249747 4.942257 4.611154 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401455 5.687717 16 O 5.127595 3.102673 3.102674 5.512359 7.033902 17 O 3.952906 3.214551 3.214551 4.447516 5.358338 18 H 3.447367 1.085890 2.711742 4.960186 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561178 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556040 4.931143 0.000000 15 S 5.687718 4.401456 2.969095 2.969094 0.000000 16 O 7.033902 5.512360 3.575549 3.575549 1.425713 17 O 5.358339 4.447519 3.604848 3.604846 1.423931 18 H 5.561178 3.696791 1.796585 3.741650 2.479350 19 H 6.025664 4.960186 3.741650 1.796585 2.479351 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 2.737527 3.678022 0.000000 19 H 2.737528 3.678022 2.184529 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 0.729924 -0.645262 2 6 0 0.656046 -0.729922 -0.645263 3 6 0 1.801644 -1.413580 -0.058782 4 6 0 2.852832 -0.723993 0.446447 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801645 1.413580 -0.058780 7 6 0 -0.485162 1.413209 -0.990837 8 6 0 -0.485162 -1.413207 -0.990840 9 1 0 1.783903 -2.503327 -0.058940 10 1 0 3.719581 -1.231828 0.868269 11 1 0 3.719582 1.231826 0.868270 12 1 0 1.783904 2.503327 -0.058938 13 1 0 -0.601559 2.465573 -0.758356 14 1 0 -0.601560 -2.465571 -0.758360 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -3.125750 0.000001 -0.180454 17 8 0 -1.421823 -0.000002 1.740251 18 1 0 -1.177547 1.092266 -1.763337 19 1 0 -1.177547 -1.092263 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011205 0.6546371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 40 1PX -0.15142 0.12078 0.30235 -0.09625 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 42 1PZ 0.14321 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C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 O -0.672865 17 O -0.643899 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071039 15 S 1.340363 16 O -0.672865 17 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116950903D+02 E-N=-6.035223117014D+02 KE=-3.434125108805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289213 29 O -0.329426 -0.355050 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263521 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230411 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077372 54 V 0.292947 -0.123734 55 V 0.301231 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125108805D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Chelotropic TS||0,1|C,0.655060256,0.7301068305,-0 .6485270741|C,0.6549752643,-0.7297390638,-0.6489124982|C,1.7988633041, -1.4136181517,-0.0593603405|C,2.8486526369,-0.7242257018,0.4490337213| C,2.8487371652,0.7237584063,0.4494155143|C,1.7990282232,1.4135414011,- 0.0586146805|C,-0.4851221925,1.4135500969,-0.9971619743|C,-0.485286397 ,-1.4128654874,-0.997908973|H,1.7810593933,-2.5033640945,-0.059856235| H,3.714170597,-1.2322233252,0.8731814585|H,3.7143144921,1.2314312399,0 .8738308847|H,1.7813515241,2.5032895252,-0.0585359101|H,-0.6021183743, 2.465859463,-0.7647353756|H,-0.6024053913,-2.4652837058,-0.7660378314| S,-1.8146856299,0.0000608085,0.3600059244|O,-3.1280828452,0.0002843023 ,-0.1946528981|O,-1.429617446,-0.0003244512,1.7308824969|H,-1.17532952 67,1.0928516199,-1.771709203|H,-1.1754560531,-1.0916777122,-1.77228700 63||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.039e-009|RM SF=2.903e-006|Dipole=1.2699368,0.0001282,-0.7647329|PG=C01 [X(C8H8O2S1 )]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:08:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_TS.chk" -------------- Chelotropic TS -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.655060256,0.7301068305,-0.6485270741 C,0,0.6549752643,-0.7297390638,-0.6489124982 C,0,1.7988633041,-1.4136181517,-0.0593603405 C,0,2.8486526369,-0.7242257018,0.4490337213 C,0,2.8487371652,0.7237584063,0.4494155143 C,0,1.7990282232,1.4135414011,-0.0586146805 C,0,-0.4851221925,1.4135500969,-0.9971619743 C,0,-0.485286397,-1.4128654874,-0.997908973 H,0,1.7810593933,-2.5033640945,-0.059856235 H,0,3.714170597,-1.2322233252,0.8731814585 H,0,3.7143144921,1.2314312399,0.8738308847 H,0,1.7813515241,2.5032895252,-0.0585359101 H,0,-0.6021183743,2.465859463,-0.7647353756 H,0,-0.6024053913,-2.4652837058,-0.7660378314 S,0,-1.8146856299,0.0000608085,0.3600059244 O,0,-3.1280828452,0.0002843023,-0.1946528981 O,0,-1.429617446,-0.0003244512,1.7308824969 H,0,-1.1753295267,1.0928516199,-1.771709203 H,0,-1.1754560531,-1.0916777122,-1.7722870063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 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) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3263 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3513 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.154 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3263 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 107.1079 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 113.584 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 107.1079 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 113.584 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9871 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5844 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.4334 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4334 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3002 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.3002 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2773 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7372 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9588 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4497 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8311 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4209 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7893 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0202 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9626 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9588 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4498 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8311 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4209 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7893 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 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) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.639 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 58.5411 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.1664 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4596 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) 81.307 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) -66.5129 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 157.7796 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 153.639 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -58.5411 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.1664 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4595 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.3071 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 66.5129 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -157.7796 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 0.655060 0.730107 -0.648527 2 6 0 0.654975 -0.729739 -0.648912 3 6 0 1.798863 -1.413618 -0.059360 4 6 0 2.848653 -0.724226 0.449034 5 6 0 2.848737 0.723758 0.449416 6 6 0 1.799028 1.413541 -0.058615 7 6 0 -0.485122 1.413550 -0.997162 8 6 0 -0.485286 -1.412865 -0.997909 9 1 0 1.781059 -2.503364 -0.059856 10 1 0 3.714171 -1.232223 0.873181 11 1 0 3.714314 1.231431 0.873831 12 1 0 1.781352 2.503290 -0.058536 13 1 0 -0.602118 2.465859 -0.764735 14 1 0 -0.602405 -2.465284 -0.766038 15 16 0 -1.814686 0.000061 0.360006 16 8 0 -3.128083 0.000284 -0.194653 17 8 0 -1.429617 -0.000324 1.730882 18 1 0 -1.175330 1.092852 -1.771709 19 1 0 -1.175456 -1.091678 -1.772287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853628 15 S 2.765818 2.765818 3.902831 4.720089 4.720089 16 O 3.879538 3.879538 5.127594 6.054801 6.054801 17 O 3.246691 3.246690 3.952905 4.524463 4.524464 18 H 2.177946 2.816474 4.249747 4.942257 4.611154 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401455 5.687717 16 O 5.127595 3.102673 3.102674 5.512359 7.033902 17 O 3.952906 3.214551 3.214551 4.447516 5.358338 18 H 3.447367 1.085890 2.711742 4.960186 6.025664 19 H 4.249747 2.711742 1.085890 3.696791 5.561178 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556040 4.931143 0.000000 15 S 5.687718 4.401456 2.969095 2.969094 0.000000 16 O 7.033902 5.512360 3.575549 3.575549 1.425713 17 O 5.358339 4.447519 3.604848 3.604846 1.423931 18 H 5.561178 3.696791 1.796585 3.741650 2.479350 19 H 6.025664 4.960186 3.741650 1.796585 2.479351 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 2.737527 3.678022 0.000000 19 H 2.737528 3.678022 2.184529 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 0.729924 -0.645262 2 6 0 0.656046 -0.729922 -0.645263 3 6 0 1.801644 -1.413580 -0.058782 4 6 0 2.852832 -0.723993 0.446447 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801645 1.413580 -0.058780 7 6 0 -0.485162 1.413209 -0.990837 8 6 0 -0.485162 -1.413207 -0.990840 9 1 0 1.783903 -2.503327 -0.058940 10 1 0 3.719581 -1.231828 0.868269 11 1 0 3.719582 1.231826 0.868270 12 1 0 1.783904 2.503327 -0.058938 13 1 0 -0.601559 2.465573 -0.758356 14 1 0 -0.601560 -2.465571 -0.758360 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -3.125750 0.000001 -0.180454 17 8 0 -1.421823 -0.000002 1.740251 18 1 0 -1.177547 1.092266 -1.763337 19 1 0 -1.177547 -1.092263 -1.763339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052779 0.7011205 0.6546371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239748004819 1.379355642040 -1.219368183748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239747576609 -1.379353395140 -1.219370229825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404613907516 -2.671278701202 -0.111081498021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391071994307 -1.368147692073 0.843663484811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391072845713 1.368145816811 0.843664569311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404615342835 2.671278782480 -0.111078970006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916822834111 2.670577631973 -1.872410799804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916823008729 -2.670573955616 -1.872416231345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371087983479 -4.730602213018 -0.111381225258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028990017354 -2.327818047528 1.640790906784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028991607550 2.327814536268 1.640792428912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371090662912 4.730602315545 -0.111377077852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.136782287542 4.659256866977 -1.433085299533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136783600027 -4.659253584951 -1.433093251017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421882923256 -0.000000595954 0.700092550371 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906810637188 0.000001674799 -0.341007984276 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.686855387259 -0.000004342777 3.288596951083 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225241491653 2.064084274210 -3.332223410193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.225240898166 -2.064078044055 -3.332228460484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116950903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_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) = 0.400173706259E-02 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 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53 54 55 51 1PZ 1.63910 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66810 54 1PY 0.00000 0.00000 0.00000 1.63617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46483 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82430 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96332 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96332 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13172 28 1PZ 1.08881 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83412 38 14 H 1S 0.83412 39 15 S 1S 1.80180 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87419 49 1PX 1.51518 50 1PY 1.64440 51 1PZ 1.63910 52 17 O 1S 1.87481 53 1PX 1.66810 54 1PY 1.63617 55 1PZ 1.46483 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 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 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0.849773 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 0.844514 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659637 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 0.824297 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 O -0.672865 17 O -0.643899 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071039 15 S 1.340363 16 O -0.672865 17 O -0.643899 APT charges: 1 1 C -0.081976 2 C -0.081976 3 C -0.166467 4 C -0.161549 5 C -0.161549 6 C -0.166468 7 C -0.264694 8 C -0.264694 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.220283 14 H 0.220283 15 S 1.671519 16 O -0.955816 17 O -0.792358 18 H 0.123266 19 H 0.123266 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081976 2 C -0.081976 3 C 0.012537 4 C 0.028914 5 C 0.028915 6 C 0.012537 7 C 0.078855 8 C 0.078856 15 S 1.671519 16 O -0.955816 17 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116950903D+02 E-N=-6.035223117161D+02 KE=-3.434125108943D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101019 3 O -1.091790 -0.871274 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289213 29 O -0.329426 -0.355050 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263521 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230411 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077372 54 V 0.292947 -0.123734 55 V 0.301231 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125108943D+01 Exact polarizability: 160.780 0.000 107.373 19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5845 -1.6281 -1.5234 -0.2532 -0.0181 0.8004 Low frequencies --- 1.4207 73.6306 77.7396 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121143 77.6699994 29.4634622 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 -- -486.5845 73.6306 77.7396 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2026 3.4689 1.5960 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 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 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 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 97.9612 149.9220 165.3642 Red. masses -- 6.5299 10.1532 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4986 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 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 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 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 19 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6210 241.4281 287.6646 Red. masses -- 5.2896 13.2163 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8108 24.9355 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 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 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 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.2076 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 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 0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 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 0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 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 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 19 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2674 486.3358 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1010 0.3609 1.1512 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 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 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 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2469 729.4197 741.3099 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -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 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 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 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 19 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0149 820.6276 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3848 6.3431 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 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 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 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 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 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 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 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 19 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6676 976.2044 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3294 194.9170 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 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 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 0.09 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 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1417 1049.1256 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3469 2.1927 3.3094 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 0.25 0.15 -0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 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 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 19 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0157 1193.3612 1223.1988 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2420 1.5615 220.8414 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 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 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 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8146 1304.7061 1314.1227 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0236 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 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 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 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7710 1381.9458 1449.3280 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9105 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 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 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 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 19 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.4219 1640.6204 1652.0159 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3450 3.5656 2.3311 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 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 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 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 19 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2828 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0398 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 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 19 1 0.01 0.00 -0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4835 53.1461 58.9201 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 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 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 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1153 249.3996 21.1311 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 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 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 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - 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 -- 899.995572574.081482756.85765 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188634D-43 -43.724379 -100.679104 Total V=0 0.613715D+17 16.787967 38.655721 Vib (Bot) 0.243569D-57 -57.613378 -132.659706 Vib (Bot) 1 0.279963D+01 0.447101 1.029488 Vib (Bot) 2 0.265006D+01 0.423256 0.974583 Vib (Bot) 3 0.209581D+01 0.321352 0.739939 Vib (Bot) 4 0.135253D+01 0.131146 0.301975 Vib (Bot) 5 0.122050D+01 0.086538 0.199260 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811641D+00 -0.090636 -0.208697 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407032 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792442D+03 2.898967 6.675119 Vib (V=0) 1 0.334393D+01 0.524257 1.207147 Vib (V=0) 2 0.319682D+01 0.504718 1.162156 Vib (V=0) 3 0.265463D+01 0.424003 0.976304 Vib (V=0) 4 0.194199D+01 0.288247 0.663712 Vib (V=0) 5 0.181895D+01 0.259820 0.598257 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006255 0.000005339 -0.000002772 2 6 -0.000006205 -0.000005328 -0.000002776 3 6 0.000002338 -0.000000428 0.000002170 4 6 -0.000001117 -0.000002683 -0.000000379 5 6 -0.000001121 0.000002683 -0.000000380 6 6 0.000002341 0.000000427 0.000002182 7 6 0.000009568 0.000000335 -0.000004346 8 6 0.000009505 -0.000000334 -0.000004299 9 1 0.000000053 -0.000000055 -0.000000099 10 1 0.000000082 -0.000000035 -0.000000044 11 1 0.000000083 0.000000035 -0.000000044 12 1 0.000000052 0.000000054 -0.000000097 13 1 -0.000000535 -0.000000407 0.000000587 14 1 -0.000000520 0.000000388 0.000000569 15 16 -0.000005683 0.000000000 0.000005465 16 8 -0.000000931 -0.000000004 -0.000000178 17 8 0.000000052 0.000000003 0.000001190 18 1 -0.000000855 -0.000000179 0.000001624 19 1 -0.000000851 0.000000189 0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009568 RMS 0.000002903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005437 RMS 0.000001186 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D24 R22 R21 A29 R3 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002148 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 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 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96248 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -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 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 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 -2.98487 0.00000 0.00000 0.00003 0.00003 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 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 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D39 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D43 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D47 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D51 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.923367D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1927 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3263 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3513 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3263 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,16) 107.1079 -DE/DX = 0.0 ! ! A31 A(7,15,17) 113.584 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,15,16) 107.1079 -DE/DX = 0.0 ! ! A34 A(8,15,17) 113.584 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9871 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4334 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4334 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3002 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9588 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8311 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4209 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7893 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0202 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9626 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9588 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4498 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -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) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.639 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5411 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1664 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) 81.307 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) -66.5129 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7796 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 153.639 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -58.5411 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.3071 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5129 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ch elotropic TS||0,1|C,0.655060256,0.7301068305,-0.6485270741|C,0.6549752 643,-0.7297390638,-0.6489124982|C,1.7988633041,-1.4136181517,-0.059360 3405|C,2.8486526369,-0.7242257018,0.4490337213|C,2.8487371652,0.723758 4063,0.4494155143|C,1.7990282232,1.4135414011,-0.0586146805|C,-0.48512 21925,1.4135500969,-0.9971619743|C,-0.485286397,-1.4128654874,-0.99790 8973|H,1.7810593933,-2.5033640945,-0.059856235|H,3.714170597,-1.232223 3252,0.8731814585|H,3.7143144921,1.2314312399,0.8738308847|H,1.7813515 241,2.5032895252,-0.0585359101|H,-0.6021183743,2.465859463,-0.76473537 56|H,-0.6024053913,-2.4652837058,-0.7660378314|S,-1.8146856299,0.00006 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:08:45 2018.