Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6552. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transi tion State Optimisation XylyleneSO2 Cheletropic.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84043 -0.72529 -0.45653 C -1.79696 -1.41508 0.05879 C -0.6512 -0.73334 0.6556 C -0.65111 0.73322 0.65571 C -1.79656 1.4152 0.05853 C -2.84017 0.7256 -0.45678 H -3.70413 -1.23077 -0.88748 H -1.77995 -2.50492 0.0606 H -1.77913 2.50503 0.06007 H -3.70365 1.23123 -0.88801 O 3.11883 -0.00009 0.1764 S 1.80992 0.00026 -0.38589 O 1.40694 -0.00045 -1.75033 C 0.47523 1.41856 1.01685 H 0.5849 2.4769 0.80893 H 1.19456 1.07867 1.7556 C 0.4751 -1.41883 1.01656 H 1.19451 -1.07904 1.75526 H 0.58467 -2.47712 0.80831 Add virtual bond connecting atoms C14 and S12 Dist= 4.54D+00. Add virtual bond connecting atoms H16 and S12 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S12 Dist= 4.54D+00. Add virtual bond connecting atoms H18 and S12 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4509 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4666 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.367 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.367 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4246 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4227 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.4001 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.4754 calculate D2E/DX2 analytically ! ! R17 R(12,17) 2.4005 calculate D2E/DX2 analytically ! ! R18 R(12,18) 2.4755 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0857 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6508 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7041 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6446 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5114 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4989 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9837 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8261 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.3389 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.0919 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8265 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.0929 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.3348 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5102 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9813 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5026 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6508 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.644 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.7047 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 129.7018 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 106.2839 calculate D2E/DX2 analytically ! ! A21 A(11,12,16) 83.5144 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 106.2699 calculate D2E/DX2 analytically ! ! A23 A(11,12,18) 83.5066 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 113.7844 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 139.419 calculate D2E/DX2 analytically ! ! A26 A(13,12,17) 113.735 calculate D2E/DX2 analytically ! ! A27 A(13,12,18) 139.3654 calculate D2E/DX2 analytically ! ! A28 A(14,12,17) 72.4623 calculate D2E/DX2 analytically ! ! A29 A(14,12,18) 67.2873 calculate D2E/DX2 analytically ! ! A30 A(16,12,17) 67.2871 calculate D2E/DX2 analytically ! ! A31 A(16,12,18) 51.6749 calculate D2E/DX2 analytically ! ! A32 A(4,14,12) 90.4313 calculate D2E/DX2 analytically ! ! A33 A(4,14,15) 121.4725 calculate D2E/DX2 analytically ! ! A34 A(4,14,16) 124.6607 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 114.1123 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6599 calculate D2E/DX2 analytically ! ! A37 A(3,17,12) 90.4258 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 124.6573 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 121.4701 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 114.1195 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2934 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6199 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9664 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1202 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0123 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7437 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7628 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0068 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2407 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -171.3706 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.6331 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 9.5032 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0227 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -170.2628 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 170.2353 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.0049 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 123.3471 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -157.2843 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 4.4214 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -46.5622 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 32.8065 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -165.4878 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2696 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6027 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 171.382 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -9.4903 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,12) 46.5776 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 165.4992 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -32.8101 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,12) -123.3136 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -4.392 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 157.2986 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2872 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.9668 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6245 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1214 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,4) -153.5094 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,15) 81.3641 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,4) 57.6204 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -67.5061 calculate D2E/DX2 analytically ! ! D41 D(17,12,14,4) -51.1652 calculate D2E/DX2 analytically ! ! D42 D(17,12,14,15) -176.2917 calculate D2E/DX2 analytically ! ! D43 D(18,12,14,4) -77.9863 calculate D2E/DX2 analytically ! ! D44 D(18,12,14,15) 156.8872 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) 153.5271 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,19) -81.3499 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,3) -57.6851 calculate D2E/DX2 analytically ! ! D48 D(13,12,17,19) 67.438 calculate D2E/DX2 analytically ! ! D49 D(14,12,17,3) 51.1642 calculate D2E/DX2 analytically ! ! D50 D(14,12,17,19) 176.2873 calculate D2E/DX2 analytically ! ! D51 D(16,12,17,3) 77.9879 calculate D2E/DX2 analytically ! ! D52 D(16,12,17,19) -156.889 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840426 -0.725294 -0.456526 2 6 0 -1.796957 -1.415075 0.058794 3 6 0 -0.651198 -0.733335 0.655604 4 6 0 -0.651110 0.733219 0.655706 5 6 0 -1.796559 1.415197 0.058533 6 6 0 -2.840169 0.725604 -0.456777 7 1 0 -3.704131 -1.230771 -0.887477 8 1 0 -1.779945 -2.504917 0.060601 9 1 0 -1.779132 2.505025 0.060065 10 1 0 -3.703650 1.231229 -0.888008 11 8 0 3.118830 -0.000091 0.176399 12 16 0 1.809915 0.000259 -0.385893 13 8 0 1.406937 -0.000454 -1.750334 14 6 0 0.475232 1.418558 1.016853 15 1 0 0.584900 2.476899 0.808933 16 1 0 1.194559 1.078665 1.755602 17 6 0 0.475096 -1.418834 1.016561 18 1 0 1.194508 -1.079038 1.755256 19 1 0 0.584672 -2.477118 0.808309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.455528 1.460724 0.000000 4 C 2.856121 2.506878 1.466554 0.000000 5 C 2.436523 2.830272 2.506898 1.460741 0.000000 6 C 1.450898 2.436516 2.856132 2.455536 1.352851 7 H 1.089593 2.136986 3.456724 3.944567 3.396309 8 H 2.135205 1.089976 2.183255 3.480509 3.920150 9 H 3.439211 3.920141 3.480500 2.183236 1.089968 10 H 2.181585 3.396298 3.944580 3.456742 2.137003 11 O 6.036493 5.116735 3.870452 3.870391 5.116442 12 S 4.707132 3.900057 2.771273 2.771065 3.899515 13 O 4.498825 3.941958 3.249857 3.250056 3.941885 14 C 4.214325 3.756354 2.455604 1.367027 2.465649 15 H 4.856777 4.624220 3.443407 2.142806 2.713238 16 H 4.942558 4.248184 2.810722 2.176143 3.455443 17 C 3.693734 2.465676 1.367018 2.455583 3.756323 18 H 4.614955 3.455397 2.176092 2.810621 4.248124 19 H 4.049690 2.713276 2.142772 3.443357 4.624126 6 7 8 9 10 6 C 0.000000 7 H 2.181590 0.000000 8 H 3.439189 2.494953 0.000000 9 H 2.135243 4.308089 5.009942 0.000000 10 H 1.089595 2.462000 4.308049 2.495029 0.000000 11 O 6.036325 7.014214 5.503232 5.502651 7.013939 12 S 4.706849 5.672012 4.400268 4.399317 5.671579 13 O 4.498706 5.327403 4.439374 4.439145 5.327171 14 C 3.693732 5.302121 4.625354 2.679181 4.596373 15 H 4.049710 5.917805 5.565158 2.479968 4.777339 16 H 4.615008 6.026319 4.956083 3.708394 5.568160 17 C 4.214300 4.596375 2.679299 4.625267 5.302088 18 H 4.942514 5.568099 3.708417 4.955978 6.026287 19 H 4.856687 4.777332 2.480172 5.564997 5.917688 11 12 13 14 15 11 O 0.000000 12 S 1.424581 0.000000 13 O 2.577378 1.422706 0.000000 14 C 3.115692 2.400135 3.246382 0.000000 15 H 3.599497 3.010318 3.655526 1.084133 0.000000 16 H 2.713009 2.475404 3.674396 1.085684 1.795251 17 C 3.115772 2.400509 3.245895 2.837392 3.902807 18 H 2.712919 2.475505 3.673912 2.701959 3.729858 19 H 3.599574 3.010770 3.654673 3.902789 4.954017 16 17 18 19 16 H 0.000000 17 C 2.702094 0.000000 18 H 2.157703 1.085673 0.000000 19 H 3.730003 1.084131 1.795337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840426 0.725294 0.456526 2 6 0 -1.796957 1.415075 -0.058794 3 6 0 -0.651198 0.733335 -0.655604 4 6 0 -0.651110 -0.733219 -0.655706 5 6 0 -1.796559 -1.415197 -0.058533 6 6 0 -2.840169 -0.725604 0.456777 7 1 0 -3.704131 1.230771 0.887477 8 1 0 -1.779945 2.504917 -0.060601 9 1 0 -1.779132 -2.505025 -0.060065 10 1 0 -3.703650 -1.231229 0.888008 11 8 0 3.118830 0.000091 -0.176399 12 16 0 1.809915 -0.000259 0.385893 13 8 0 1.406937 0.000454 1.750334 14 6 0 0.475232 -1.418558 -1.016853 15 1 0 0.584900 -2.476899 -0.808933 16 1 0 1.194559 -1.078665 -1.755602 17 6 0 0.475096 1.418834 -1.016561 18 1 0 1.194508 1.079038 -1.755256 19 1 0 0.584672 2.477118 -0.808309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772071 0.7024174 0.6576007 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 337.5466895369 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) = 0.367830297978E-02 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.98D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.39D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.27D-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 -- -1.17795 -1.10892 -1.09288 -1.03208 -0.99873 Alpha occ. eigenvalues -- -0.91165 -0.85771 -0.78180 -0.73637 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60247 -0.55278 -0.55240 Alpha occ. eigenvalues -- -0.54176 -0.53769 -0.53234 -0.52074 -0.51073 Alpha occ. eigenvalues -- -0.48242 -0.46646 -0.44275 -0.43361 -0.43047 Alpha occ. eigenvalues -- -0.41483 -0.40135 -0.33007 -0.32982 Alpha virt. eigenvalues -- -0.05276 -0.01506 0.01754 0.02748 0.04341 Alpha virt. eigenvalues -- 0.08167 0.10364 0.12930 0.13320 0.14640 Alpha virt. eigenvalues -- 0.15854 0.17093 0.17721 0.18394 0.19705 Alpha virt. eigenvalues -- 0.19768 0.20256 0.20416 0.20836 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22089 0.29290 0.29746 Alpha virt. eigenvalues -- 0.30419 0.30743 0.34131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943695 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943964 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124386 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844181 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844199 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.660696 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.709196 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.631760 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405631 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834304 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823705 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.405842 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823692 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834273 Mulliken charges: 1 1 C -0.124301 2 C -0.173509 3 C 0.056305 4 C 0.056036 5 C -0.173414 6 C -0.124386 7 H 0.150371 8 H 0.155819 9 H 0.155801 10 H 0.150377 11 O -0.660696 12 S 1.290804 13 O -0.631760 14 C -0.405631 15 H 0.165696 16 H 0.176295 17 C -0.405842 18 H 0.176308 19 H 0.165727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026070 2 C -0.017690 3 C 0.056305 4 C 0.056036 5 C -0.017614 6 C 0.025990 11 O -0.660696 12 S 1.290804 13 O -0.631760 14 C -0.063640 17 C -0.063807 APT charges: 1 1 C -0.124301 2 C -0.173509 3 C 0.056305 4 C 0.056036 5 C -0.173414 6 C -0.124386 7 H 0.150371 8 H 0.155819 9 H 0.155801 10 H 0.150377 11 O -0.660696 12 S 1.290804 13 O -0.631760 14 C -0.405631 15 H 0.165696 16 H 0.176295 17 C -0.405842 18 H 0.176308 19 H 0.165727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026070 2 C -0.017690 3 C 0.056305 4 C 0.056036 5 C -0.017614 6 C 0.025990 11 O -0.660696 12 S 1.290804 13 O -0.631760 14 C -0.063640 17 C -0.063807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2668 Y= -0.0033 Z= -1.9197 Tot= 3.7891 N-N= 3.375466895369D+02 E-N=-6.032022124682D+02 KE=-3.433723034718D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.876 -0.003 80.311 -31.015 0.005 56.423 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 0.000001025 0.000012984 -0.000007514 2 6 0.000004348 0.000009232 0.000002507 3 6 -0.000007352 -0.000015949 0.000002087 4 6 -0.000008086 0.000029367 -0.000021582 5 6 0.000004134 -0.000027310 0.000011469 6 6 0.000001036 -0.000002746 0.000006520 7 1 0.000003990 -0.000003418 -0.000000044 8 1 -0.000002296 -0.000006283 0.000001177 9 1 -0.000008949 0.000008072 -0.000000463 10 1 0.000007054 0.000003954 -0.000000493 11 8 0.000015187 0.000007541 -0.000015915 12 16 0.005329697 -0.000033040 -0.005728568 13 8 0.000045203 0.000011782 0.000065362 14 6 -0.002697025 0.002843187 0.002856595 15 1 0.000004245 0.000007345 -0.000011521 16 1 -0.000006839 -0.000001502 0.000000991 17 6 -0.002693653 -0.002830173 0.002844412 18 1 0.000000415 -0.000007281 -0.000003379 19 1 0.000007866 -0.000005761 -0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728568 RMS 0.001377183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003542834 RMS 0.000546047 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 --- -0.02407 0.00523 0.00594 0.00695 0.00823 Eigenvalues --- 0.00863 0.01057 0.01393 0.01495 0.01609 Eigenvalues --- 0.01732 0.01966 0.02022 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03573 0.04282 0.06527 0.07906 0.10221 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11465 Eigenvalues --- 0.14752 0.14853 0.15957 0.22829 0.23460 Eigenvalues --- 0.25901 0.26183 0.26981 0.27101 0.27503 Eigenvalues --- 0.27975 0.30263 0.36637 0.38654 0.42331 Eigenvalues --- 0.49912 0.52520 0.57257 0.61351 0.64373 Eigenvalues --- 0.70765 Eigenvectors required to have negative eigenvalues: R15 R17 D29 D21 D32 1 0.51742 0.51740 0.30398 -0.30395 0.24363 D18 R16 R18 A28 A19 1 -0.24361 0.12674 0.12663 -0.10398 0.08372 RFO step: Lambda0=1.001260077D-03 Lambda=-2.40759364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02096707 RMS(Int)= 0.00054200 Iteration 2 RMS(Cart)= 0.00047934 RMS(Int)= 0.00017857 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55650 0.00002 0.00000 0.00409 0.00412 2.56062 R2 2.74180 0.00004 0.00000 -0.00574 -0.00567 2.73613 R3 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05893 R4 2.76037 -0.00003 0.00000 -0.00690 -0.00693 2.75344 R5 2.05976 0.00001 0.00000 -0.00018 -0.00018 2.05958 R6 2.77139 0.00063 0.00000 -0.01389 -0.01408 2.75730 R7 2.58329 0.00034 0.00000 0.01468 0.01462 2.59791 R8 2.76040 -0.00004 0.00000 -0.00693 -0.00697 2.75343 R9 2.58331 0.00033 0.00000 0.01468 0.01461 2.59792 R10 2.55652 0.00001 0.00000 0.00407 0.00410 2.56062 R11 2.05974 0.00001 0.00000 -0.00016 -0.00016 2.05958 R12 2.05904 0.00000 0.00000 -0.00011 -0.00011 2.05893 R13 2.69207 0.00001 0.00000 0.00297 0.00297 2.69504 R14 2.68852 -0.00008 0.00000 0.00332 0.00332 2.69184 R15 4.53560 0.00354 0.00000 -0.07831 -0.07847 4.45713 R16 4.67784 0.00092 0.00000 0.00063 0.00078 4.67861 R17 4.53630 0.00353 0.00000 -0.07885 -0.07900 4.45730 R18 4.67803 0.00091 0.00000 0.00051 0.00066 4.67869 R19 2.04871 0.00001 0.00000 -0.00002 -0.00002 2.04870 R20 2.05164 -0.00007 0.00000 0.00042 0.00057 2.05221 R21 2.05162 -0.00007 0.00000 0.00043 0.00058 2.05221 R22 2.04871 0.00001 0.00000 -0.00002 -0.00002 2.04869 A1 2.10575 0.00006 0.00000 -0.00104 -0.00103 2.10472 A2 2.12414 -0.00004 0.00000 -0.00147 -0.00148 2.12266 A3 2.05329 -0.00003 0.00000 0.00251 0.00251 2.05579 A4 2.12077 -0.00001 0.00000 -0.00196 -0.00205 2.11873 A5 2.12056 0.00000 0.00000 -0.00105 -0.00101 2.11955 A6 2.04175 0.00001 0.00000 0.00298 0.00302 2.04477 A7 2.05645 -0.00006 0.00000 0.00291 0.00299 2.05944 A8 2.11776 0.00001 0.00000 0.00117 0.00151 2.11927 A9 2.09600 0.00008 0.00000 -0.00622 -0.00672 2.08928 A10 2.05646 -0.00006 0.00000 0.00291 0.00299 2.05945 A11 2.09602 0.00007 0.00000 -0.00625 -0.00674 2.08928 A12 2.11769 0.00002 0.00000 0.00124 0.00158 2.11928 A13 2.12075 0.00000 0.00000 -0.00194 -0.00203 2.11873 A14 2.04171 0.00001 0.00000 0.00302 0.00307 2.04477 A15 2.12062 -0.00001 0.00000 -0.00112 -0.00107 2.11955 A16 2.10575 0.00006 0.00000 -0.00104 -0.00103 2.10472 A17 2.05328 -0.00002 0.00000 0.00252 0.00252 2.05579 A18 2.12415 -0.00004 0.00000 -0.00148 -0.00149 2.12266 A19 2.26372 -0.00005 0.00000 -0.02437 -0.02440 2.23932 A20 1.85500 0.00020 0.00000 0.01938 0.01918 1.87418 A21 1.45760 0.00025 0.00000 0.02057 0.02053 1.47813 A22 1.85476 0.00020 0.00000 0.01973 0.01953 1.87429 A23 1.45747 0.00025 0.00000 0.02079 0.02075 1.47822 A24 1.98591 0.00005 0.00000 -0.00566 -0.00556 1.98036 A25 2.43332 -0.00016 0.00000 -0.00295 -0.00315 2.43017 A26 1.98505 0.00006 0.00000 -0.00455 -0.00444 1.98061 A27 2.43239 -0.00015 0.00000 -0.00177 -0.00197 2.43042 A28 1.26471 -0.00079 0.00000 0.01800 0.01767 1.28238 A29 1.17438 -0.00043 0.00000 0.01566 0.01580 1.19019 A30 1.17438 -0.00044 0.00000 0.01566 0.01580 1.19018 A31 0.90190 -0.00007 0.00000 0.01299 0.01365 0.91555 A32 1.57832 0.00066 0.00000 0.02012 0.02033 1.59866 A33 2.12010 0.00009 0.00000 -0.00572 -0.00571 2.11439 A34 2.17574 0.00009 0.00000 -0.00848 -0.00916 2.16658 A35 1.99164 -0.00020 0.00000 -0.01726 -0.01737 1.97426 A36 1.94883 -0.00001 0.00000 0.00165 0.00126 1.95010 A37 1.57823 0.00065 0.00000 0.02018 0.02039 1.59862 A38 2.17568 0.00010 0.00000 -0.00840 -0.00909 2.16659 A39 2.12005 0.00009 0.00000 -0.00567 -0.00566 2.11439 A40 1.99176 -0.00020 0.00000 -0.01738 -0.01749 1.97427 A41 1.94899 -0.00002 0.00000 0.00150 0.00111 1.95011 D1 0.02257 -0.00006 0.00000 0.00397 0.00397 0.02655 D2 -3.13496 -0.00006 0.00000 0.00153 0.00154 -3.13342 D3 -3.12355 -0.00002 0.00000 0.00340 0.00340 -3.12016 D4 0.00210 -0.00002 0.00000 0.00096 0.00096 0.00306 D5 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D6 3.13712 0.00004 0.00000 -0.00044 -0.00044 3.13668 D7 -3.13745 -0.00004 0.00000 0.00079 0.00079 -3.13667 D8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00001 D9 -0.02165 0.00006 0.00000 -0.00422 -0.00423 -0.02589 D10 -2.99098 -0.00013 0.00000 0.01048 0.01049 -2.98049 D11 3.13519 0.00006 0.00000 -0.00186 -0.00186 3.13333 D12 0.16586 -0.00014 0.00000 0.01285 0.01286 0.17872 D13 -0.00040 0.00000 0.00000 0.00041 0.00041 0.00001 D14 -2.97165 -0.00019 0.00000 0.01387 0.01374 -2.95791 D15 2.97117 0.00019 0.00000 -0.01336 -0.01323 2.95794 D16 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002 D17 2.15281 0.00025 0.00000 0.01004 0.01003 2.16284 D18 -2.74513 -0.00070 0.00000 0.06966 0.06950 -2.67563 D19 0.07717 0.00000 0.00000 0.01906 0.01907 0.09624 D20 -0.81266 0.00006 0.00000 0.02416 0.02403 -0.78863 D21 0.57258 -0.00089 0.00000 0.08378 0.08350 0.65609 D22 -2.88831 -0.00019 0.00000 0.03318 0.03308 -2.85523 D23 0.02216 -0.00006 0.00000 0.00371 0.00372 0.02587 D24 -3.13466 -0.00006 0.00000 0.00131 0.00132 -3.13334 D25 2.99118 0.00013 0.00000 -0.01070 -0.01071 2.98047 D26 -0.16564 0.00014 0.00000 -0.01309 -0.01311 -0.17874 D27 0.81293 -0.00006 0.00000 -0.02442 -0.02429 0.78865 D28 2.88851 0.00019 0.00000 -0.03335 -0.03324 2.85526 D29 -0.57264 0.00089 0.00000 -0.08378 -0.08350 -0.65614 D30 -2.15223 -0.00025 0.00000 -0.01060 -0.01059 -2.16282 D31 -0.07666 0.00000 0.00000 -0.01953 -0.01954 -0.09620 D32 2.74538 0.00070 0.00000 -0.06996 -0.06980 2.67558 D33 -0.02247 0.00006 0.00000 -0.00408 -0.00408 -0.02655 D34 3.12356 0.00002 0.00000 -0.00340 -0.00340 3.12016 D35 3.13504 0.00006 0.00000 -0.00162 -0.00162 3.13342 D36 -0.00212 0.00002 0.00000 -0.00094 -0.00094 -0.00306 D37 -2.67924 0.00050 0.00000 -0.00439 -0.00457 -2.68382 D38 1.42007 0.00010 0.00000 -0.00339 -0.00347 1.41660 D39 1.00567 0.00026 0.00000 0.01833 0.01831 1.02398 D40 -1.17820 -0.00014 0.00000 0.01933 0.01941 -1.15879 D41 -0.89300 0.00048 0.00000 0.01589 0.01593 -0.87707 D42 -3.07687 0.00008 0.00000 0.01690 0.01704 -3.05983 D43 -1.36112 0.00051 0.00000 0.01628 0.01644 -1.34468 D44 2.73820 0.00011 0.00000 0.01728 0.01754 2.75574 D45 2.67955 -0.00051 0.00000 0.00394 0.00413 2.68368 D46 -1.41982 -0.00010 0.00000 0.00298 0.00307 -1.41675 D47 -1.00679 -0.00025 0.00000 -0.01687 -0.01686 -1.02365 D48 1.17701 0.00015 0.00000 -0.01782 -0.01791 1.15910 D49 0.89298 -0.00049 0.00000 -0.01587 -0.01591 0.87707 D50 3.07679 -0.00008 0.00000 -0.01683 -0.01697 3.05983 D51 1.36115 -0.00052 0.00000 -0.01629 -0.01645 1.34470 D52 -2.73823 -0.00011 0.00000 -0.01725 -0.01751 -2.75574 Item Value Threshold Converged? Maximum Force 0.003543 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.099136 0.001800 NO RMS Displacement 0.020980 0.001200 NO Predicted change in Energy= 3.989147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849460 -0.723794 -0.448621 2 6 0 -1.799615 -1.413474 0.059564 3 6 0 -0.656298 -0.729579 0.649586 4 6 0 -0.656162 0.729523 0.649551 5 6 0 -1.799354 1.413607 0.059512 6 6 0 -2.849328 0.724102 -0.448646 7 1 0 -3.715032 -1.231670 -0.872812 8 1 0 -1.781846 -2.503210 0.059792 9 1 0 -1.781386 2.503340 0.059701 10 1 0 -3.714809 1.232121 -0.872849 11 8 0 3.129003 -0.000200 0.196080 12 16 0 1.812821 -0.000224 -0.353077 13 8 0 1.428414 0.000066 -1.724688 14 6 0 0.487175 1.410700 0.994146 15 1 0 0.606890 2.461654 0.756472 16 1 0 1.173612 1.094030 1.773816 17 6 0 0.486898 -1.410958 0.994231 18 1 0 1.173415 -1.094370 1.773860 19 1 0 0.606433 -2.461936 0.756582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355022 0.000000 3 C 2.452765 1.457057 0.000000 4 C 2.851083 2.499601 1.459101 0.000000 5 C 2.435037 2.827081 2.499602 1.457054 0.000000 6 C 1.447896 2.435037 2.851084 2.452763 1.355023 7 H 1.089536 2.138036 3.453353 3.939613 3.396547 8 H 2.136494 1.089881 2.181854 3.473549 3.916856 9 H 3.437087 3.916857 3.473550 2.181853 1.089881 10 H 2.180459 3.396548 3.939615 3.453351 2.138036 11 O 6.056505 5.129061 3.881516 3.881444 5.128958 12 S 4.719063 3.900929 2.762940 2.762910 3.900892 13 O 4.522447 3.949914 3.242773 3.242618 3.949677 14 C 4.215541 3.752175 2.450928 1.374761 2.470176 15 H 4.852390 4.614496 3.433808 2.146395 2.715542 16 H 4.942553 4.250450 2.817448 2.178281 3.446665 17 C 3.699366 2.470173 1.374756 2.450928 3.752175 18 H 4.610886 3.446672 2.178282 2.817446 4.250446 19 H 4.051771 2.715543 2.146391 3.433804 4.614493 6 7 8 9 10 6 C 0.000000 7 H 2.180459 0.000000 8 H 3.437087 2.494749 0.000000 9 H 2.136494 4.308000 5.006550 0.000000 10 H 1.089536 2.463791 4.308000 2.494749 0.000000 11 O 6.056462 7.035614 5.513627 5.513459 7.035552 12 S 4.719049 5.687156 4.399663 4.399607 5.687138 13 O 4.522343 5.357042 4.444832 4.444461 5.356896 14 C 3.699368 5.303414 4.619542 2.685781 4.601547 15 H 4.051770 5.913900 5.553495 2.488190 4.779490 16 H 4.610882 6.025974 4.961124 3.695451 5.560627 17 C 4.215540 4.601545 2.685776 4.619544 5.303414 18 H 4.942553 5.560633 3.695461 4.961119 6.025974 19 H 4.852390 4.779491 2.488191 5.553493 5.913901 11 12 13 14 15 11 O 0.000000 12 S 1.426151 0.000000 13 O 2.565415 1.424460 0.000000 14 C 3.099484 2.358613 3.204353 0.000000 15 H 3.568728 2.957400 3.590330 1.084124 0.000000 16 H 2.740464 2.475814 3.674399 1.085984 1.796262 17 C 3.099678 2.358703 3.204678 2.821658 3.881759 18 H 2.740606 2.475854 3.674595 2.711872 3.741836 19 H 3.568987 2.957489 3.590795 3.881748 4.923590 16 17 18 19 16 H 0.000000 17 C 2.711880 0.000000 18 H 2.188400 1.085980 0.000000 19 H 3.741838 1.084122 1.796263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853604 0.723824 0.444677 2 6 0 -1.801770 1.413529 -0.059343 3 6 0 -0.656217 0.729667 -0.645052 4 6 0 -0.656154 -0.729434 -0.645244 5 6 0 -1.801651 -1.413552 -0.059730 6 6 0 -2.853545 -0.724072 0.444477 7 1 0 -3.720782 1.231677 0.865602 8 1 0 -1.783945 2.503264 -0.059333 9 1 0 -1.783736 -2.503286 -0.060019 10 1 0 -3.720683 -1.232114 0.865255 11 8 0 3.127268 0.000026 -0.177046 12 16 0 1.808976 0.000032 0.367024 13 8 0 1.419274 -0.000453 1.737140 14 6 0 0.488471 -1.410616 -0.985528 15 1 0 0.607214 -2.461613 -0.747556 16 1 0 1.177930 -1.093860 -1.762491 17 6 0 0.488336 1.411042 -0.985174 18 1 0 1.177842 1.094540 -1.762195 19 1 0 0.607004 2.461977 -0.746901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119165 0.7016834 0.6547744 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 337.8198170064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000101 0.000013 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) = 0.398147135286E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.000240684 0.000508746 -0.000099869 2 6 0.000443104 0.000014536 0.000379772 3 6 -0.001286565 0.000991827 -0.000552669 4 6 -0.001284283 -0.000991470 -0.000552392 5 6 0.000442195 -0.000014265 0.000379886 6 6 -0.000240354 -0.000509104 -0.000099738 7 1 0.000012687 0.000007022 -0.000007865 8 1 0.000005339 0.000008905 -0.000007485 9 1 0.000005559 -0.000008936 -0.000007661 10 1 0.000012579 -0.000006947 -0.000008045 11 8 -0.000151057 -0.000003159 -0.000019461 12 16 -0.001131211 0.000008712 0.000850578 13 8 0.000084185 -0.000004250 0.000154224 14 6 0.001879102 0.000111037 -0.000500650 15 1 -0.000050519 0.000037458 0.000040326 16 1 -0.000165076 0.000062981 0.000257399 17 6 0.001880545 -0.000112620 -0.000504860 18 1 -0.000164488 -0.000061821 0.000257312 19 1 -0.000051058 -0.000038653 0.000041196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880545 RMS 0.000547379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206038 RMS 0.000226371 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 --- -0.03312 0.00523 0.00594 0.00698 0.00822 Eigenvalues --- 0.00863 0.01057 0.01393 0.01596 0.01608 Eigenvalues --- 0.01732 0.01966 0.02036 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03013 0.03189 0.03509 Eigenvalues --- 0.03593 0.04324 0.06520 0.07894 0.10208 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11461 Eigenvalues --- 0.14752 0.14852 0.15953 0.22822 0.23452 Eigenvalues --- 0.25899 0.26182 0.26975 0.27100 0.27503 Eigenvalues --- 0.27975 0.30251 0.36530 0.38653 0.42329 Eigenvalues --- 0.49912 0.52515 0.57254 0.61229 0.64372 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R17 R15 D29 D21 D32 1 0.52235 0.52222 0.30006 -0.30003 0.24704 D18 R18 R16 A28 R9 1 -0.24697 0.11442 0.11441 -0.10688 -0.08530 RFO step: Lambda0=6.955939533D-05 Lambda=-2.04809917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415380 RMS(Int)= 0.00001916 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00026 0.00000 -0.00028 -0.00028 2.56034 R2 2.73613 -0.00043 0.00000 0.00023 0.00023 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75344 -0.00033 0.00000 0.00059 0.00059 2.75403 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75730 -0.00060 0.00000 0.00170 0.00169 2.75900 R7 2.59791 0.00121 0.00000 -0.00115 -0.00115 2.59676 R8 2.75343 -0.00033 0.00000 0.00059 0.00059 2.75403 R9 2.59792 0.00121 0.00000 -0.00116 -0.00116 2.59676 R10 2.56062 0.00026 0.00000 -0.00028 -0.00028 2.56034 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.69504 -0.00015 0.00000 -0.00097 -0.00097 2.69407 R14 2.69184 -0.00017 0.00000 -0.00119 -0.00119 2.69065 R15 4.45713 -0.00073 0.00000 0.02114 0.02114 4.47827 R16 4.67861 -0.00004 0.00000 0.00807 0.00808 4.68669 R17 4.45730 -0.00073 0.00000 0.02094 0.02094 4.47824 R18 4.67869 -0.00004 0.00000 0.00800 0.00800 4.68668 R19 2.04870 0.00002 0.00000 -0.00025 -0.00025 2.04844 R20 2.05221 0.00003 0.00000 -0.00021 -0.00021 2.05201 R21 2.05221 0.00003 0.00000 -0.00020 -0.00020 2.05201 R22 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 A1 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00005 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A5 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11947 A6 2.04477 -0.00001 0.00000 -0.00031 -0.00031 2.04446 A7 2.05944 0.00008 0.00000 -0.00043 -0.00043 2.05902 A8 2.11927 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A9 2.08928 -0.00006 0.00000 0.00225 0.00223 2.09151 A10 2.05945 0.00007 0.00000 -0.00043 -0.00043 2.05902 A11 2.08928 -0.00006 0.00000 0.00226 0.00223 2.09151 A12 2.11928 -0.00002 0.00000 -0.00091 -0.00091 2.11837 A13 2.11873 0.00001 0.00000 0.00039 0.00039 2.11912 A14 2.04477 -0.00001 0.00000 -0.00031 -0.00031 2.04446 A15 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11947 A16 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00005 0.00000 0.00009 0.00009 2.12275 A19 2.23932 0.00002 0.00000 0.00583 0.00583 2.24516 A20 1.87418 -0.00012 0.00000 -0.00603 -0.00604 1.86814 A21 1.47813 -0.00008 0.00000 -0.00572 -0.00573 1.47241 A22 1.87429 -0.00012 0.00000 -0.00617 -0.00618 1.86811 A23 1.47822 -0.00008 0.00000 -0.00583 -0.00584 1.47238 A24 1.98036 0.00001 0.00000 0.00279 0.00279 1.98315 A25 2.43017 0.00005 0.00000 0.00161 0.00161 2.43178 A26 1.98061 0.00001 0.00000 0.00246 0.00246 1.98307 A27 2.43042 0.00004 0.00000 0.00128 0.00128 2.43170 A28 1.28238 0.00034 0.00000 -0.00404 -0.00405 1.27832 A29 1.19019 0.00016 0.00000 -0.00427 -0.00427 1.18592 A30 1.19018 0.00016 0.00000 -0.00426 -0.00426 1.18592 A31 0.91555 0.00003 0.00000 -0.00374 -0.00372 0.91183 A32 1.59866 -0.00017 0.00000 -0.00508 -0.00507 1.59358 A33 2.11439 -0.00002 0.00000 0.00097 0.00098 2.11536 A34 2.16658 -0.00018 0.00000 0.00040 0.00038 2.16696 A35 1.97426 0.00014 0.00000 0.00438 0.00437 1.97864 A36 1.95010 0.00011 0.00000 0.00094 0.00093 1.95103 A37 1.59862 -0.00017 0.00000 -0.00504 -0.00503 1.59359 A38 2.16659 -0.00018 0.00000 0.00039 0.00036 2.16696 A39 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A40 1.97427 0.00014 0.00000 0.00436 0.00436 1.97863 A41 1.95011 0.00011 0.00000 0.00093 0.00092 1.95103 D1 0.02655 0.00000 0.00000 -0.00060 -0.00060 0.02595 D2 -3.13342 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D3 -3.12016 -0.00001 0.00000 -0.00058 -0.00058 -3.12074 D4 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13668 -0.00001 0.00000 0.00001 0.00001 3.13669 D7 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13668 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02589 0.00000 0.00000 0.00060 0.00059 -0.02529 D10 -2.98049 0.00001 0.00000 -0.00519 -0.00518 -2.98568 D11 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13339 D12 0.17872 0.00001 0.00000 -0.00571 -0.00571 0.17301 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D14 -2.95791 0.00001 0.00000 -0.00535 -0.00536 -2.96326 D15 2.95794 -0.00001 0.00000 0.00533 0.00534 2.96327 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 2.16284 0.00004 0.00000 0.00010 0.00010 2.16294 D18 -2.67563 0.00031 0.00000 -0.01007 -0.01007 -2.68570 D19 0.09624 0.00000 0.00000 -0.00204 -0.00204 0.09420 D20 -0.78863 0.00004 0.00000 -0.00549 -0.00549 -0.79412 D21 0.65609 0.00031 0.00000 -0.01566 -0.01566 0.64042 D22 -2.85523 0.00000 0.00000 -0.00763 -0.00764 -2.86286 D23 0.02587 0.00000 0.00000 -0.00059 -0.00059 0.02529 D24 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D25 2.98047 -0.00001 0.00000 0.00520 0.00520 2.98567 D26 -0.17874 -0.00001 0.00000 0.00573 0.00572 -0.17302 D27 0.78865 -0.00004 0.00000 0.00546 0.00547 0.79411 D28 2.85526 0.00000 0.00000 0.00759 0.00760 2.86286 D29 -0.65614 -0.00031 0.00000 0.01572 0.01572 -0.64042 D30 -2.16282 -0.00003 0.00000 -0.00014 -0.00014 -2.16295 D31 -0.09620 0.00000 0.00000 0.00200 0.00200 -0.09420 D32 2.67558 -0.00031 0.00000 0.01012 0.01012 2.68570 D33 -0.02655 0.00000 0.00000 0.00060 0.00060 -0.02595 D34 3.12016 0.00001 0.00000 0.00059 0.00059 3.12074 D35 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D36 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D37 -2.68382 -0.00013 0.00000 0.00306 0.00305 -2.68077 D38 1.41660 -0.00005 0.00000 0.00325 0.00323 1.41983 D39 1.02398 -0.00002 0.00000 -0.00237 -0.00237 1.02160 D40 -1.15879 0.00005 0.00000 -0.00219 -0.00219 -1.16098 D41 -0.87707 -0.00015 0.00000 -0.00318 -0.00317 -0.88024 D42 -3.05983 -0.00007 0.00000 -0.00300 -0.00299 -3.06282 D43 -1.34468 -0.00010 0.00000 -0.00252 -0.00251 -1.34719 D44 2.75574 -0.00003 0.00000 -0.00234 -0.00233 2.75341 D45 2.68368 0.00013 0.00000 -0.00288 -0.00287 2.68081 D46 -1.41675 0.00006 0.00000 -0.00305 -0.00304 -1.41979 D47 -1.02365 0.00002 0.00000 0.00195 0.00195 -1.02170 D48 1.15910 -0.00006 0.00000 0.00178 0.00178 1.16088 D49 0.87707 0.00015 0.00000 0.00318 0.00317 0.88024 D50 3.05983 0.00007 0.00000 0.00301 0.00300 3.06282 D51 1.34470 0.00010 0.00000 0.00250 0.00250 1.34719 D52 -2.75574 0.00003 0.00000 0.00233 0.00232 -2.75341 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.019828 0.001800 NO RMS Displacement 0.004155 0.001200 NO Predicted change in Energy= 2.461123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848694 -0.723847 -0.449139 2 6 0 -1.798984 -1.413500 0.058972 3 6 0 -0.654831 -0.729997 0.648602 4 6 0 -0.654725 0.730001 0.648602 5 6 0 -1.798781 1.413670 0.058979 6 6 0 -2.848591 0.724170 -0.449134 7 1 0 -3.714321 -1.231592 -0.873365 8 1 0 -1.781336 -2.503252 0.059163 9 1 0 -1.780979 2.503420 0.059177 10 1 0 -3.714147 1.232041 -0.873355 11 8 0 3.127585 -0.000328 0.194571 12 16 0 1.814893 -0.000193 -0.361562 13 8 0 1.430140 -0.000254 -1.732422 14 6 0 0.484973 1.413554 0.998061 15 1 0 0.601576 2.466185 0.766965 16 1 0 1.175889 1.091810 1.771520 17 6 0 0.484766 -1.413718 0.998066 18 1 0 1.175724 -1.092077 1.771530 19 1 0 0.601215 -2.466366 0.766970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354876 0.000000 3 C 2.453183 1.457369 0.000000 4 C 2.851702 2.500317 1.459998 0.000000 5 C 2.435052 2.827170 2.500318 1.457369 0.000000 6 C 1.448016 2.435052 2.851703 2.453183 1.354876 7 H 1.089534 2.137957 3.453760 3.940223 3.396464 8 H 2.136331 1.089895 2.181945 3.474279 3.916962 9 H 3.437099 3.916962 3.474279 2.181945 1.089895 10 H 2.180473 3.396464 3.940223 3.453760 2.137957 11 O 6.054233 5.127038 3.878818 3.878839 5.127071 12 S 4.720210 3.903126 2.766330 2.766338 3.903140 13 O 4.525353 3.953934 3.247908 3.247955 3.954015 14 C 4.216183 3.753742 2.452771 1.374147 2.469293 15 H 4.853820 4.616914 3.436299 2.146308 2.714912 16 H 4.942186 4.249620 2.816285 2.177843 3.447471 17 C 3.698956 2.469293 1.374147 2.452773 3.753744 18 H 4.611172 3.447471 2.177844 2.816288 4.249622 19 H 4.051810 2.714911 2.146309 3.436300 4.616917 6 7 8 9 10 6 C 0.000000 7 H 2.180473 0.000000 8 H 3.437100 2.494627 0.000000 9 H 2.136331 4.307872 5.006673 0.000000 10 H 1.089534 2.463632 4.307872 2.494627 0.000000 11 O 6.054249 7.033361 5.511848 5.511903 7.033384 12 S 4.720217 5.687750 4.401724 4.401749 5.687760 13 O 4.525390 5.359072 4.448410 4.448539 5.359127 14 C 3.698955 5.304065 4.621586 2.683998 4.600843 15 H 4.051810 5.915336 5.556488 2.485742 4.779040 16 H 4.611172 6.025593 4.960022 3.697003 5.561248 17 C 4.216185 4.600843 2.683997 4.621588 5.304066 18 H 4.942187 5.561248 3.697002 4.960025 6.025594 19 H 4.853822 4.779040 2.485740 5.556491 5.915339 11 12 13 14 15 11 O 0.000000 12 S 1.425638 0.000000 13 O 2.567999 1.423830 0.000000 14 C 3.102911 2.369798 3.216789 0.000000 15 H 3.576596 2.971318 3.607877 1.083990 0.000000 16 H 2.736539 2.480087 3.678975 1.085875 1.796629 17 C 3.102864 2.369785 3.216703 2.827272 3.888534 18 H 2.736508 2.480087 3.678925 2.711748 3.741661 19 H 3.576524 2.971297 3.607739 3.888534 4.932551 16 17 18 19 16 H 0.000000 17 C 2.711743 0.000000 18 H 2.183886 1.085875 0.000000 19 H 3.741655 1.083990 1.796628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852680 0.724046 0.446776 2 6 0 -1.801610 1.413588 -0.058668 3 6 0 -0.656007 0.729963 -0.645331 4 6 0 -0.656026 -0.730035 -0.645270 5 6 0 -1.801650 -1.413582 -0.058556 6 6 0 -2.852701 -0.723970 0.446832 7 1 0 -3.719350 1.231883 0.868757 8 1 0 -1.783869 2.503339 -0.058859 9 1 0 -1.783940 -2.503333 -0.058664 10 1 0 -3.719387 -1.231750 0.868851 11 8 0 3.125169 -0.000010 -0.181564 12 16 0 1.811054 -0.000010 0.371198 13 8 0 1.422785 0.000142 1.741066 14 6 0 0.484507 -1.413700 -0.991775 15 1 0 0.600426 -2.466332 -0.760336 16 1 0 1.177434 -1.092048 -1.763471 17 6 0 0.484542 1.413572 -0.991898 18 1 0 1.177456 1.091839 -1.763573 19 1 0 0.600488 2.466220 -0.760548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039084 0.7010151 0.6546263 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 337.6909686588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000332 0.000012 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) = 0.400097866316E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000037495 -0.000083118 0.000014060 2 6 -0.000074234 -0.000007405 -0.000062569 3 6 0.000199485 -0.000164860 0.000084140 4 6 0.000199748 0.000164794 0.000084296 5 6 -0.000074248 0.000007396 -0.000062791 6 6 0.000037473 0.000083224 0.000014071 7 1 -0.000002306 -0.000000923 0.000001213 8 1 -0.000000717 -0.000001370 0.000001423 9 1 -0.000000734 0.000001365 0.000001427 10 1 -0.000002277 0.000000907 0.000001231 11 8 0.000030502 0.000000918 -0.000002100 12 16 0.000228771 -0.000002659 -0.000155868 13 8 -0.000021228 0.000001223 -0.000022814 14 6 -0.000328378 0.000011273 0.000113844 15 1 0.000012406 -0.000008239 -0.000009657 16 1 0.000036980 -0.000014634 -0.000052192 17 6 -0.000327822 -0.000010560 0.000113988 18 1 0.000036723 0.000014450 -0.000052167 19 1 0.000012359 0.000008215 -0.000009535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328378 RMS 0.000094916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179461 RMS 0.000038600 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 0.00594 0.00701 0.00829 Eigenvalues --- 0.00863 0.01057 0.01393 0.01587 0.01608 Eigenvalues --- 0.01738 0.01966 0.02112 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03020 0.03204 0.03509 Eigenvalues --- 0.03609 0.04359 0.06523 0.07898 0.10241 Eigenvalues --- 0.10354 0.10915 0.11042 0.11053 0.11463 Eigenvalues --- 0.14752 0.14852 0.15956 0.22824 0.23454 Eigenvalues --- 0.25899 0.26182 0.26976 0.27100 0.27503 Eigenvalues --- 0.27975 0.30250 0.36518 0.38653 0.42328 Eigenvalues --- 0.49911 0.52514 0.57255 0.61208 0.64373 Eigenvalues --- 0.70760 Eigenvectors required to have negative eigenvalues: R15 R17 D29 D21 D32 1 0.52574 0.52561 0.29741 -0.29727 0.24567 D18 R16 R18 A28 R9 1 -0.24552 0.11087 0.11082 -0.10980 -0.09189 RFO step: Lambda0=2.096014516D-06 Lambda=-6.30816260D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068299 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75900 0.00011 0.00000 -0.00029 -0.00029 2.75871 R7 2.59676 -0.00018 0.00000 0.00026 0.00026 2.59702 R8 2.75403 0.00006 0.00000 -0.00012 -0.00012 2.75391 R9 2.59676 -0.00018 0.00000 0.00026 0.00026 2.59702 R10 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R14 2.69065 0.00003 0.00000 0.00019 0.00019 2.69084 R15 4.47827 0.00015 0.00000 -0.00333 -0.00333 4.47494 R16 4.68669 0.00000 0.00000 -0.00139 -0.00139 4.68530 R17 4.47824 0.00015 0.00000 -0.00330 -0.00330 4.47495 R18 4.68668 0.00000 0.00000 -0.00139 -0.00139 4.68529 R19 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R20 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R21 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R22 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 A1 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04446 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A8 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A9 2.09151 0.00001 0.00000 -0.00035 -0.00035 2.09116 A10 2.05902 -0.00001 0.00000 0.00008 0.00008 2.05909 A11 2.09151 0.00001 0.00000 -0.00035 -0.00035 2.09116 A12 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A13 2.11912 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04446 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.24516 0.00000 0.00000 -0.00093 -0.00093 2.24422 A20 1.86814 0.00002 0.00000 0.00124 0.00124 1.86938 A21 1.47241 0.00002 0.00000 0.00123 0.00123 1.47364 A22 1.86811 0.00003 0.00000 0.00128 0.00128 1.86939 A23 1.47238 0.00002 0.00000 0.00126 0.00126 1.47364 A24 1.98315 -0.00001 0.00000 -0.00073 -0.00073 1.98241 A25 2.43178 -0.00001 0.00000 -0.00053 -0.00053 2.43124 A26 1.98307 -0.00001 0.00000 -0.00065 -0.00065 1.98242 A27 2.43170 -0.00001 0.00000 -0.00045 -0.00045 2.43125 A28 1.27832 -0.00006 0.00000 0.00065 0.00065 1.27898 A29 1.18592 -0.00002 0.00000 0.00068 0.00068 1.18660 A30 1.18592 -0.00002 0.00000 0.00068 0.00068 1.18660 A31 0.91183 0.00000 0.00000 0.00058 0.00058 0.91241 A32 1.59358 0.00004 0.00000 0.00080 0.00080 1.59438 A33 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A34 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A35 1.97864 -0.00003 0.00000 -0.00072 -0.00072 1.97792 A36 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A37 1.59359 0.00004 0.00000 0.00079 0.00079 1.59438 A38 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16690 A39 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A40 1.97863 -0.00003 0.00000 -0.00071 -0.00071 1.97792 A41 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 D1 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D7 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D10 -2.98568 0.00000 0.00000 0.00081 0.00081 -2.98487 D11 3.13339 0.00000 0.00000 0.00001 0.00001 3.13340 D12 0.17301 0.00000 0.00000 0.00087 0.00087 0.17388 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.96326 0.00000 0.00000 0.00079 0.00079 -2.96248 D15 2.96327 0.00000 0.00000 -0.00080 -0.00080 2.96247 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 2.16294 0.00000 0.00000 0.00005 0.00005 2.16299 D18 -2.68570 -0.00006 0.00000 0.00157 0.00157 -2.68413 D19 0.09420 0.00000 0.00000 0.00041 0.00041 0.09461 D20 -0.79412 0.00000 0.00000 0.00088 0.00088 -0.79325 D21 0.64042 -0.00006 0.00000 0.00240 0.00240 0.64282 D22 -2.86286 0.00000 0.00000 0.00124 0.00124 -2.86162 D23 0.02529 0.00000 0.00000 0.00006 0.00006 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D25 2.98567 0.00000 0.00000 -0.00080 -0.00080 2.98487 D26 -0.17302 0.00000 0.00000 -0.00086 -0.00086 -0.17388 D27 0.79411 0.00000 0.00000 -0.00086 -0.00086 0.79325 D28 2.86286 0.00000 0.00000 -0.00124 -0.00124 2.86162 D29 -0.64042 0.00006 0.00000 -0.00240 -0.00240 -0.64282 D30 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D31 -0.09420 0.00000 0.00000 -0.00041 -0.00041 -0.09461 D32 2.68570 0.00006 0.00000 -0.00157 -0.00157 2.68413 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -2.68077 0.00002 0.00000 -0.00074 -0.00074 -2.68151 D38 1.41983 0.00001 0.00000 -0.00076 -0.00076 1.41908 D39 1.02160 0.00000 0.00000 0.00013 0.00013 1.02174 D40 -1.16098 -0.00001 0.00000 0.00011 0.00011 -1.16087 D41 -0.88024 0.00003 0.00000 0.00050 0.00050 -0.87974 D42 -3.06282 0.00001 0.00000 0.00048 0.00048 -3.06235 D43 -1.34719 0.00002 0.00000 0.00039 0.00039 -1.34681 D44 2.75341 0.00000 0.00000 0.00037 0.00037 2.75377 D45 2.68081 -0.00002 0.00000 0.00069 0.00069 2.68150 D46 -1.41979 -0.00001 0.00000 0.00071 0.00071 -1.41908 D47 -1.02170 0.00000 0.00000 -0.00003 -0.00003 -1.02173 D48 1.16088 0.00001 0.00000 -0.00001 -0.00001 1.16087 D49 0.88024 -0.00003 0.00000 -0.00050 -0.00050 0.87974 D50 3.06282 -0.00001 0.00000 -0.00047 -0.00047 3.06235 D51 1.34719 -0.00002 0.00000 -0.00039 -0.00039 1.34681 D52 -2.75341 0.00000 0.00000 -0.00036 -0.00036 -2.75377 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003078 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy= 7.326521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848809 -0.723833 -0.449103 2 6 0 -1.799090 -1.413500 0.059065 3 6 0 -0.655081 -0.729929 0.648740 4 6 0 -0.654968 0.729917 0.648733 5 6 0 -1.798870 1.413660 0.059050 6 6 0 -2.848696 0.724151 -0.449110 7 1 0 -3.714416 -1.231603 -0.873341 8 1 0 -1.781435 -2.503248 0.059278 9 1 0 -1.781045 2.503406 0.059252 10 1 0 -3.714224 1.232052 -0.873354 11 8 0 3.128056 -0.000296 0.194498 12 16 0 1.814634 -0.000199 -0.360103 13 8 0 1.429503 -0.000171 -1.730961 14 6 0 0.485322 1.413116 0.997495 15 1 0 0.602449 2.465470 0.765336 16 1 0 1.175521 1.092123 1.771927 17 6 0 0.485103 -1.413302 0.997507 18 1 0 1.175354 -1.092408 1.771934 19 1 0 0.602067 -2.465676 0.765358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089892 10 H 2.180463 3.396481 3.940114 3.453685 2.137976 11 O 6.054803 5.127597 3.879539 3.879537 5.127594 12 S 4.720092 3.902835 2.765820 2.765819 3.902832 13 O 4.524467 3.952911 3.246693 3.246690 3.952904 14 C 4.216115 3.753525 2.452507 1.374284 2.469456 15 H 4.853628 4.616559 3.435921 2.146355 2.715047 16 H 4.942257 4.249748 2.816474 2.177946 3.447367 17 C 3.699056 2.469456 1.374284 2.452507 3.753524 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.051848 2.715047 2.146355 3.435921 4.616559 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 O 6.054801 7.033905 5.512363 5.512357 7.033902 12 S 4.720091 5.687720 4.401459 4.401455 5.687718 13 O 4.524464 5.358343 4.447524 4.447514 5.358338 14 C 3.699056 5.303995 4.621293 2.684297 4.600983 15 H 4.051849 5.915145 5.556040 2.486170 4.779152 16 H 4.611153 6.025665 4.960186 3.696790 5.561178 17 C 4.216115 4.600983 2.684297 4.621292 5.303995 18 H 4.942257 5.561178 3.696790 4.960187 6.025665 19 H 4.853627 4.779152 2.486170 5.556040 5.915144 11 12 13 14 15 11 O 0.000000 12 S 1.425713 0.000000 13 O 2.567582 1.423931 0.000000 14 C 3.102673 2.368037 3.214550 0.000000 15 H 3.575549 2.969096 3.604845 1.084004 0.000000 16 H 2.737527 2.479351 3.678021 1.085890 1.796585 17 C 3.102677 2.368040 3.214556 2.826418 3.887486 18 H 2.737528 2.479351 3.678023 2.711744 3.741652 19 H 3.575556 2.969100 3.604854 3.887486 4.931146 16 17 18 19 16 H 0.000000 17 C 2.711744 0.000000 18 H 2.184531 1.085890 0.000000 19 H 3.741653 1.084004 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852834 0.723989 0.446450 2 6 0 -1.801647 1.413579 -0.058777 3 6 0 -0.656047 0.729926 -0.645260 4 6 0 -0.656045 -0.729920 -0.645264 5 6 0 -1.801643 -1.413580 -0.058785 6 6 0 -2.852832 -0.723996 0.446446 7 1 0 -3.719584 1.231821 0.868273 8 1 0 -1.783908 2.503326 -0.058932 9 1 0 -1.783900 -2.503327 -0.058946 10 1 0 -3.719580 -1.231833 0.868266 11 8 0 3.125750 0.000001 -0.180455 12 16 0 1.810784 0.000000 0.370473 13 8 0 1.421824 -0.000010 1.740251 14 6 0 0.485162 -1.413203 -0.990844 15 1 0 0.601560 -2.465568 -0.758368 16 1 0 1.177547 -1.092257 -1.763343 17 6 0 0.485159 1.413215 -0.990833 18 1 0 1.177546 1.092275 -1.763332 19 1 0 0.601554 2.465578 -0.758350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052769 0.7011201 0.6546367 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 337.7116528722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000069 -0.000003 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) = 0.400173699478E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 0.000001145 -0.000002765 0.000000391 2 6 -0.000002410 -0.000000448 -0.000002251 3 6 0.000006357 -0.000005437 0.000002796 4 6 0.000006418 0.000005473 0.000002841 5 6 -0.000002414 0.000000449 -0.000002248 6 6 0.000001147 0.000002768 0.000000386 7 1 -0.000000086 -0.000000035 0.000000044 8 1 -0.000000053 -0.000000055 0.000000094 9 1 -0.000000051 0.000000059 0.000000097 10 1 -0.000000084 0.000000035 0.000000046 11 8 0.000000964 -0.000000055 0.000000183 12 16 0.000005895 0.000000125 -0.000005743 13 8 -0.000000040 -0.000000061 -0.000001238 14 6 -0.000009903 0.000000361 0.000004569 15 1 0.000000555 -0.000000412 -0.000000572 16 1 0.000000910 -0.000000216 -0.000001717 17 6 -0.000009820 -0.000000399 0.000004568 18 1 0.000000911 0.000000207 -0.000001676 19 1 0.000000559 0.000000407 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009903 RMS 0.000003001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005575 RMS 0.000001224 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 --- -0.03910 0.00523 0.00594 0.00698 0.00831 Eigenvalues --- 0.00863 0.01057 0.01393 0.01507 0.01608 Eigenvalues --- 0.01739 0.01966 0.02135 0.02226 0.02305 Eigenvalues --- 0.02550 0.02864 0.03023 0.03212 0.03509 Eigenvalues --- 0.03605 0.04339 0.06521 0.07897 0.10256 Eigenvalues --- 0.10354 0.10915 0.11042 0.11054 0.11463 Eigenvalues --- 0.14752 0.14853 0.15955 0.22824 0.23456 Eigenvalues --- 0.25900 0.26182 0.26978 0.27100 0.27503 Eigenvalues --- 0.27975 0.30254 0.36557 0.38653 0.42328 Eigenvalues --- 0.49911 0.52515 0.57255 0.61236 0.64373 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R15 R17 D29 D21 D32 1 0.52678 0.52650 0.29581 -0.29564 0.24153 D18 R16 R18 A28 R9 1 -0.24142 0.11669 0.11651 -0.10927 -0.09010 RFO step: Lambda0=2.131020124D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R14 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 R17 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.24422 0.00000 0.00000 -0.00004 -0.00004 2.24419 A20 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A21 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A22 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A23 1.47364 0.00000 0.00000 0.00001 0.00001 1.47365 A24 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A25 2.43124 0.00000 0.00000 0.00001 0.00001 2.43126 A26 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A27 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A28 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A38 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A39 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A40 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D18 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D19 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 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 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D28 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D29 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D30 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D31 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D32 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D38 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D39 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D41 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D42 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D46 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D47 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D48 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D49 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy= 7.603709D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(12,14) 2.368 -DE/DX = 0.0 ! ! R16 R(12,16) 2.4794 -DE/DX = 0.0 ! ! R17 R(12,17) 2.368 -DE/DX = 0.0 ! ! R18 R(12,18) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6236 -DE/DX = 0.0 ! ! A19 A(11,12,13) 128.5845 -DE/DX = 0.0 ! ! A20 A(11,12,14) 107.1078 -DE/DX = 0.0 ! ! A21 A(11,12,16) 84.4333 -DE/DX = 0.0 ! ! A22 A(11,12,17) 107.1079 -DE/DX = 0.0 ! ! A23 A(11,12,18) 84.4334 -DE/DX = 0.0 ! ! A24 A(13,12,14) 113.5838 -DE/DX = 0.0 ! ! A25 A(13,12,16) 139.3 -DE/DX = 0.0 ! ! A26 A(13,12,17) 113.584 -DE/DX = 0.0 ! ! A27 A(13,12,18) 139.3002 -DE/DX = 0.0 ! ! A28 A(14,12,17) 73.2799 -DE/DX = 0.0 ! ! A29 A(14,12,18) 67.9871 -DE/DX = 0.0 ! ! A30 A(16,12,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(16,12,18) 52.2773 -DE/DX = 0.0 ! ! A32 A(4,14,12) 91.3513 -DE/DX = 0.0 ! ! A33 A(4,14,15) 121.1927 -DE/DX = 0.0 ! ! A34 A(4,14,16) 124.154 -DE/DX = 0.0 ! ! A35 A(12,14,15) 113.3263 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A37 A(3,17,12) 91.3513 -DE/DX = 0.0 ! ! A38 A(3,17,18) 124.154 -DE/DX = 0.0 ! ! A39 A(3,17,19) 121.1927 -DE/DX = 0.0 ! ! A40 A(12,17,19) 113.3264 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -171.0202 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5308 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 9.9626 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -169.7374 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 123.93 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -153.7894 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 5.4209 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -45.4497 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 36.8309 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -163.9588 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 171.0203 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -9.9626 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) 45.4498 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 163.9588 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -36.831 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) -123.9299 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 153.7893 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(11,12,14,4) -153.639 -DE/DX = 0.0 ! ! D38 D(11,12,14,15) 81.307 -DE/DX = 0.0 ! ! D39 D(13,12,14,4) 58.5412 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -66.5128 -DE/DX = 0.0 ! ! D41 D(17,12,14,4) -50.4055 -DE/DX = 0.0 ! ! D42 D(17,12,14,15) -175.4595 -DE/DX = 0.0 ! ! D43 D(18,12,14,4) -77.1664 -DE/DX = 0.0 ! ! D44 D(18,12,14,15) 157.7797 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) 153.6388 -DE/DX = 0.0 ! ! D46 D(11,12,17,19) -81.3072 -DE/DX = 0.0 ! ! D47 D(13,12,17,3) -58.541 -DE/DX = 0.0 ! ! D48 D(13,12,17,19) 66.513 -DE/DX = 0.0 ! ! D49 D(14,12,17,3) 50.4055 -DE/DX = 0.0 ! ! D50 D(14,12,17,19) 175.4595 -DE/DX = 0.0 ! ! D51 D(16,12,17,3) 77.1664 -DE/DX = 0.0 ! ! D52 D(16,12,17,19) -157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848809 -0.723833 -0.449103 2 6 0 -1.799090 -1.413500 0.059065 3 6 0 -0.655081 -0.729929 0.648740 4 6 0 -0.654968 0.729917 0.648733 5 6 0 -1.798870 1.413660 0.059050 6 6 0 -2.848696 0.724151 -0.449110 7 1 0 -3.714416 -1.231603 -0.873341 8 1 0 -1.781435 -2.503248 0.059278 9 1 0 -1.781045 2.503406 0.059252 10 1 0 -3.714224 1.232052 -0.873354 11 8 0 3.128056 -0.000296 0.194498 12 16 0 1.814634 -0.000199 -0.360103 13 8 0 1.429503 -0.000171 -1.730961 14 6 0 0.485322 1.413116 0.997495 15 1 0 0.602449 2.465470 0.765336 16 1 0 1.175521 1.092123 1.771927 17 6 0 0.485103 -1.413302 0.997507 18 1 0 1.175354 -1.092408 1.771934 19 1 0 0.602067 -2.465676 0.765358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089892 10 H 2.180463 3.396481 3.940114 3.453685 2.137976 11 O 6.054803 5.127597 3.879539 3.879537 5.127594 12 S 4.720092 3.902835 2.765820 2.765819 3.902832 13 O 4.524467 3.952911 3.246693 3.246690 3.952904 14 C 4.216115 3.753525 2.452507 1.374284 2.469456 15 H 4.853628 4.616559 3.435921 2.146355 2.715047 16 H 4.942257 4.249748 2.816474 2.177946 3.447367 17 C 3.699056 2.469456 1.374284 2.452507 3.753524 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.051848 2.715047 2.146355 3.435921 4.616559 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 O 6.054801 7.033905 5.512363 5.512357 7.033902 12 S 4.720091 5.687720 4.401459 4.401455 5.687718 13 O 4.524464 5.358343 4.447524 4.447514 5.358338 14 C 3.699056 5.303995 4.621293 2.684297 4.600983 15 H 4.051849 5.915145 5.556040 2.486170 4.779152 16 H 4.611153 6.025665 4.960186 3.696790 5.561178 17 C 4.216115 4.600983 2.684297 4.621292 5.303995 18 H 4.942257 5.561178 3.696790 4.960187 6.025665 19 H 4.853627 4.779152 2.486170 5.556040 5.915144 11 12 13 14 15 11 O 0.000000 12 S 1.425713 0.000000 13 O 2.567582 1.423931 0.000000 14 C 3.102673 2.368037 3.214550 0.000000 15 H 3.575549 2.969096 3.604845 1.084004 0.000000 16 H 2.737527 2.479351 3.678021 1.085890 1.796585 17 C 3.102677 2.368040 3.214556 2.826418 3.887486 18 H 2.737528 2.479351 3.678023 2.711744 3.741652 19 H 3.575556 2.969100 3.604854 3.887486 4.931146 16 17 18 19 16 H 0.000000 17 C 2.711744 0.000000 18 H 2.184531 1.085890 0.000000 19 H 3.741653 1.084004 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852834 0.723989 0.446450 2 6 0 -1.801647 1.413579 -0.058777 3 6 0 -0.656047 0.729926 -0.645260 4 6 0 -0.656045 -0.729920 -0.645264 5 6 0 -1.801643 -1.413580 -0.058785 6 6 0 -2.852832 -0.723996 0.446446 7 1 0 -3.719584 1.231821 0.868273 8 1 0 -1.783908 2.503326 -0.058932 9 1 0 -1.783900 -2.503327 -0.058946 10 1 0 -3.719580 -1.231833 0.868266 11 8 0 3.125750 0.000001 -0.180455 12 16 0 1.810784 0.000000 0.370473 13 8 0 1.421824 -0.000010 1.740251 14 6 0 0.485162 -1.413203 -0.990844 15 1 0 0.601560 -2.465568 -0.758368 16 1 0 1.177547 -1.092257 -1.763343 17 6 0 0.485159 1.413215 -0.990833 18 1 0 1.177546 1.092275 -1.763332 19 1 0 0.601554 2.465578 -0.758350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052769 0.7011201 0.6546367 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.672864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.659640 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643898 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412626 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125511 2 C -0.172171 3 C 0.051210 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 O -0.672864 12 S 1.340360 13 O -0.643898 14 C -0.412626 15 H 0.165884 16 H 0.175703 17 C -0.412626 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024716 2 C -0.016685 3 C 0.051210 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 O -0.672864 12 S 1.340360 13 O -0.643898 14 C -0.071039 17 C -0.071039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116528722D+02 E-N=-6.035222291608D+02 KE=-3.434125024639D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|SL7514|03-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.8488091535,-0.7238329519,-0 .4491025436|C,-1.7990902527,-1.4134997506,0.05906451|C,-0.655081302,-0 .72992914,0.6487402569|C,-0.654968022,0.7299171014,0.6487334649|C,-1.7 988701624,1.4136598108,0.0590501591|C,-2.8486963523,0.7241512839,-0.44 91100731|H,-3.7144160808,-1.2316029211,-0.8733413166|H,-1.7814349119,- 2.5032482114,0.0592780534|H,-1.7810450214,2.5034055186,0.0592522796|H, -3.7142239989,1.2320517154,-0.8733544242|O,3.1280555862,-0.0002964549, 0.1944978933|S,1.8146338644,-0.0001994686,-0.3601025767|O,1.4295025756 ,-0.0001711678,-1.7309613207|C,0.4853218744,1.4131160541,0.9974947207| H,0.6024493823,2.4654700231,0.7653362493|H,1.1755211594,1.0921229328,1 .7719270841|C,0.4851026429,-1.4133018508,0.9975067013|H,1.1753535275,- 1.0924084813,1.7719342377|H,0.6020666451,-2.4656760418,0.7653576446||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.961e-009|RMSF=3. 001e-006|Dipole=-1.2699041,0.0000949,0.76479|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:32:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Cheletropic.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8488091535,-0.7238329519,-0.4491025436 C,0,-1.7990902527,-1.4134997506,0.05906451 C,0,-0.655081302,-0.72992914,0.6487402569 C,0,-0.654968022,0.7299171014,0.6487334649 C,0,-1.7988701624,1.4136598108,0.0590501591 C,0,-2.8486963523,0.7241512839,-0.4491100731 H,0,-3.7144160808,-1.2316029211,-0.8733413166 H,0,-1.7814349119,-2.5032482114,0.0592780534 H,0,-1.7810450214,2.5034055186,0.0592522796 H,0,-3.7142239989,1.2320517154,-0.8733544242 O,0,3.1280555862,-0.0002964549,0.1944978933 S,0,1.8146338644,-0.0001994686,-0.3601025767 O,0,1.4295025756,-0.0001711678,-1.7309613207 C,0,0.4853218744,1.4131160541,0.9974947207 H,0,0.6024493823,2.4654700231,0.7653362493 H,0,1.1755211594,1.0921229328,1.7719270841 C,0,0.4851026429,-1.4133018508,0.9975067013 H,0,1.1753535275,-1.0924084813,1.7719342377 H,0,0.6020666451,-2.4656760418,0.7653576446 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4257 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4239 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.368 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(12,17) 2.368 calculate D2E/DX2 analytically ! ! R18 R(12,18) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6236 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 128.5845 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 107.1078 calculate D2E/DX2 analytically ! ! A21 A(11,12,16) 84.4333 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 107.1079 calculate D2E/DX2 analytically ! ! A23 A(11,12,18) 84.4334 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 113.5838 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 139.3 calculate D2E/DX2 analytically ! ! A26 A(13,12,17) 113.584 calculate D2E/DX2 analytically ! ! A27 A(13,12,18) 139.3002 calculate D2E/DX2 analytically ! ! A28 A(14,12,17) 73.2799 calculate D2E/DX2 analytically ! ! A29 A(14,12,18) 67.9871 calculate D2E/DX2 analytically ! ! A30 A(16,12,17) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(16,12,18) 52.2773 calculate D2E/DX2 analytically ! ! A32 A(4,14,12) 91.3513 calculate D2E/DX2 analytically ! ! A33 A(4,14,15) 121.1927 calculate D2E/DX2 analytically ! ! A34 A(4,14,16) 124.154 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 113.3263 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7794 calculate D2E/DX2 analytically ! ! A37 A(3,17,12) 91.3513 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 124.154 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 121.1927 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 113.3264 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -171.0202 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5308 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 9.9626 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -169.7374 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 169.7373 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 123.93 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -153.7894 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 5.4209 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -45.4497 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 36.8309 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -163.9588 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5307 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 171.0203 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -9.9626 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,12) 45.4498 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 163.9588 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -36.831 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,12) -123.9299 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -5.4209 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 153.7893 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,4) -153.639 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,15) 81.307 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,4) 58.5412 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -66.5128 calculate D2E/DX2 analytically ! ! D41 D(17,12,14,4) -50.4055 calculate D2E/DX2 analytically ! ! D42 D(17,12,14,15) -175.4595 calculate D2E/DX2 analytically ! ! D43 D(18,12,14,4) -77.1664 calculate D2E/DX2 analytically ! ! D44 D(18,12,14,15) 157.7797 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) 153.6388 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,19) -81.3072 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,3) -58.541 calculate D2E/DX2 analytically ! ! D48 D(13,12,17,19) 66.513 calculate D2E/DX2 analytically ! ! D49 D(14,12,17,3) 50.4055 calculate D2E/DX2 analytically ! ! D50 D(14,12,17,19) 175.4595 calculate D2E/DX2 analytically ! ! D51 D(16,12,17,3) 77.1664 calculate D2E/DX2 analytically ! ! D52 D(16,12,17,19) -157.7797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848809 -0.723833 -0.449103 2 6 0 -1.799090 -1.413500 0.059065 3 6 0 -0.655081 -0.729929 0.648740 4 6 0 -0.654968 0.729917 0.648733 5 6 0 -1.798870 1.413660 0.059050 6 6 0 -2.848696 0.724151 -0.449110 7 1 0 -3.714416 -1.231603 -0.873341 8 1 0 -1.781435 -2.503248 0.059278 9 1 0 -1.781045 2.503406 0.059252 10 1 0 -3.714224 1.232052 -0.873354 11 8 0 3.128056 -0.000296 0.194498 12 16 0 1.814634 -0.000199 -0.360103 13 8 0 1.429503 -0.000171 -1.730961 14 6 0 0.485322 1.413116 0.997495 15 1 0 0.602449 2.465470 0.765336 16 1 0 1.175521 1.092123 1.771927 17 6 0 0.485103 -1.413302 0.997507 18 1 0 1.175354 -1.092408 1.771934 19 1 0 0.602067 -2.465676 0.765358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940114 3.396481 8 H 2.136365 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089892 10 H 2.180463 3.396481 3.940114 3.453685 2.137976 11 O 6.054803 5.127597 3.879539 3.879537 5.127594 12 S 4.720092 3.902835 2.765820 2.765819 3.902832 13 O 4.524467 3.952911 3.246693 3.246690 3.952904 14 C 4.216115 3.753525 2.452507 1.374284 2.469456 15 H 4.853628 4.616559 3.435921 2.146355 2.715047 16 H 4.942257 4.249748 2.816474 2.177946 3.447367 17 C 3.699056 2.469456 1.374284 2.452507 3.753524 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.051848 2.715047 2.146355 3.435921 4.616559 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 O 6.054801 7.033905 5.512363 5.512357 7.033902 12 S 4.720091 5.687720 4.401459 4.401455 5.687718 13 O 4.524464 5.358343 4.447524 4.447514 5.358338 14 C 3.699056 5.303995 4.621293 2.684297 4.600983 15 H 4.051849 5.915145 5.556040 2.486170 4.779152 16 H 4.611153 6.025665 4.960186 3.696790 5.561178 17 C 4.216115 4.600983 2.684297 4.621292 5.303995 18 H 4.942257 5.561178 3.696790 4.960187 6.025665 19 H 4.853627 4.779152 2.486170 5.556040 5.915144 11 12 13 14 15 11 O 0.000000 12 S 1.425713 0.000000 13 O 2.567582 1.423931 0.000000 14 C 3.102673 2.368037 3.214550 0.000000 15 H 3.575549 2.969096 3.604845 1.084004 0.000000 16 H 2.737527 2.479351 3.678021 1.085890 1.796585 17 C 3.102677 2.368040 3.214556 2.826418 3.887486 18 H 2.737528 2.479351 3.678023 2.711744 3.741652 19 H 3.575556 2.969100 3.604854 3.887486 4.931146 16 17 18 19 16 H 0.000000 17 C 2.711744 0.000000 18 H 2.184531 1.085890 0.000000 19 H 3.741653 1.084004 1.796585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852834 0.723989 0.446450 2 6 0 -1.801647 1.413579 -0.058777 3 6 0 -0.656047 0.729926 -0.645260 4 6 0 -0.656045 -0.729920 -0.645264 5 6 0 -1.801643 -1.413580 -0.058785 6 6 0 -2.852832 -0.723996 0.446446 7 1 0 -3.719584 1.231821 0.868273 8 1 0 -1.783908 2.503326 -0.058932 9 1 0 -1.783900 -2.503327 -0.058946 10 1 0 -3.719580 -1.231833 0.868266 11 8 0 3.125750 0.000001 -0.180455 12 16 0 1.810784 0.000000 0.370473 13 8 0 1.421824 -0.000010 1.740251 14 6 0 0.485162 -1.413203 -0.990844 15 1 0 0.601560 -2.465568 -0.758368 16 1 0 1.177547 -1.092257 -1.763343 17 6 0 0.485159 1.413215 -0.990833 18 1 0 1.177546 1.092275 -1.763332 19 1 0 0.601554 2.465578 -0.758350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052769 0.7011201 0.6546367 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 337.7116528722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Cheletropic.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) = 0.400173699137E-02 A.U. after 2 cycles NFock= 1 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.672864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.659640 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.643898 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412626 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125511 2 C -0.172171 3 C 0.051210 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 O -0.672864 12 S 1.340360 13 O -0.643898 14 C -0.412626 15 H 0.165884 16 H 0.175703 17 C -0.412626 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016685 3 C 0.051210 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 O -0.672864 12 S 1.340360 13 O -0.643898 14 C -0.071039 17 C -0.071039 APT charges: 1 1 C -0.161548 2 C -0.166469 3 C -0.081974 4 C -0.081973 5 C -0.166468 6 C -0.161549 7 H 0.190463 8 H 0.179004 9 H 0.179004 10 H 0.190463 11 O -0.955813 12 S 1.671516 13 O -0.792357 14 C -0.264698 15 H 0.220283 16 H 0.123267 17 C -0.264697 18 H 0.123267 19 H 0.220283 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028915 2 C 0.012535 3 C -0.081974 4 C -0.081973 5 C 0.012536 6 C 0.028915 11 O -0.955813 12 S 1.671516 13 O -0.792357 14 C 0.078852 17 C 0.078853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116528722D+02 E-N=-6.035222291798D+02 KE=-3.434125024828D+01 Exact polarizability: 160.780 0.000 107.373 -19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 -27.283 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 --- -486.5776 -1.6479 -1.5271 -0.2622 -0.0181 0.7984 Low frequencies --- 1.4132 73.6303 77.7384 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120848 77.6716385 29.4635021 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 -- -486.5776 73.6303 77.7384 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2019 3.4688 1.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.19 0.00 0.21 0.07 -0.04 0.13 2 6 -0.02 0.01 0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 0.04 0.05 -0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 0.04 -0.05 -0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 -0.02 -0.01 0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 0.01 -0.02 0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 -0.01 -0.01 0.01 0.26 0.00 0.35 0.12 -0.04 0.24 8 1 -0.02 0.02 0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 9 1 -0.02 -0.02 0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 10 1 -0.01 0.01 0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 11 8 0.04 0.00 -0.03 0.03 0.00 0.25 0.00 -0.16 0.00 12 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 13 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 14 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 16 1 0.16 0.06 0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 17 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 18 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 19 1 -0.27 0.20 -0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9604 149.9212 165.3635 Red. masses -- 6.5299 10.1532 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9906 16.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 2 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 3 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 4 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 5 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 6 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 7 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 8 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 9 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 10 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 11 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 12 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 13 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 15 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 16 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 17 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.6203 241.4267 287.6639 Red. masses -- 5.2896 13.2159 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8091 24.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 2 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 3 6 -0.13 -0.01 -0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 4 6 -0.13 0.01 -0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 5 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 6 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 7 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 8 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 9 1 -0.24 0.00 -0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 10 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 11 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 12 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 13 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 14 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 16 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 17 6 -0.04 -0.05 0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 18 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 19 1 -0.02 -0.07 0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2068 410.2180 442.5055 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 5 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 8 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 10 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 11 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 13 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 15 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 17 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2669 486.3356 558.3641 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1006 0.3609 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 11 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 12 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 17 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2468 729.4188 741.3091 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 2 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 3 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 7 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 8 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 15 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 16 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 17 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 18 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 19 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0149 820.6275 859.5252 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9789 2.3849 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 9 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 15 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 16 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 17 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 19 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3095 944.5332 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 0.02 0.02 0.03 2 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 3 6 0.03 0.00 0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 4 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 5 6 0.03 -0.03 0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 6 6 0.03 0.01 0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 7 1 0.16 0.03 0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 8 1 0.27 -0.03 0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 9 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 11 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 14 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 15 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 16 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 17 6 -0.01 0.03 0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 18 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 19 1 0.11 0.02 -0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6677 976.2046 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3287 194.9176 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 8 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 11 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 12 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 13 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 15 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 16 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 17 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 18 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1421 1049.1255 1103.5159 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3454 2.1927 3.3093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 2 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 3 6 0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 4 6 0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 7 1 0.02 0.05 -0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 8 1 0.09 -0.03 0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 9 1 0.09 0.03 0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 10 1 0.02 -0.05 -0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 11 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 16 -0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 -0.04 0.06 0.02 0.06 0.00 -0.01 0.01 15 1 0.25 0.15 0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 16 1 0.30 0.19 0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 17 6 -0.07 -0.02 -0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 18 1 0.30 -0.19 0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 0.25 -0.15 0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0157 1193.3612 1223.1992 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5615 220.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 8 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 9 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 14 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 17 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 19 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8146 1304.7063 1314.1229 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4114 56.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 2 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 3 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 4 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 5 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 7 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 8 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 9 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 10 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 15 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 16 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 17 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 19 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7709 1381.9460 1449.3279 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9046 28.9109 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 8 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 9 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 15 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 16 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 17 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 19 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4240 1640.6214 1652.0169 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7065 15.1906 15.8592 IR Inten -- 73.3436 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 15 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 16 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 17 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2832 2698.7275 2702.1285 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0394 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 15 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 16 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.42 17 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 18 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4193 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4841 53.1459 58.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 9 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 16 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1152 249.4002 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 7 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 16 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 17 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 899.996032574.082932756.85934 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.49 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 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 2360.49 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= 0.099061 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 3.495 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 0.188643D-43 -43.724359 -100.679058 Total V=0 0.613737D+17 16.787982 38.655757 Vib (Bot) 0.243580D-57 -57.613359 -132.659661 Vib (Bot) 1 0.279964D+01 0.447103 1.029492 Vib (Bot) 2 0.265010D+01 0.423263 0.974598 Vib (Bot) 3 0.209582D+01 0.321355 0.739947 Vib (Bot) 4 0.135253D+01 0.131148 0.301980 Vib (Bot) 5 0.122051D+01 0.086540 0.199265 Vib (Bot) 6 0.866190D+00 -0.062387 -0.143651 Vib (Bot) 7 0.811646D+00 -0.090633 -0.208691 Vib (Bot) 8 0.665625D+00 -0.176771 -0.407029 Vib (Bot) 9 0.498431D+00 -0.302395 -0.696290 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409064 -0.941905 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962513 Vib (Bot) 13 0.342018D+00 -0.465951 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792470D+03 2.898983 6.675154 Vib (V=0) 1 0.334394D+01 0.524259 1.207150 Vib (V=0) 2 0.319686D+01 0.504723 1.162168 Vib (V=0) 3 0.265464D+01 0.424006 0.976309 Vib (V=0) 4 0.194200D+01 0.288248 0.663716 Vib (V=0) 5 0.181895D+01 0.259821 0.598260 Vib (V=0) 6 0.150014D+01 0.176133 0.405560 Vib (V=0) 7 0.145329D+01 0.162354 0.373833 Vib (V=0) 8 0.133250D+01 0.124667 0.287057 Vib (V=0) 9 0.120600D+01 0.081347 0.187308 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125789 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904660D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001143 -0.000002765 0.000000390 2 6 -0.000002407 -0.000000448 -0.000002254 3 6 0.000006354 -0.000005438 0.000002800 4 6 0.000006416 0.000005478 0.000002845 5 6 -0.000002412 0.000000448 -0.000002247 6 6 0.000001146 0.000002765 0.000000386 7 1 -0.000000085 -0.000000035 0.000000044 8 1 -0.000000053 -0.000000056 0.000000094 9 1 -0.000000051 0.000000058 0.000000098 10 1 -0.000000084 0.000000035 0.000000046 11 8 0.000000962 -0.000000053 0.000000184 12 16 0.000005898 0.000000120 -0.000005746 13 8 -0.000000039 -0.000000059 -0.000001239 14 6 -0.000009902 0.000000361 0.000004566 15 1 0.000000555 -0.000000412 -0.000000571 16 1 0.000000909 -0.000000215 -0.000001718 17 6 -0.000009820 -0.000000399 0.000004567 18 1 0.000000911 0.000000208 -0.000001675 19 1 0.000000560 0.000000406 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009902 RMS 0.000003001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005575 RMS 0.000001224 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: R17 R15 D29 D21 D18 1 0.52912 0.52912 0.29145 -0.29145 -0.24289 D32 R16 R18 A28 R9 1 0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 116.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R14 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R15 4.47494 0.00000 0.00000 -0.00011 -0.00011 4.47484 R16 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 R17 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R18 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A20 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A21 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A22 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A23 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A24 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A25 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A26 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A27 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A28 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A29 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A33 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A34 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A38 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A39 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A40 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98487 0.00000 0.00000 0.00003 0.00003 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D18 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D19 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 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 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D28 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D29 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D30 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D31 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D32 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D38 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D39 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D41 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D42 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 2.68150 0.00000 0.00000 0.00001 0.00001 2.68152 D46 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D47 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D49 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 7.622777D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4257 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4239 -DE/DX = 0.0 ! ! R15 R(12,14) 2.368 -DE/DX = 0.0 ! ! R16 R(12,16) 2.4794 -DE/DX = 0.0 ! ! R17 R(12,17) 2.368 -DE/DX = 0.0 ! ! R18 R(12,18) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6236 -DE/DX = 0.0 ! ! A19 A(11,12,13) 128.5845 -DE/DX = 0.0 ! ! A20 A(11,12,14) 107.1078 -DE/DX = 0.0 ! ! A21 A(11,12,16) 84.4333 -DE/DX = 0.0 ! ! A22 A(11,12,17) 107.1079 -DE/DX = 0.0 ! ! A23 A(11,12,18) 84.4334 -DE/DX = 0.0 ! ! A24 A(13,12,14) 113.5838 -DE/DX = 0.0 ! ! A25 A(13,12,16) 139.3 -DE/DX = 0.0 ! ! A26 A(13,12,17) 113.584 -DE/DX = 0.0 ! ! A27 A(13,12,18) 139.3002 -DE/DX = 0.0 ! ! A28 A(14,12,17) 73.2799 -DE/DX = 0.0 ! ! A29 A(14,12,18) 67.9871 -DE/DX = 0.0 ! ! A30 A(16,12,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(16,12,18) 52.2773 -DE/DX = 0.0 ! ! A32 A(4,14,12) 91.3513 -DE/DX = 0.0 ! ! A33 A(4,14,15) 121.1927 -DE/DX = 0.0 ! ! A34 A(4,14,16) 124.154 -DE/DX = 0.0 ! ! A35 A(12,14,15) 113.3263 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A37 A(3,17,12) 91.3513 -DE/DX = 0.0 ! ! A38 A(3,17,18) 124.154 -DE/DX = 0.0 ! ! A39 A(3,17,19) 121.1927 -DE/DX = 0.0 ! ! A40 A(12,17,19) 113.3264 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -171.0202 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5308 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 9.9626 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -169.7374 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 123.93 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -153.7894 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 5.4209 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -45.4497 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 36.8309 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -163.9588 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 171.0203 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -9.9626 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) 45.4498 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 163.9588 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -36.831 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) -123.9299 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 153.7893 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(11,12,14,4) -153.639 -DE/DX = 0.0 ! ! D38 D(11,12,14,15) 81.307 -DE/DX = 0.0 ! ! D39 D(13,12,14,4) 58.5412 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -66.5128 -DE/DX = 0.0 ! ! D41 D(17,12,14,4) -50.4055 -DE/DX = 0.0 ! ! D42 D(17,12,14,15) -175.4595 -DE/DX = 0.0 ! ! D43 D(18,12,14,4) -77.1664 -DE/DX = 0.0 ! ! D44 D(18,12,14,15) 157.7797 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) 153.6388 -DE/DX = 0.0 ! ! D46 D(11,12,17,19) -81.3072 -DE/DX = 0.0 ! ! D47 D(13,12,17,3) -58.541 -DE/DX = 0.0 ! ! D48 D(13,12,17,19) 66.513 -DE/DX = 0.0 ! ! D49 D(14,12,17,3) 50.4055 -DE/DX = 0.0 ! ! D50 D(14,12,17,19) 175.4595 -DE/DX = 0.0 ! ! D51 D(16,12,17,3) 77.1664 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:32:55 2017.