Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.17543 -2.44431 0. C -0.72965 -2.44431 0. C -0.03096 -1.25387 0. C -0.75745 -0.05138 0.00013 C -2.14742 -0.05138 0.00025 C -2.87397 -1.25385 0.00025 H 1.06783 -1.23734 -0.00015 H -0.21149 0.90386 0.00015 H -2.69342 0.90383 0.00049 H -3.97273 -1.23715 0.00045 S -1.45281 -4.64951 -0.00032 C -0.30267 -3.83787 -0.00014 H 0.27696 -4.0516 -0.87378 H 0.27684 -4.05183 0.87352 C -2.60243 -3.83803 -0.00023 H -3.18197 -4.05216 0.87337 H -3.18191 -4.05191 -0.87393 O -1.45303 -5.61346 -1.36403 O -1.45318 -5.61391 1.36307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,15) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,12) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.4077 estimate D2E/DX2 ! ! R14 R(11,15) 1.4072 estimate D2E/DX2 ! ! R15 R(11,18) 1.67 estimate D2E/DX2 ! ! R16 R(11,19) 1.67 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,15) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,12) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,15) 109.5728 estimate D2E/DX2 ! ! A20 A(12,11,18) 109.4525 estimate D2E/DX2 ! ! A21 A(12,11,19) 109.4538 estimate D2E/DX2 ! ! A22 A(15,11,18) 109.4392 estimate D2E/DX2 ! ! A23 A(15,11,19) 109.4378 estimate D2E/DX2 ! ! A24 A(18,11,19) 109.4712 estimate D2E/DX2 ! ! A25 A(2,12,11) 108.1756 estimate D2E/DX2 ! ! A26 A(2,12,13) 110.4727 estimate D2E/DX2 ! ! A27 A(2,12,14) 110.4736 estimate D2E/DX2 ! ! A28 A(11,12,13) 109.1067 estimate D2E/DX2 ! ! A29 A(11,12,14) 109.1058 estimate D2E/DX2 ! ! A30 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,11) 108.183 estimate D2E/DX2 ! ! A32 A(1,15,16) 110.48 estimate D2E/DX2 ! ! A33 A(1,15,17) 110.4811 estimate D2E/DX2 ! ! A34 A(11,15,16) 109.0954 estimate D2E/DX2 ! ! A35 A(11,15,17) 109.0943 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9938 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(15,1,2,12) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(15,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(15,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,15,11) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 119.3584 estimate D2E/DX2 ! ! D11 D(2,1,15,17) -119.354 estimate D2E/DX2 ! ! D12 D(6,1,15,11) -179.9951 estimate D2E/DX2 ! ! D13 D(6,1,15,16) -60.6385 estimate D2E/DX2 ! ! D14 D(6,1,15,17) 60.6491 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D17 D(12,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(12,2,3,7) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,12,11) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,12,13) 119.3655 estimate D2E/DX2 ! ! D21 D(1,2,12,14) -119.3567 estimate D2E/DX2 ! ! D22 D(3,2,12,11) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,12,13) -60.6276 estimate D2E/DX2 ! ! D24 D(3,2,12,14) 60.6502 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(15,11,12,2) -0.003 estimate D2E/DX2 ! ! D38 D(15,11,12,13) -120.223 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 120.2175 estimate D2E/DX2 ! ! D40 D(18,11,12,2) 120.0084 estimate D2E/DX2 ! ! D41 D(18,11,12,13) -0.2116 estimate D2E/DX2 ! ! D42 D(18,11,12,14) -119.771 estimate D2E/DX2 ! ! D43 D(19,11,12,2) -120.0137 estimate D2E/DX2 ! ! D44 D(19,11,12,13) 119.7663 estimate D2E/DX2 ! ! D45 D(19,11,12,14) 0.2069 estimate D2E/DX2 ! ! D46 D(12,11,15,1) 0.0008 estimate D2E/DX2 ! ! D47 D(12,11,15,16) -120.2259 estimate D2E/DX2 ! ! D48 D(12,11,15,17) 120.2282 estimate D2E/DX2 ! ! D49 D(18,11,15,1) -120.0188 estimate D2E/DX2 ! ! D50 D(18,11,15,16) 119.7545 estimate D2E/DX2 ! ! D51 D(18,11,15,17) 0.2085 estimate D2E/DX2 ! ! D52 D(19,11,15,1) 120.0212 estimate D2E/DX2 ! ! D53 D(19,11,15,16) -0.2055 estimate D2E/DX2 ! ! D54 D(19,11,15,17) -119.7514 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175427 -2.444310 0.000000 2 6 0 -0.729648 -2.444310 0.000000 3 6 0 -0.030960 -1.253870 0.000000 4 6 0 -0.757455 -0.051382 0.000130 5 6 0 -2.147418 -0.051383 0.000247 6 6 0 -2.873968 -1.253848 0.000252 7 1 0 1.067827 -1.237337 -0.000147 8 1 0 -0.211488 0.903860 0.000150 9 1 0 -2.693423 0.903826 0.000485 10 1 0 -3.972730 -1.237146 0.000454 11 16 0 -1.452806 -4.649509 -0.000322 12 6 0 -0.302671 -3.837869 -0.000143 13 1 0 0.276963 -4.051600 -0.873781 14 1 0 0.276837 -4.051835 0.873522 15 6 0 -2.602431 -3.838029 -0.000230 16 1 0 -3.181972 -4.052163 0.873371 17 1 0 -3.181912 -4.051914 -0.873932 18 8 0 -1.453034 -5.613456 -1.364032 19 8 0 -1.453182 -5.613911 1.363066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.320578 2.320746 3.681306 4.650407 4.650296 12 C 2.334357 1.457503 2.598245 3.813701 4.211955 13 H 3.059590 2.088095 2.947135 4.223208 4.758496 14 H 3.059538 2.088106 2.947267 4.223292 4.758490 15 C 1.457664 2.334474 3.645592 4.212200 3.813886 16 H 2.088325 3.059716 4.303731 4.758896 4.223611 17 H 2.088339 3.059697 4.303638 4.758806 4.223578 18 O 3.525042 3.525246 4.784232 5.769007 5.768889 19 O 3.525048 3.525312 4.784415 5.769174 5.768965 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.681062 4.242229 5.690411 5.690225 4.241962 12 C 3.645371 2.939563 4.742606 5.310308 4.498121 13 H 4.303454 3.051029 5.055584 5.843268 5.171589 14 H 4.303359 3.051288 5.055705 5.843219 5.171415 15 C 2.598408 4.498266 5.310567 4.742728 2.939781 16 H 2.947503 5.171758 5.843668 5.055931 3.051492 17 H 2.947575 5.171617 5.843555 5.055945 3.051698 18 O 4.783984 5.231190 6.773318 6.773141 5.230944 19 O 4.783936 5.231467 6.773529 6.773162 5.230765 11 12 13 14 15 11 S 0.000000 12 C 1.407683 0.000000 13 H 2.027936 1.070000 0.000000 14 H 2.027925 1.070000 1.747303 0.000000 15 C 1.407174 2.299760 3.016557 3.016511 0.000000 16 H 2.027357 3.016509 3.875148 3.458809 1.070000 17 H 2.027343 3.016513 3.458875 3.875117 1.070000 18 O 1.670000 2.517189 2.381729 3.230753 2.516587 19 O 1.670000 2.517209 3.230744 2.381744 2.516567 16 17 18 19 16 H 0.000000 17 H 1.747303 0.000000 18 O 3.229990 2.380678 0.000000 19 O 2.380667 3.229939 2.727099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648036 -0.722855 -0.000128 2 6 0 0.648240 0.722924 -0.000128 3 6 0 1.838779 1.421444 -0.000128 4 6 0 3.041164 0.694779 -0.000258 5 6 0 3.040966 -0.695184 -0.000375 6 6 0 1.838399 -1.421564 -0.000380 7 1 0 1.855467 2.520228 0.000019 8 1 0 3.996483 1.240611 -0.000278 9 1 0 3.996098 -1.241324 -0.000613 10 1 0 1.854945 -2.520329 -0.000582 11 16 0 -1.557061 0.000078 0.000194 12 6 0 -0.745259 1.150098 0.000015 13 1 0 -0.958908 1.729762 0.873654 14 1 0 -0.959142 1.729636 -0.873649 15 6 0 -0.745744 -1.149662 0.000102 16 1 0 -0.959960 -1.729173 -0.873498 17 1 0 -0.959711 -1.729112 0.873805 18 8 0 -2.521009 -0.000015 1.363905 19 8 0 -2.521464 -0.000162 -1.363194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5932553 0.7093999 0.6461189 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 346.5970733330 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) = 0.176977722240 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.33873 -1.14269 -1.08412 -1.00182 -0.98988 Alpha occ. eigenvalues -- -0.88509 -0.88503 -0.82064 -0.81336 -0.74537 Alpha occ. eigenvalues -- -0.68844 -0.68104 -0.64500 -0.62196 -0.61109 Alpha occ. eigenvalues -- -0.58909 -0.57236 -0.56904 -0.52724 -0.50883 Alpha occ. eigenvalues -- -0.49959 -0.48877 -0.45726 -0.41024 -0.39615 Alpha occ. eigenvalues -- -0.36156 -0.36131 -0.34827 -0.34339 Alpha virt. eigenvalues -- -0.04512 -0.03906 0.04063 0.04324 0.06006 Alpha virt. eigenvalues -- 0.06454 0.09618 0.10858 0.11931 0.12097 Alpha virt. eigenvalues -- 0.12753 0.12880 0.13181 0.13709 0.14471 Alpha virt. eigenvalues -- 0.15341 0.15686 0.16361 0.16956 0.17678 Alpha virt. eigenvalues -- 0.17804 0.17926 0.18260 0.32696 0.32939 Alpha virt. eigenvalues -- 0.33689 0.34539 0.34588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942742 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146612 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827243 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827246 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.305055 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.002044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.684160 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684162 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.002338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684016 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.684016 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.099304 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 7.099305 Mulliken charges: 1 1 C 0.057299 2 C 0.057258 3 C -0.146623 4 C -0.125166 5 C -0.125204 6 C -0.146612 7 H 0.172757 8 H 0.163969 9 H 0.163968 10 H 0.172754 11 S 2.694945 12 C -1.002044 13 H 0.315840 14 H 0.315838 15 C -1.002338 16 H 0.315984 17 H 0.315984 18 O -1.099304 19 O -1.099305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057299 2 C 0.057258 3 C 0.026134 4 C 0.038802 5 C 0.038764 6 C 0.026143 11 S 2.694945 12 C -0.370366 15 C -0.370370 18 O -1.099304 19 O -1.099305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.6544 Y= 0.0003 Z= -0.0018 Tot= 11.6544 N-N= 3.465970733330D+02 E-N=-6.196205905913D+02 KE=-3.444488167936D+01 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 0.015928401 0.064664209 0.000017043 2 6 -0.015937924 0.064747462 -0.000002551 3 6 0.008816562 -0.004255571 -0.000002713 4 6 0.000595247 0.007719609 -0.000001483 5 6 -0.000596814 0.007715890 0.000016644 6 6 -0.008849034 -0.004220017 -0.000005365 7 1 -0.004028726 -0.000341935 0.000004296 8 1 -0.001739483 -0.003519349 -0.000000826 9 1 0.001742161 -0.003511448 -0.000005900 10 1 0.004012046 -0.000347650 -0.000004631 11 16 0.000541585 -0.555497333 -0.000092959 12 6 0.226825926 0.151021407 0.000033940 13 1 0.046312286 -0.002943185 -0.035043455 14 1 0.046308443 -0.002950186 0.035049241 15 6 -0.227303858 0.151603249 0.000020220 16 1 -0.046366490 -0.002928892 0.035085193 17 1 -0.046364970 -0.002915826 -0.035089646 18 8 0.000046619 0.067965616 0.084286242 19 8 0.000058024 0.067993950 -0.084263292 ------------------------------------------------------------------- Cartesian Forces: Max 0.555497333 RMS 0.094007395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328883217 RMS 0.051464779 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02181 0.02188 0.02226 0.02240 0.04601 Eigenvalues --- 0.05771 0.06612 0.07891 0.07979 0.08562 Eigenvalues --- 0.10008 0.10120 0.10127 0.11491 0.11786 Eigenvalues --- 0.14730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17484 0.22000 0.22588 0.23531 0.24017 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34791 0.35216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.39757 0.39757 0.42018 Eigenvalues --- 0.43681 0.46219 0.47671 0.48700 1.06714 Eigenvalues --- 1.12440 RFO step: Lambda=-2.58448781D-01 EMin= 1.64653704D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.04020583 RMS(Int)= 0.00034864 Iteration 2 RMS(Cart)= 0.00047485 RMS(Int)= 0.00017787 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05787 0.00000 0.01916 0.01857 2.75070 R2 2.60834 0.00377 0.00000 0.00144 0.00141 2.60975 R3 2.75459 0.08068 0.00000 0.06721 0.06705 2.82163 R4 2.60845 0.00373 0.00000 0.00141 0.00137 2.60982 R5 2.75428 0.08084 0.00000 0.06728 0.06712 2.82140 R6 2.65490 0.00192 0.00000 0.00332 0.00336 2.65825 R7 2.07664 -0.00403 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00439 0.00000 -0.00042 -0.00035 2.62630 R9 2.07919 -0.00392 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00191 0.00000 0.00332 0.00335 2.65827 R11 2.07917 -0.00391 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00402 0.00000 -0.00402 -0.00402 2.07257 R13 2.66013 0.32808 0.00000 0.14798 0.14840 2.80853 R14 2.65917 0.32888 0.00000 0.14802 0.14844 2.80761 R15 3.15584 -0.10806 0.00000 -0.09844 -0.09844 3.05740 R16 3.15584 -0.10806 0.00000 -0.09844 -0.09844 3.05740 R17 2.02201 0.05429 0.00000 0.05144 0.05144 2.07344 R18 2.02201 0.05429 0.00000 0.05144 0.05144 2.07344 R19 2.02201 0.05434 0.00000 0.05149 0.05149 2.07350 R20 2.02201 0.05435 0.00000 0.05149 0.05149 2.07350 A1 2.10144 -0.01250 0.00000 -0.00394 -0.00379 2.09765 A2 1.86809 0.06018 0.00000 0.02554 0.02491 1.89300 A3 2.31365 -0.04768 0.00000 -0.02161 -0.02111 2.29254 A4 2.10154 -0.01255 0.00000 -0.00397 -0.00383 2.09771 A5 1.86811 0.06025 0.00000 0.02555 0.02492 1.89302 A6 2.31354 -0.04770 0.00000 -0.02158 -0.02109 2.29245 A7 2.06738 0.01084 0.00000 0.00401 0.00389 2.07127 A8 2.11658 -0.00571 0.00000 -0.00242 -0.00236 2.11422 A9 2.09922 -0.00513 0.00000 -0.00159 -0.00153 2.09770 A10 2.11427 0.00171 0.00000 -0.00004 -0.00006 2.11421 A11 2.07888 -0.00110 0.00000 -0.00033 -0.00032 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00169 0.00000 -0.00005 -0.00008 2.11424 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09046 A15 2.07880 -0.00108 0.00000 -0.00031 -0.00030 2.07849 A16 2.06743 0.01081 0.00000 0.00399 0.00387 2.07130 A17 2.11664 -0.00570 0.00000 -0.00242 -0.00236 2.11428 A18 2.09911 -0.00511 0.00000 -0.00157 -0.00151 2.09760 A19 1.91241 -0.07460 0.00000 -0.03176 -0.03101 1.88140 A20 1.91031 0.02012 0.00000 0.00641 0.00615 1.91645 A21 1.91033 0.02011 0.00000 0.00641 0.00615 1.91648 A22 1.91007 0.02018 0.00000 0.00649 0.00623 1.91630 A23 1.91005 0.02019 0.00000 0.00650 0.00623 1.91628 A24 1.91063 -0.00598 0.00000 0.00597 0.00600 1.91663 A25 1.88802 -0.02287 0.00000 -0.00968 -0.00942 1.87860 A26 1.92811 0.00104 0.00000 -0.00654 -0.00658 1.92154 A27 1.92813 0.00103 0.00000 -0.00655 -0.00658 1.92155 A28 1.90427 0.01769 0.00000 0.02212 0.02200 1.92627 A29 1.90425 0.01769 0.00000 0.02212 0.02200 1.92625 A30 1.91063 -0.01405 0.00000 -0.02041 -0.02072 1.88991 A31 1.88815 -0.02296 0.00000 -0.00965 -0.00939 1.87876 A32 1.92824 0.00103 0.00000 -0.00660 -0.00663 1.92161 A33 1.92826 0.00103 0.00000 -0.00660 -0.00663 1.92162 A34 1.90407 0.01776 0.00000 0.02218 0.02205 1.92613 A35 1.90405 0.01776 0.00000 0.02218 0.02205 1.92611 A36 1.91063 -0.01407 0.00000 -0.02043 -0.02074 1.88989 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.08320 0.00816 0.00000 0.01722 0.01719 2.10039 D11 -2.08312 -0.00816 0.00000 -0.01722 -0.01719 -2.10032 D12 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D13 -1.05834 0.00815 0.00000 0.01722 0.01719 -1.04115 D14 1.05853 -0.00816 0.00000 -0.01723 -0.01720 1.04133 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.08332 0.00814 0.00000 0.01717 0.01714 2.10046 D21 -2.08317 -0.00814 0.00000 -0.01717 -0.01714 -2.10031 D22 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D23 -1.05815 0.00814 0.00000 0.01717 0.01714 -1.04101 D24 1.05855 -0.00814 0.00000 -0.01718 -0.01715 1.04140 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D38 -2.09829 0.00200 0.00000 0.00077 0.00083 -2.09745 D39 2.09819 -0.00200 0.00000 -0.00077 -0.00083 2.09736 D40 2.09454 -0.00864 0.00000 -0.00758 -0.00752 2.08702 D41 -0.00369 -0.00665 0.00000 -0.00681 -0.00669 -0.01038 D42 -2.09040 -0.01064 0.00000 -0.00834 -0.00836 -2.09875 D43 -2.09463 0.00864 0.00000 0.00758 0.00752 -2.08711 D44 2.09032 0.01064 0.00000 0.00834 0.00835 2.09867 D45 0.00361 0.00664 0.00000 0.00681 0.00669 0.01030 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D47 -2.09834 0.00201 0.00000 0.00078 0.00085 -2.09749 D48 2.09838 -0.00202 0.00000 -0.00078 -0.00085 2.09753 D49 -2.09472 0.00867 0.00000 0.00762 0.00757 -2.08716 D50 2.09011 0.01068 0.00000 0.00840 0.00842 2.09853 D51 0.00364 0.00665 0.00000 0.00684 0.00672 0.01036 D52 2.09477 -0.00867 0.00000 -0.00762 -0.00757 2.08720 D53 -0.00359 -0.00666 0.00000 -0.00684 -0.00672 -0.01031 D54 -2.09006 -0.01068 0.00000 -0.00841 -0.00842 -2.09848 Item Value Threshold Converged? Maximum Force 0.328883 0.000450 NO RMS Force 0.051465 0.000300 NO Maximum Displacement 0.159414 0.001800 NO RMS Displacement 0.040140 0.001200 NO Predicted change in Energy=-1.202002D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180335 -2.433188 0.000001 2 6 0 -0.724727 -2.433199 0.000001 3 6 0 -0.030227 -1.239471 0.000002 4 6 0 -0.757558 -0.035412 0.000134 5 6 0 -2.147337 -0.035403 0.000252 6 6 0 -2.874723 -1.239436 0.000251 7 1 0 1.066396 -1.221370 -0.000140 8 1 0 -0.212254 0.917809 0.000155 9 1 0 -2.692664 0.917798 0.000484 10 1 0 -3.971330 -1.221187 0.000447 11 16 0 -1.452806 -4.725005 -0.000334 12 6 0 -0.251928 -3.849382 -0.000145 13 1 0 0.361279 -4.042020 -0.889390 14 1 0 0.361152 -4.042258 0.889137 15 6 0 -2.653161 -3.849492 -0.000231 16 1 0 -3.266329 -4.042473 0.889002 17 1 0 -3.266270 -4.042218 -0.889560 18 8 0 -1.452970 -5.654919 -1.324301 19 8 0 -1.453104 -5.655360 1.323324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455607 0.000000 3 C 2.459253 1.381057 0.000000 4 C 2.788122 2.398012 1.406686 0.000000 5 C 2.398013 2.788054 2.435556 1.389779 0.000000 6 C 1.381021 2.459177 2.844496 2.435582 1.406694 7 H 3.465511 2.162557 1.096773 2.175616 3.425580 8 H 3.886197 3.389969 2.164946 1.098175 2.157118 9 H 3.389925 3.886124 3.426715 2.157138 1.098168 10 H 2.162548 3.465459 3.941146 3.425550 2.175554 11 S 2.404522 2.404678 3.764662 4.740849 4.740754 12 C 2.392563 1.493022 2.619311 3.847340 4.258992 13 H 3.136743 2.135118 2.966240 4.253934 4.810156 14 H 3.136690 2.135128 2.966371 4.254016 4.810148 15 C 1.493144 2.392643 3.700269 4.259168 3.847484 16 H 2.135299 3.136849 4.372585 4.810463 4.254249 17 H 2.135311 3.136830 4.372492 4.810373 4.254215 18 O 3.558424 3.558594 4.824330 5.815202 5.815113 19 O 3.558432 3.558657 4.824504 5.815361 5.815187 6 7 8 9 10 6 C 0.000000 7 H 3.941161 0.000000 8 H 3.426726 2.492195 0.000000 9 H 2.164903 4.325110 2.480410 0.000000 10 H 1.096759 5.037727 4.325039 2.492036 0.000000 11 S 3.764444 4.315303 5.777571 5.777411 4.315056 12 C 3.700117 2.940141 4.767357 5.355670 4.554269 13 H 4.372373 3.040398 5.071503 5.892218 5.245990 14 H 4.372278 3.040657 5.071623 5.892169 5.245819 15 C 2.619442 4.554353 5.355855 4.767453 2.940333 16 H 2.966521 5.246113 5.892523 5.071769 3.040759 17 H 2.966591 5.245975 5.892409 5.071781 3.040961 18 O 4.824138 5.268488 6.818674 6.818541 5.268308 19 O 4.824096 5.268748 6.818874 6.818564 5.268145 11 12 13 14 15 11 S 0.000000 12 C 1.486211 0.000000 13 H 2.132556 1.097219 0.000000 14 H 2.132544 1.097219 1.778527 0.000000 15 C 1.485725 2.401233 3.148733 3.148685 0.000000 16 H 2.132049 3.148726 4.040076 3.627481 1.097248 17 H 2.132035 3.148730 3.627549 4.040044 1.097248 18 O 1.617909 2.540837 2.466189 3.284969 2.540312 19 O 1.617909 2.540856 3.284959 2.466200 2.540294 16 17 18 19 16 H 0.000000 17 H 1.778562 0.000000 18 O 3.284351 2.465331 0.000000 19 O 2.465324 3.284304 2.647625 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675223 -0.727765 -0.000131 2 6 0 0.675392 0.727842 -0.000130 3 6 0 1.869207 1.422195 -0.000132 4 6 0 3.073175 0.694716 -0.000264 5 6 0 3.073013 -0.695063 -0.000381 6 6 0 1.868890 -1.422300 -0.000381 7 1 0 1.887443 2.518816 0.000010 8 1 0 4.026464 1.239902 -0.000285 9 1 0 4.026146 -1.240508 -0.000614 10 1 0 1.887004 -2.518910 -0.000577 11 16 0 -1.616504 0.000047 0.000204 12 6 0 -0.740732 1.200817 0.000015 13 1 0 -0.933294 1.814047 0.889260 14 1 0 -0.933533 1.813921 -0.889267 15 6 0 -0.741138 -1.200416 0.000101 16 1 0 -0.934196 -1.813560 -0.889132 17 1 0 -0.933941 -1.813501 0.889430 18 8 0 -2.546417 -0.000002 1.324171 19 8 0 -2.546858 -0.000136 -1.323454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5805130 0.6943275 0.6276334 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 344.0669968924 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 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) = 0.500353637718E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0015 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 0.020606229 0.025101004 0.000010872 2 6 -0.020610244 0.025145816 -0.000007245 3 6 0.006037919 -0.006671176 -0.000002301 4 6 -0.000315964 0.005930211 -0.000001388 5 6 0.000314070 0.005925614 0.000015410 6 6 -0.006059816 -0.006648731 -0.000005827 7 1 -0.003272549 -0.000242471 0.000003978 8 1 -0.001341413 -0.002927572 -0.000000767 9 1 0.001344307 -0.002921720 -0.000005434 10 1 0.003262304 -0.000248235 -0.000004329 11 16 0.000386485 -0.400024741 -0.000066795 12 6 0.146285259 0.117912687 0.000024406 13 1 0.027172512 0.000720499 -0.015772788 14 1 0.027171331 0.000718383 0.015776810 15 6 -0.146646289 0.118317283 0.000017361 16 1 -0.027205470 0.000740855 0.015791492 17 1 -0.027205222 0.000748146 -0.015793411 18 8 0.000033687 0.059200147 0.071024395 19 8 0.000042864 0.059224000 -0.071004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.400024741 RMS 0.066789395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214908530 RMS 0.033885539 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.20D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1500D-01 Trust test= 1.06D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06445595 RMS(Int)= 0.01248343 Iteration 2 RMS(Cart)= 0.01809503 RMS(Int)= 0.00099938 Iteration 3 RMS(Cart)= 0.00013540 RMS(Int)= 0.00099487 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00099487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75070 0.02288 0.03715 0.00000 0.03400 2.78470 R2 2.60975 -0.00055 0.00282 0.00000 0.00262 2.61237 R3 2.82163 0.03208 0.13410 0.00000 0.13310 2.95474 R4 2.60982 -0.00057 0.00275 0.00000 0.00255 2.61237 R5 2.82140 0.03218 0.13424 0.00000 0.13325 2.95465 R6 2.65825 0.00112 0.00671 0.00000 0.00692 2.66517 R7 2.07260 -0.00328 -0.00808 0.00000 -0.00808 2.06452 R8 2.62630 -0.00447 -0.00070 0.00000 -0.00030 2.62600 R9 2.07525 -0.00321 -0.00787 0.00000 -0.00787 2.06738 R10 2.65827 0.00111 0.00671 0.00000 0.00691 2.66518 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00327 -0.00805 0.00000 -0.00805 2.06453 R13 2.80853 0.21432 0.29679 0.00000 0.29897 3.10750 R14 2.80761 0.21491 0.29688 0.00000 0.29906 3.10667 R15 3.05740 -0.09215 -0.19688 0.00000 -0.19688 2.86053 R16 3.05740 -0.09215 -0.19688 0.00000 -0.19688 2.86053 R17 2.07344 0.02784 0.10287 0.00000 0.10287 2.17632 R18 2.07344 0.02784 0.10287 0.00000 0.10287 2.17632 R19 2.07350 0.02787 0.10298 0.00000 0.10298 2.17648 R20 2.07350 0.02787 0.10298 0.00000 0.10298 2.17648 A1 2.09765 -0.00622 -0.00758 0.00000 -0.00678 2.09087 A2 1.89300 0.04057 0.04981 0.00000 0.04626 1.93926 A3 2.29254 -0.03435 -0.04223 0.00000 -0.03948 2.25306 A4 2.09771 -0.00626 -0.00766 0.00000 -0.00685 2.09086 A5 1.89302 0.04062 0.04983 0.00000 0.04628 1.93930 A6 2.29245 -0.03436 -0.04218 0.00000 -0.03942 2.25303 A7 2.07127 0.00680 0.00778 0.00000 0.00708 2.07834 A8 2.11422 -0.00360 -0.00472 0.00000 -0.00437 2.10985 A9 2.09770 -0.00321 -0.00305 0.00000 -0.00270 2.09499 A10 2.11421 -0.00055 -0.00012 0.00000 -0.00022 2.11398 A11 2.07856 -0.00003 -0.00064 0.00000 -0.00059 2.07797 A12 2.09041 0.00057 0.00076 0.00000 0.00081 2.09123 A13 2.11424 -0.00056 -0.00015 0.00000 -0.00025 2.11398 A14 2.09046 0.00057 0.00076 0.00000 0.00081 2.09127 A15 2.07849 -0.00002 -0.00061 0.00000 -0.00056 2.07794 A16 2.07130 0.00678 0.00773 0.00000 0.00703 2.07833 A17 2.11428 -0.00359 -0.00472 0.00000 -0.00437 2.10991 A18 2.09760 -0.00319 -0.00302 0.00000 -0.00267 2.09494 A19 1.88140 -0.05215 -0.06202 0.00000 -0.05765 1.82375 A20 1.91645 0.01341 0.01230 0.00000 0.01077 1.92722 A21 1.91648 0.01341 0.01229 0.00000 0.01076 1.92724 A22 1.91630 0.01345 0.01246 0.00000 0.01092 1.92722 A23 1.91628 0.01346 0.01246 0.00000 0.01093 1.92721 A24 1.91663 -0.00218 0.01200 0.00000 0.01220 1.92883 A25 1.87860 -0.01448 -0.01884 0.00000 -0.01747 1.86114 A26 1.92154 0.00053 -0.01315 0.00000 -0.01329 1.90824 A27 1.92155 0.00053 -0.01316 0.00000 -0.01330 1.90825 A28 1.92627 0.01194 0.04400 0.00000 0.04331 1.96958 A29 1.92625 0.01194 0.04400 0.00000 0.04331 1.96956 A30 1.88991 -0.01020 -0.04145 0.00000 -0.04323 1.84668 A31 1.87876 -0.01456 -0.01879 0.00000 -0.01742 1.86134 A32 1.92161 0.00053 -0.01326 0.00000 -0.01340 1.90820 A33 1.92162 0.00053 -0.01327 0.00000 -0.01341 1.90822 A34 1.92613 0.01199 0.04411 0.00000 0.04341 1.96954 A35 1.92611 0.01198 0.04411 0.00000 0.04342 1.96952 A36 1.88989 -0.01022 -0.04148 0.00000 -0.04328 1.84661 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D6 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.10039 0.00597 0.03439 0.00000 0.03418 2.13457 D11 -2.10032 -0.00598 -0.03439 0.00000 -0.03419 -2.13450 D12 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D13 -1.04115 0.00597 0.03438 0.00000 0.03418 -1.00697 D14 1.04133 -0.00598 -0.03439 0.00000 -0.03419 1.00714 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.10046 0.00596 0.03429 0.00000 0.03409 2.13456 D21 -2.10031 -0.00596 -0.03429 0.00000 -0.03409 -2.13440 D22 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D23 -1.04101 0.00596 0.03428 0.00000 0.03408 -1.00693 D24 1.04140 -0.00597 -0.03430 0.00000 -0.03410 1.00730 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D29 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D30 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D31 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00011 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D37 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D38 -2.09745 0.00128 0.00167 0.00000 0.00202 -2.09543 D39 2.09736 -0.00128 -0.00167 0.00000 -0.00202 2.09533 D40 2.08702 -0.00716 -0.01504 0.00000 -0.01470 2.07232 D41 -0.01038 -0.00588 -0.01338 0.00000 -0.01268 -0.02306 D42 -2.09875 -0.00844 -0.01671 0.00000 -0.01672 -2.11548 D43 -2.08711 0.00716 0.01504 0.00000 0.01470 -2.07241 D44 2.09867 0.00844 0.01671 0.00000 0.01672 2.11539 D45 0.01030 0.00587 0.01337 0.00000 0.01267 0.02297 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.09749 0.00130 0.00170 0.00000 0.00206 -2.09543 D48 2.09753 -0.00130 -0.00170 0.00000 -0.00206 2.09547 D49 -2.08716 0.00718 0.01514 0.00000 0.01480 -2.07236 D50 2.09853 0.00848 0.01683 0.00000 0.01685 2.11538 D51 0.01036 0.00588 0.01343 0.00000 0.01274 0.02309 D52 2.08720 -0.00718 -0.01513 0.00000 -0.01480 2.07240 D53 -0.01031 -0.00588 -0.01344 0.00000 -0.01274 -0.02305 D54 -2.09848 -0.00848 -0.01684 0.00000 -0.01686 -2.11533 Item Value Threshold Converged? Maximum Force 0.214909 0.000450 NO RMS Force 0.033886 0.000300 NO Maximum Displacement 0.312396 0.001800 NO RMS Displacement 0.079317 0.001200 NO Predicted change in Energy=-9.577589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189319 -2.412277 0.000004 2 6 0 -0.715721 -2.412310 0.000001 3 6 0 -0.028728 -1.212689 0.000007 4 6 0 -0.757663 -0.005324 0.000142 5 6 0 -2.147282 -0.005293 0.000260 6 6 0 -2.876271 -1.212631 0.000250 7 1 0 1.063571 -1.191967 -0.000127 8 1 0 -0.213641 0.943832 0.000164 9 1 0 -2.691299 0.943865 0.000482 10 1 0 -3.968573 -1.191801 0.000433 11 16 0 -1.452804 -4.877581 -0.000357 12 6 0 -0.152536 -3.870892 -0.000148 13 1 0 0.526524 -4.017326 -0.918706 14 1 0 0.526398 -4.017571 0.918465 15 6 0 -2.752519 -3.870901 -0.000233 16 1 0 -3.431637 -4.017542 0.918356 17 1 0 -3.431583 -4.017277 -0.918905 18 8 0 -1.452852 -5.740044 -1.244353 19 8 0 -1.452960 -5.740456 1.243353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473598 0.000000 3 C 2.471268 1.382406 0.000000 4 C 2.800547 2.407351 1.410347 0.000000 5 C 2.407351 2.800553 2.438458 1.389619 0.000000 6 C 1.382409 2.471276 2.847543 2.438461 1.410351 7 H 3.474256 2.157572 1.092496 2.173710 3.423123 8 H 3.894454 3.393489 2.164435 1.094009 2.154021 9 H 3.393475 3.894459 3.426369 2.154044 1.094008 10 H 2.157615 3.474289 3.939900 3.423108 2.173684 11 S 2.572971 2.573102 3.931847 4.921597 4.921533 12 C 2.505203 1.563534 2.661084 3.912646 4.349927 13 H 3.285729 2.227841 3.003053 4.311564 4.908172 14 H 3.285675 2.227846 3.003180 4.311642 4.908161 15 C 1.563579 2.505202 3.805933 4.349959 3.912702 16 H 2.227914 3.285780 4.504481 4.908273 4.311682 17 H 2.227922 3.285759 4.504390 4.908183 4.311648 18 O 3.628338 3.628442 4.906475 5.909236 5.909201 19 O 3.628349 3.628499 4.906630 5.909379 5.909269 6 7 8 9 10 6 C 0.000000 7 H 3.939897 0.000000 8 H 3.426359 2.488555 0.000000 9 H 2.164414 4.319818 2.477658 0.000000 10 H 1.092500 5.032144 4.319773 2.488473 0.000000 11 S 3.931681 4.462723 5.951838 5.951731 4.462518 12 C 3.805927 2.942033 4.815112 5.443087 4.662581 13 H 4.504421 3.019083 5.099535 5.984372 5.388349 14 H 4.504328 3.019338 5.099652 5.984322 5.388183 15 C 2.661149 4.662535 5.443120 4.815155 2.942170 16 H 3.003144 5.388356 5.984464 5.099622 3.019220 17 H 3.003207 5.388222 5.984349 5.099629 3.019413 18 O 4.906386 5.344669 6.910764 6.910716 5.344610 19 O 4.906355 5.344897 6.910944 6.910742 5.344476 11 12 13 14 15 11 S 0.000000 12 C 1.644421 0.000000 13 H 2.345452 1.151658 0.000000 14 H 2.345441 1.151658 1.837170 0.000000 15 C 1.643978 2.599983 3.408395 3.408345 0.000000 16 H 2.345097 3.408469 4.363696 3.958035 1.151743 17 H 2.345084 3.408473 3.958107 4.363661 1.151743 18 O 1.513726 2.594724 2.644188 3.400312 2.594352 19 O 1.513726 2.594738 3.400299 2.644191 2.594339 16 17 18 19 16 H 0.000000 17 H 1.837261 0.000000 18 O 3.399987 2.643713 0.000000 19 O 2.643714 3.399949 2.487705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729305 -0.736750 -0.000138 2 6 0 0.729404 0.736849 -0.000136 3 6 0 1.929085 1.423734 -0.000141 4 6 0 3.136386 0.694692 -0.000277 5 6 0 3.136292 -0.694927 -0.000395 6 6 0 1.928889 -1.423809 -0.000384 7 1 0 1.949905 2.516032 -0.000008 8 1 0 4.085590 1.238629 -0.000299 9 1 0 4.085402 -1.239028 -0.000617 10 1 0 1.949622 -2.516112 -0.000568 11 16 0 -1.735933 -0.000015 0.000222 12 6 0 -0.729129 1.300163 0.000013 13 1 0 -0.875502 1.979237 0.918571 14 1 0 -0.875747 1.979111 -0.918599 15 6 0 -0.729369 -1.299820 0.000098 16 1 0 -0.876070 -1.978925 -0.918491 17 1 0 -0.875806 -1.978870 0.918771 18 8 0 -2.598396 0.000014 1.244218 19 8 0 -2.598809 -0.000094 -1.243487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5477384 0.6648412 0.5926650 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 339.4592002820 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000011 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) = -0.662602800472E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9981 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 0.024849603 -0.030229181 0.000002235 2 6 -0.024852730 -0.030232858 -0.000013657 3 6 0.000737931 -0.011005957 -0.000001515 4 6 -0.002350654 0.002427164 -0.000001224 5 6 0.002348113 0.002420792 0.000012967 6 6 -0.000739511 -0.011009634 -0.000006592 7 1 -0.001702660 -0.000041402 0.000003364 8 1 -0.000523724 -0.001696852 -0.000000638 9 1 0.000527122 -0.001695081 -0.000004514 10 1 0.001705394 -0.000047427 -0.000003743 11 16 0.000198505 -0.149940955 -0.000024951 12 6 0.050213766 0.075870443 0.000013162 13 1 -0.006204488 0.003478226 0.014975896 14 1 -0.006201664 0.003483784 -0.014975780 15 6 -0.050440024 0.076044431 0.000012843 16 1 0.006205106 0.003494917 -0.014988441 17 1 0.006203707 0.003492808 0.014989625 18 8 0.000011142 0.032588661 0.027884836 19 8 0.000015064 0.032598121 -0.027873873 ------------------------------------------------------------------- Cartesian Forces: Max 0.149940955 RMS 0.028778654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056814232 RMS 0.012497454 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01673 0.02065 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04525 Eigenvalues --- 0.05761 0.06768 0.08142 0.08187 0.08701 Eigenvalues --- 0.09865 0.09934 0.10005 0.11702 0.11905 Eigenvalues --- 0.13719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16589 0.22000 0.22573 0.23359 0.24055 Eigenvalues --- 0.24643 0.32345 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35171 0.37105 0.37230 0.37230 Eigenvalues --- 0.37230 0.37296 0.39757 0.42035 0.43274 Eigenvalues --- 0.44229 0.46239 0.47664 0.48832 0.62665 Eigenvalues --- 1.12475 RFO step: Lambda=-3.80643002D-02 EMin= 1.63287121D-02 Quartic linear search produced a step of 0.31633. Iteration 1 RMS(Cart)= 0.04857524 RMS(Int)= 0.00132489 Iteration 2 RMS(Cart)= 0.00208162 RMS(Int)= 0.00039197 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00039196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.02375 0.01075 -0.09742 -0.08755 2.69715 R2 2.61237 -0.00795 0.00083 -0.02043 -0.01963 2.59274 R3 2.95474 -0.03819 0.04210 -0.12569 -0.08391 2.87082 R4 2.61237 -0.00794 0.00081 -0.02040 -0.01963 2.59274 R5 2.95465 -0.03816 0.04215 -0.12563 -0.08380 2.87085 R6 2.66517 -0.00093 0.00219 -0.00034 0.00189 2.66706 R7 2.06452 -0.00170 -0.00256 -0.00473 -0.00728 2.05724 R8 2.62600 -0.00589 -0.00010 -0.00925 -0.00928 2.61672 R9 2.06738 -0.00173 -0.00249 -0.00486 -0.00735 2.06003 R10 2.66518 -0.00093 0.00219 -0.00034 0.00189 2.66706 R11 2.06738 -0.00173 -0.00249 -0.00486 -0.00735 2.06003 R12 2.06453 -0.00171 -0.00255 -0.00474 -0.00728 2.05724 R13 3.10750 0.05653 0.09458 0.04976 0.14497 3.25247 R14 3.10667 0.05681 0.09460 0.04990 0.14513 3.25180 R15 2.86053 -0.04148 -0.06228 -0.09368 -0.15596 2.70457 R16 2.86053 -0.04148 -0.06228 -0.09368 -0.15596 2.70457 R17 2.17632 -0.01605 0.03254 -0.05367 -0.02113 2.15519 R18 2.17632 -0.01605 0.03254 -0.05367 -0.02113 2.15519 R19 2.17648 -0.01606 0.03258 -0.05371 -0.02114 2.15534 R20 2.17648 -0.01606 0.03258 -0.05371 -0.02113 2.15534 A1 2.09087 0.00180 -0.00214 0.01212 0.01020 2.10107 A2 1.93926 0.01727 0.01463 0.02980 0.04357 1.98282 A3 2.25306 -0.01906 -0.01249 -0.04192 -0.05377 2.19929 A4 2.09086 0.00178 -0.00217 0.01211 0.01017 2.10103 A5 1.93930 0.01729 0.01464 0.02977 0.04355 1.98285 A6 2.25303 -0.01907 -0.01247 -0.04188 -0.05372 2.19931 A7 2.07834 0.00187 0.00224 -0.00046 0.00161 2.07995 A8 2.10985 -0.00094 -0.00138 0.00027 -0.00103 2.10882 A9 2.09499 -0.00093 -0.00086 0.00019 -0.00058 2.09441 A10 2.11398 -0.00366 -0.00007 -0.01166 -0.01179 2.10219 A11 2.07797 0.00143 -0.00019 0.00347 0.00331 2.08128 A12 2.09123 0.00223 0.00026 0.00819 0.00848 2.09971 A13 2.11398 -0.00366 -0.00008 -0.01165 -0.01179 2.10219 A14 2.09127 0.00223 0.00026 0.00817 0.00845 2.09972 A15 2.07794 0.00143 -0.00018 0.00349 0.00334 2.08128 A16 2.07833 0.00187 0.00222 -0.00046 0.00160 2.07993 A17 2.10991 -0.00095 -0.00138 0.00023 -0.00107 2.10885 A18 2.09494 -0.00092 -0.00084 0.00023 -0.00053 2.09441 A19 1.82375 -0.02398 -0.01824 -0.05391 -0.07170 1.75205 A20 1.92722 0.00459 0.00341 -0.00339 -0.00141 1.92581 A21 1.92724 0.00459 0.00341 -0.00340 -0.00142 1.92582 A22 1.92722 0.00460 0.00345 -0.00333 -0.00132 1.92591 A23 1.92721 0.00460 0.00346 -0.00333 -0.00131 1.92590 A24 1.92883 0.00436 0.00386 0.06081 0.06470 1.99353 A25 1.86114 -0.00527 -0.00553 -0.00282 -0.00771 1.85343 A26 1.90824 0.00079 -0.00420 -0.00500 -0.00935 1.89889 A27 1.90825 0.00079 -0.00421 -0.00500 -0.00936 1.89889 A28 1.96958 0.00360 0.01370 0.01655 0.02994 1.99951 A29 1.96956 0.00360 0.01370 0.01655 0.02994 1.99950 A30 1.84668 -0.00345 -0.01368 -0.02106 -0.03556 1.81111 A31 1.86134 -0.00531 -0.00551 -0.00284 -0.00771 1.85363 A32 1.90820 0.00080 -0.00424 -0.00504 -0.00943 1.89877 A33 1.90822 0.00080 -0.00424 -0.00505 -0.00944 1.89877 A34 1.96954 0.00363 0.01373 0.01662 0.03005 1.99959 A35 1.96952 0.00362 0.01373 0.01663 0.03006 1.99958 A36 1.84661 -0.00346 -0.01369 -0.02111 -0.03564 1.81097 D1 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14146 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D6 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14147 D7 -3.14145 0.00000 0.00000 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.13457 0.00162 0.01081 0.01543 0.02611 2.16068 D11 -2.13450 -0.00162 -0.01081 -0.01543 -0.02611 -2.16062 D12 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D13 -1.00697 0.00162 0.01081 0.01541 0.02608 -0.98089 D14 1.00714 -0.00163 -0.01082 -0.01546 -0.02614 0.98100 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D16 -3.14145 0.00000 0.00000 -0.00004 -0.00005 -3.14150 D17 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.13456 0.00162 0.01078 0.01538 0.02603 2.16058 D21 -2.13440 -0.00162 -0.01078 -0.01537 -0.02602 -2.16043 D22 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D23 -1.00693 0.00162 0.01078 0.01534 0.02599 -0.98094 D24 1.00730 -0.00162 -0.01079 -0.01541 -0.02606 0.98123 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14147 0.00000 0.00000 0.00005 0.00006 3.14153 D31 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D32 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00007 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D34 3.14150 0.00000 0.00000 0.00004 0.00005 3.14155 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D37 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D38 -2.09543 0.00037 0.00064 -0.00172 -0.00095 -2.09639 D39 2.09533 -0.00037 -0.00064 0.00171 0.00095 2.09628 D40 2.07232 -0.00587 -0.00465 -0.03615 -0.04048 2.03185 D41 -0.02306 -0.00550 -0.00401 -0.03787 -0.04143 -0.06449 D42 -2.11548 -0.00624 -0.00529 -0.03444 -0.03953 -2.15501 D43 -2.07241 0.00587 0.00465 0.03615 0.04048 -2.03194 D44 2.11539 0.00624 0.00529 0.03443 0.03952 2.15491 D45 0.02297 0.00550 0.00401 0.03786 0.04142 0.06439 D46 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.09543 0.00038 0.00065 -0.00169 -0.00092 -2.09635 D48 2.09547 -0.00038 -0.00065 0.00169 0.00091 2.09638 D49 -2.07236 0.00588 0.00468 0.03619 0.04055 -2.03181 D50 2.11538 0.00626 0.00533 0.03449 0.03963 2.15501 D51 0.02309 0.00550 0.00403 0.03788 0.04146 0.06455 D52 2.07240 -0.00588 -0.00468 -0.03619 -0.04056 2.03185 D53 -0.02305 -0.00550 -0.00403 -0.03789 -0.04148 -0.06452 D54 -2.11533 -0.00626 -0.00533 -0.03451 -0.03965 -2.15498 Item Value Threshold Converged? Maximum Force 0.056814 0.000450 NO RMS Force 0.012497 0.000300 NO Maximum Displacement 0.165916 0.001800 NO RMS Displacement 0.048529 0.001200 NO Predicted change in Energy=-2.454895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166151 -2.441478 0.000000 2 6 0 -0.738882 -2.441515 -0.000020 3 6 0 -0.044976 -1.257905 0.000006 4 6 0 -0.760138 -0.041172 0.000161 5 6 0 -2.144849 -0.041148 0.000275 6 6 0 -2.860048 -1.257862 0.000222 7 1 0 1.043634 -1.249455 -0.000098 8 1 0 -0.210054 0.899980 0.000191 9 1 0 -2.694912 0.900017 0.000457 10 1 0 -3.948661 -1.249369 0.000357 11 16 0 -1.452791 -4.935304 -0.000365 12 6 0 -0.130493 -3.833563 -0.000161 13 1 0 0.566897 -3.929757 -0.897425 14 1 0 0.566793 -3.929985 0.897159 15 6 0 -2.774568 -3.833497 -0.000213 16 1 0 -3.472060 -3.929742 0.897068 17 1 0 -3.472032 -3.929480 -0.897545 18 8 0 -1.452771 -5.712281 -1.202290 19 8 0 -1.452833 -5.712668 1.201311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427269 0.000000 3 C 2.429039 1.372019 0.000000 4 C 2.781787 2.400437 1.411346 0.000000 5 C 2.400425 2.781816 2.426925 1.384710 0.000000 6 C 1.372020 2.429070 2.815073 2.426923 1.411349 7 H 3.423980 2.144381 1.088642 2.171069 3.409755 8 H 3.871906 3.383082 2.164190 1.090119 2.151546 9 H 3.383072 3.871936 3.417424 2.151554 1.090119 10 H 2.144403 3.424017 3.903695 3.409754 2.171069 11 S 2.593849 2.593964 3.937665 4.942904 4.942845 12 C 2.466132 1.519189 2.577077 3.844305 4.294187 13 H 3.238812 2.173767 2.884192 4.205684 4.825009 14 H 3.238755 2.173767 2.884294 4.205736 4.824983 15 C 1.519173 2.466096 3.752911 4.294142 3.844276 16 H 2.173721 3.238804 4.437155 4.824929 4.205579 17 H 2.173721 3.238780 4.437073 4.824850 4.205547 18 O 3.557045 3.557106 4.823781 5.838416 5.838398 19 O 3.557057 3.557157 4.823910 5.838532 5.838452 6 7 8 9 10 6 C 0.000000 7 H 3.903691 0.000000 8 H 3.417419 2.488334 0.000000 9 H 2.164189 4.312418 2.484857 0.000000 10 H 1.088646 4.992295 4.312411 2.488323 0.000000 11 S 3.937506 4.451698 5.966149 5.966057 4.451459 12 C 3.752960 2.838343 4.734212 5.383588 4.610473 13 H 4.437201 2.866443 4.973503 5.896805 5.327359 14 H 4.437114 2.866651 4.973591 5.896754 5.327221 15 C 2.577053 4.610416 5.383542 4.734184 2.838347 16 H 2.884066 5.327320 5.896718 4.973374 2.866294 17 H 2.884103 5.327211 5.896618 4.973366 2.866426 18 O 4.823724 5.253010 6.834640 6.834618 5.252943 19 O 4.823709 5.253190 6.834786 6.834648 5.252855 11 12 13 14 15 11 S 0.000000 12 C 1.721134 0.000000 13 H 2.427958 1.140478 0.000000 14 H 2.427949 1.140478 1.794585 0.000000 15 C 1.720777 2.644074 3.461162 3.461110 0.000000 16 H 2.427754 3.461263 4.419658 4.038854 1.140558 17 H 2.427746 3.461268 4.038928 4.419624 1.140559 18 O 1.431194 2.592896 2.710976 3.415100 2.592675 19 O 1.431195 2.592904 3.415080 2.710970 2.592667 16 17 18 19 16 H 0.000000 17 H 1.794614 0.000000 18 O 3.415008 2.710841 0.000000 19 O 2.710842 3.414984 2.403601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713828 -0.713579 -0.000135 2 6 0 0.713886 0.713690 -0.000115 3 6 0 1.897541 1.407518 -0.000141 4 6 0 3.114227 0.692274 -0.000296 5 6 0 3.114160 -0.692436 -0.000410 6 6 0 1.897398 -1.407555 -0.000357 7 1 0 1.906064 2.496127 -0.000037 8 1 0 4.055416 1.242296 -0.000326 9 1 0 4.055288 -1.242562 -0.000592 10 1 0 1.905818 -2.496169 -0.000492 11 16 0 -1.779951 -0.000053 0.000230 12 6 0 -0.678122 1.322171 0.000026 13 1 0 -0.774270 2.019568 0.897290 14 1 0 -0.774497 2.019464 -0.897295 15 6 0 -0.678231 -1.321903 0.000078 16 1 0 -0.774523 -2.019389 -0.897204 17 1 0 -0.774261 -2.019361 0.897410 18 8 0 -2.556928 0.000018 1.202155 19 8 0 -2.557315 -0.000044 -1.201446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5945894 0.6785466 0.6011555 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 341.7181703343 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000006 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) = -0.936665327303E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9973 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 0.003229081 -0.026221875 0.000000587 2 6 -0.003215406 -0.026237282 -0.000009412 3 6 0.007750652 0.009541279 0.000001633 4 6 0.004286126 0.001027238 -0.000001646 5 6 -0.004288477 0.001024753 0.000006559 6 6 -0.007747463 0.009543659 -0.000000880 7 1 0.000490116 0.000742685 0.000001620 8 1 0.000159594 -0.000286081 -0.000000107 9 1 -0.000158373 -0.000286195 -0.000001877 10 1 -0.000486856 0.000741352 -0.000002086 11 16 0.000129278 -0.023704421 -0.000003680 12 6 0.029927007 0.036665421 0.000006230 13 1 -0.008338476 -0.001811400 0.011312193 14 1 -0.008336738 -0.001807350 -0.011313663 15 6 -0.030096224 0.036755958 0.000006634 16 1 0.008349138 -0.001811306 -0.011326321 17 1 0.008348519 -0.001813340 0.011326068 18 8 -0.000000583 -0.006027641 -0.024652126 19 8 -0.000000915 -0.006035454 0.024650275 ------------------------------------------------------------------- Cartesian Forces: Max 0.036755958 RMS 0.012488946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023975334 RMS 0.006093928 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-02 DEPred=-2.45D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 8.4853D-01 1.2246D+00 Trust test= 1.12D+00 RLast= 4.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01625 0.01682 0.02021 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04461 Eigenvalues --- 0.05735 0.06846 0.08024 0.08217 0.08890 Eigenvalues --- 0.09767 0.09919 0.10136 0.11235 0.12177 Eigenvalues --- 0.12840 0.15800 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22947 0.24081 Eigenvalues --- 0.24657 0.30483 0.33654 0.33688 0.33804 Eigenvalues --- 0.33817 0.35214 0.36663 0.37230 0.37230 Eigenvalues --- 0.37230 0.37288 0.39757 0.41935 0.43671 Eigenvalues --- 0.44731 0.46216 0.47668 0.50556 0.62945 Eigenvalues --- 1.11967 RFO step: Lambda=-1.01198122D-02 EMin= 1.62541668D-02 Quartic linear search produced a step of 0.09410. Iteration 1 RMS(Cart)= 0.01447395 RMS(Int)= 0.00032325 Iteration 2 RMS(Cart)= 0.00027789 RMS(Int)= 0.00013978 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69715 0.00357 -0.00824 -0.00232 -0.01068 2.68646 R2 2.59274 0.01336 -0.00185 0.02793 0.02608 2.61882 R3 2.87082 -0.01426 -0.00790 -0.04044 -0.04839 2.82243 R4 2.59274 0.01337 -0.00185 0.02793 0.02609 2.61883 R5 2.87085 -0.01427 -0.00789 -0.04049 -0.04843 2.82243 R6 2.66706 0.00095 0.00018 0.00292 0.00310 2.67016 R7 2.05724 0.00050 -0.00069 0.00061 -0.00008 2.05716 R8 2.61672 0.00506 -0.00087 0.01105 0.01017 2.62689 R9 2.06003 -0.00017 -0.00069 -0.00145 -0.00214 2.05788 R10 2.66706 0.00095 0.00018 0.00292 0.00310 2.67016 R11 2.06003 -0.00017 -0.00069 -0.00145 -0.00215 2.05788 R12 2.05724 0.00049 -0.00069 0.00060 -0.00009 2.05716 R13 3.25247 0.02225 0.01364 0.04820 0.06194 3.31441 R14 3.25180 0.02240 0.01366 0.04831 0.06206 3.31386 R15 2.70457 0.02398 -0.01468 0.04204 0.02736 2.73192 R16 2.70457 0.02398 -0.01468 0.04204 0.02736 2.73192 R17 2.15519 -0.01385 -0.00199 -0.03382 -0.03581 2.11938 R18 2.15519 -0.01385 -0.00199 -0.03382 -0.03581 2.11938 R19 2.15534 -0.01386 -0.00199 -0.03387 -0.03586 2.11949 R20 2.15534 -0.01386 -0.00199 -0.03387 -0.03586 2.11949 A1 2.10107 -0.00143 0.00096 -0.00097 0.00001 2.10108 A2 1.98282 0.00534 0.00410 0.01238 0.01643 1.99925 A3 2.19929 -0.00390 -0.00506 -0.01141 -0.01644 2.18285 A4 2.10103 -0.00144 0.00096 -0.00096 0.00002 2.10105 A5 1.98285 0.00535 0.00410 0.01236 0.01641 1.99926 A6 2.19931 -0.00391 -0.00506 -0.01140 -0.01643 2.18288 A7 2.07995 0.00042 0.00015 -0.00069 -0.00055 2.07940 A8 2.10882 0.00055 -0.00010 0.00512 0.00503 2.11385 A9 2.09441 -0.00097 -0.00005 -0.00443 -0.00448 2.08993 A10 2.10219 0.00101 -0.00111 0.00165 0.00053 2.10273 A11 2.08128 -0.00080 0.00031 -0.00283 -0.00252 2.07877 A12 2.09971 -0.00021 0.00080 0.00118 0.00199 2.10169 A13 2.10219 0.00101 -0.00111 0.00166 0.00053 2.10272 A14 2.09972 -0.00022 0.00080 0.00117 0.00197 2.10169 A15 2.08128 -0.00080 0.00031 -0.00283 -0.00251 2.07877 A16 2.07993 0.00042 0.00015 -0.00068 -0.00054 2.07939 A17 2.10885 0.00055 -0.00010 0.00511 0.00501 2.11386 A18 2.09441 -0.00097 -0.00005 -0.00442 -0.00447 2.08994 A19 1.75205 -0.00675 -0.00675 -0.02103 -0.02809 1.72396 A20 1.92581 0.00005 -0.00013 -0.01027 -0.01097 1.91484 A21 1.92582 0.00005 -0.00013 -0.01028 -0.01098 1.91484 A22 1.92591 0.00005 -0.00012 -0.01028 -0.01097 1.91493 A23 1.92590 0.00005 -0.00012 -0.01028 -0.01097 1.91493 A24 1.99353 0.00507 0.00609 0.05217 0.05849 2.05202 A25 1.85343 -0.00195 -0.00073 -0.00183 -0.00235 1.85108 A26 1.89889 0.00251 -0.00088 0.01654 0.01559 1.91448 A27 1.89889 0.00251 -0.00088 0.01653 0.01558 1.91448 A28 1.99951 -0.00116 0.00282 -0.01133 -0.00861 1.99091 A29 1.99950 -0.00116 0.00282 -0.01133 -0.00861 1.99089 A30 1.81111 -0.00026 -0.00335 -0.00549 -0.00909 1.80202 A31 1.85363 -0.00199 -0.00073 -0.00188 -0.00240 1.85123 A32 1.89877 0.00252 -0.00089 0.01656 0.01560 1.91437 A33 1.89877 0.00252 -0.00089 0.01655 0.01559 1.91436 A34 1.99959 -0.00115 0.00283 -0.01131 -0.00859 1.99101 A35 1.99958 -0.00115 0.00283 -0.01131 -0.00858 1.99100 A36 1.81097 -0.00027 -0.00335 -0.00549 -0.00910 1.80188 D1 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00007 D2 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00013 0.00000 -0.00001 -0.00007 -0.00007 0.00005 D6 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D7 -3.14149 0.00000 0.00000 -0.00004 -0.00005 -3.14153 D8 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D10 2.16068 -0.00113 0.00246 -0.00520 -0.00279 2.15790 D11 -2.16062 0.00113 -0.00246 0.00519 0.00278 -2.15784 D12 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D13 -0.98089 -0.00113 0.00245 -0.00523 -0.00281 -0.98370 D14 0.98100 0.00112 -0.00246 0.00517 0.00275 0.98375 D15 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D16 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.16058 -0.00112 0.00245 -0.00520 -0.00279 2.15780 D21 -2.16043 0.00112 -0.00245 0.00519 0.00279 -2.15764 D22 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D23 -0.98094 -0.00112 0.00245 -0.00524 -0.00284 -0.98378 D24 0.98123 0.00112 -0.00245 0.00515 0.00274 0.98397 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D30 3.14153 0.00000 0.00001 0.00004 0.00005 3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D33 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D34 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D37 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D38 -2.09639 -0.00109 -0.00009 -0.01264 -0.01270 -2.10909 D39 2.09628 0.00109 0.00009 0.01264 0.01270 2.10898 D40 2.03185 -0.00334 -0.00381 -0.02628 -0.02992 2.00193 D41 -0.06449 -0.00443 -0.00390 -0.03893 -0.04262 -0.10711 D42 -2.15501 -0.00225 -0.00372 -0.01365 -0.01722 -2.17223 D43 -2.03194 0.00334 0.00381 0.02629 0.02992 -2.00202 D44 2.15491 0.00225 0.00372 0.01364 0.01722 2.17213 D45 0.06439 0.00443 0.00390 0.03892 0.04261 0.10701 D46 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.09635 -0.00109 -0.00009 -0.01263 -0.01269 -2.10904 D48 2.09638 0.00109 0.00009 0.01263 0.01268 2.10906 D49 -2.03181 0.00334 0.00382 0.02628 0.02992 -2.00188 D50 2.15501 0.00225 0.00373 0.01365 0.01724 2.17224 D51 0.06455 0.00442 0.00390 0.03891 0.04260 0.10716 D52 2.03185 -0.00334 -0.00382 -0.02628 -0.02993 2.00192 D53 -0.06452 -0.00442 -0.00390 -0.03892 -0.04261 -0.10714 D54 -2.15498 -0.00225 -0.00373 -0.01366 -0.01725 -2.17222 Item Value Threshold Converged? Maximum Force 0.023975 0.000450 NO RMS Force 0.006094 0.000300 NO Maximum Displacement 0.065388 0.001800 NO RMS Displacement 0.014470 0.001200 NO Predicted change in Energy=-5.499499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163331 -2.458630 -0.000003 2 6 0 -0.741717 -2.458666 -0.000044 3 6 0 -0.040804 -1.263163 0.000020 4 6 0 -0.757443 -0.045396 0.000188 5 6 0 -2.147536 -0.045371 0.000283 6 6 0 -2.864217 -1.263114 0.000191 7 1 0 1.047709 -1.249259 -0.000050 8 1 0 -0.206066 0.893683 0.000236 9 1 0 -2.698878 0.893729 0.000430 10 1 0 -3.952729 -1.249175 0.000277 11 16 0 -1.452773 -4.958794 -0.000364 12 6 0 -0.121216 -3.817235 -0.000186 13 1 0 0.567748 -3.917935 -0.879395 14 1 0 0.567675 -3.918143 0.879058 15 6 0 -2.783893 -3.817174 -0.000189 16 1 0 -3.472948 -3.917902 0.879019 17 1 0 -3.472952 -3.917649 -0.879424 18 8 0 -1.452757 -5.707805 -1.236872 19 8 0 -1.452768 -5.708186 1.235912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421615 0.000000 3 C 2.436034 1.385823 0.000000 4 C 2.792887 2.413321 1.412985 0.000000 5 C 2.413310 2.792906 2.433380 1.390093 0.000000 6 C 1.385820 2.436053 2.823413 2.433379 1.412986 7 H 3.431232 2.159793 1.088601 2.169760 3.414518 8 H 3.881866 3.394873 2.163168 1.088984 2.156647 9 H 3.394866 3.881885 3.423089 2.156647 1.088984 10 H 2.159797 3.431248 3.911950 3.414518 2.169762 11 S 2.599176 2.599277 3.956178 4.962355 4.962301 12 C 2.452763 1.493563 2.555338 3.825121 4.281697 13 H 3.218959 2.148819 2.862083 4.186448 4.810754 14 H 3.218901 2.148814 2.862145 4.186468 4.810715 15 C 1.493566 2.452760 3.748001 4.281682 3.825107 16 H 2.148779 3.218967 4.427177 4.810677 4.186334 17 H 2.148773 3.218942 4.427117 4.810618 4.186305 18 O 3.548507 3.548552 4.824765 5.837521 5.837502 19 O 3.548522 3.548600 4.824863 5.837609 5.837547 6 7 8 9 10 6 C 0.000000 7 H 3.911951 0.000000 8 H 3.423089 2.482771 0.000000 9 H 2.163171 4.316169 2.492812 0.000000 10 H 1.088601 5.000437 4.316170 2.482776 0.000000 11 S 3.956037 4.473596 5.983792 5.983712 4.473372 12 C 3.748011 2.821504 4.711682 5.370058 4.612529 13 H 4.427204 2.850515 4.952192 5.881925 5.322670 14 H 4.427129 2.850649 4.952239 5.881876 5.322565 15 C 2.555322 4.612522 5.370043 4.711669 2.821487 16 H 2.861956 5.322665 5.881848 4.952060 2.850348 17 H 2.861964 5.322591 5.881774 4.952039 2.850406 18 O 4.824709 5.259343 6.831128 6.831104 5.259256 19 O 4.824714 5.259469 6.831240 6.831141 5.259218 11 12 13 14 15 11 S 0.000000 12 C 1.753910 0.000000 13 H 2.436922 1.121526 0.000000 14 H 2.436914 1.121527 1.758453 0.000000 15 C 1.753619 2.662677 3.466505 3.466451 0.000000 16 H 2.436777 3.466590 4.406728 4.040624 1.121584 17 H 2.436771 3.466595 4.040701 4.406692 1.121584 18 O 1.445672 2.622336 2.722842 3.429606 2.622174 19 O 1.445672 2.622339 3.429579 2.722828 2.622169 16 17 18 19 16 H 0.000000 17 H 1.758443 0.000000 18 O 3.429565 2.722796 0.000000 19 O 2.722796 3.429551 2.472784 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701143 -0.710761 -0.000131 2 6 0 0.701193 0.710854 -0.000090 3 6 0 1.896738 1.411694 -0.000154 4 6 0 3.114461 0.694981 -0.000322 5 6 0 3.114403 -0.695112 -0.000417 6 6 0 1.896616 -1.411719 -0.000325 7 1 0 1.910708 2.500206 -0.000084 8 1 0 4.053574 1.246301 -0.000370 9 1 0 4.053469 -1.246511 -0.000564 10 1 0 1.910489 -2.500231 -0.000411 11 16 0 -1.798979 -0.000051 0.000230 12 6 0 -0.657339 1.331437 0.000052 13 1 0 -0.757996 2.020407 0.879261 14 1 0 -0.758204 2.020334 -0.879192 15 6 0 -0.657439 -1.331241 0.000055 16 1 0 -0.758209 -2.020289 -0.879153 17 1 0 -0.757956 -2.020293 0.879290 18 8 0 -2.547989 0.000011 1.236738 19 8 0 -2.548370 0.000000 -1.236046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5486434 0.6766842 0.6008525 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 341.2213742128 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000001 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) = -0.100274032907 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9971 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 0.000655324 -0.002681584 0.000000811 2 6 -0.000644297 -0.002688792 -0.000002876 3 6 -0.001403568 0.006999964 0.000002540 4 6 0.003280339 -0.004525887 -0.000001530 5 6 -0.003281228 -0.004525952 0.000000395 6 6 0.001405011 0.007003208 0.000000417 7 1 -0.000408339 -0.000259162 0.000000370 8 1 -0.000133535 0.000085778 0.000000317 9 1 0.000133417 0.000085494 -0.000000111 10 1 0.000408674 -0.000258687 -0.000001049 11 16 0.000095940 -0.012473155 -0.000001842 12 6 0.015976738 0.011947134 0.000001724 13 1 -0.003434557 -0.002563234 0.003556811 14 1 -0.003433685 -0.002561841 -0.003557818 15 6 -0.016097598 0.012015991 0.000002470 16 1 0.003443789 -0.002565873 -0.003565906 17 1 0.003443392 -0.002566567 0.003565248 18 8 -0.000003147 -0.000232842 -0.003912334 19 8 -0.000002669 -0.000233994 0.003912363 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097598 RMS 0.004761739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008896284 RMS 0.001964252 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.61D-03 DEPred=-5.50D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0508D-01 Trust test= 1.20D+00 RLast= 2.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01686 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04434 Eigenvalues --- 0.05695 0.06840 0.08057 0.08172 0.08621 Eigenvalues --- 0.09034 0.09713 0.09929 0.11940 0.12369 Eigenvalues --- 0.12454 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.21995 0.22000 0.22626 0.24089 Eigenvalues --- 0.24661 0.28653 0.33654 0.33672 0.33804 Eigenvalues --- 0.33846 0.35249 0.36192 0.37230 0.37230 Eigenvalues --- 0.37230 0.38060 0.39757 0.41947 0.43039 Eigenvalues --- 0.45332 0.47528 0.47670 0.51316 0.59254 Eigenvalues --- 1.11805 RFO step: Lambda=-1.36233438D-03 EMin= 1.62217002D-02 Quartic linear search produced a step of 0.35223. Iteration 1 RMS(Cart)= 0.00893043 RMS(Int)= 0.00025053 Iteration 2 RMS(Cart)= 0.00019266 RMS(Int)= 0.00018243 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68646 0.00296 -0.00376 0.00348 -0.00032 2.68615 R2 2.61882 0.00227 0.00919 -0.00037 0.00882 2.62764 R3 2.82243 0.00093 -0.01704 0.00837 -0.00869 2.81374 R4 2.61883 0.00226 0.00919 -0.00038 0.00881 2.62764 R5 2.82243 0.00092 -0.01706 0.00832 -0.00875 2.81368 R6 2.67016 -0.00503 0.00109 -0.01573 -0.01464 2.65552 R7 2.05716 -0.00041 -0.00003 -0.00243 -0.00245 2.05470 R8 2.62689 0.00078 0.00358 -0.00111 0.00248 2.62937 R9 2.05788 0.00001 -0.00076 -0.00034 -0.00109 2.05679 R10 2.67016 -0.00503 0.00109 -0.01573 -0.01464 2.65552 R11 2.05788 0.00001 -0.00076 -0.00034 -0.00109 2.05679 R12 2.05716 -0.00041 -0.00003 -0.00243 -0.00246 2.05470 R13 3.31441 0.00879 0.02182 0.01905 0.04088 3.35529 R14 3.31386 0.00890 0.02186 0.01915 0.04103 3.35489 R15 2.73192 0.00347 0.00964 -0.01135 -0.00171 2.73021 R16 2.73192 0.00347 0.00964 -0.01135 -0.00171 2.73021 R17 2.11938 -0.00467 -0.01261 -0.00892 -0.02153 2.09785 R18 2.11938 -0.00467 -0.01261 -0.00892 -0.02153 2.09785 R19 2.11949 -0.00468 -0.01263 -0.00895 -0.02158 2.09791 R20 2.11949 -0.00468 -0.01263 -0.00895 -0.02158 2.09791 A1 2.10108 -0.00130 0.00000 -0.00336 -0.00334 2.09774 A2 1.99925 0.00178 0.00579 0.00559 0.01132 2.01058 A3 2.18285 -0.00049 -0.00579 -0.00223 -0.00798 2.17487 A4 2.10105 -0.00130 0.00001 -0.00335 -0.00333 2.09772 A5 1.99926 0.00179 0.00578 0.00559 0.01132 2.01058 A6 2.18288 -0.00049 -0.00579 -0.00224 -0.00799 2.17489 A7 2.07940 0.00049 -0.00019 0.00226 0.00206 2.08146 A8 2.11385 -0.00051 0.00177 -0.00435 -0.00257 2.11128 A9 2.08993 0.00002 -0.00158 0.00208 0.00051 2.09044 A10 2.10273 0.00081 0.00019 0.00109 0.00127 2.10400 A11 2.07877 -0.00024 -0.00089 0.00107 0.00019 2.07896 A12 2.10169 -0.00057 0.00070 -0.00216 -0.00146 2.10023 A13 2.10272 0.00081 0.00019 0.00109 0.00127 2.10400 A14 2.10169 -0.00057 0.00069 -0.00216 -0.00147 2.10023 A15 2.07877 -0.00024 -0.00088 0.00107 0.00019 2.07896 A16 2.07939 0.00049 -0.00019 0.00227 0.00206 2.08146 A17 2.11386 -0.00051 0.00177 -0.00434 -0.00257 2.11129 A18 2.08994 0.00002 -0.00157 0.00208 0.00051 2.09044 A19 1.72396 -0.00024 -0.00989 0.00468 -0.00546 1.71850 A20 1.91484 -0.00035 -0.00386 -0.00319 -0.00725 1.90759 A21 1.91484 -0.00035 -0.00387 -0.00319 -0.00726 1.90759 A22 1.91493 -0.00036 -0.00386 -0.00323 -0.00729 1.90765 A23 1.91493 -0.00036 -0.00386 -0.00322 -0.00728 1.90765 A24 2.05202 0.00137 0.02060 0.00754 0.02826 2.08027 A25 1.85108 -0.00165 -0.00083 -0.00790 -0.00856 1.84252 A26 1.91448 0.00237 0.00549 0.02205 0.02734 1.94182 A27 1.91448 0.00236 0.00549 0.02205 0.02733 1.94180 A28 1.99091 -0.00149 -0.00303 -0.02027 -0.02337 1.96754 A29 1.99089 -0.00149 -0.00303 -0.02027 -0.02337 1.96753 A30 1.80202 0.00030 -0.00320 0.00797 0.00373 1.80575 A31 1.85123 -0.00168 -0.00085 -0.00795 -0.00862 1.84261 A32 1.91437 0.00238 0.00549 0.02209 0.02737 1.94174 A33 1.91436 0.00238 0.00549 0.02208 0.02736 1.94172 A34 1.99101 -0.00149 -0.00302 -0.02030 -0.02338 1.96763 A35 1.99100 -0.00149 -0.00302 -0.02030 -0.02338 1.96762 A36 1.80188 0.00030 -0.00320 0.00801 0.00376 1.80564 D1 -0.00007 0.00000 0.00003 0.00004 0.00007 0.00000 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 3.14151 0.00000 0.00002 0.00004 0.00006 3.14157 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00000 D6 -3.14154 0.00000 -0.00002 -0.00003 -0.00005 -3.14159 D7 -3.14153 0.00000 -0.00002 -0.00002 -0.00004 -3.14157 D8 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D9 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D10 2.15790 -0.00146 -0.00098 -0.01666 -0.01795 2.13994 D11 -2.15784 0.00146 0.00098 0.01663 0.01792 -2.13992 D12 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D13 -0.98370 -0.00146 -0.00099 -0.01666 -0.01796 -1.00167 D14 0.98375 0.00146 0.00097 0.01663 0.01791 1.00166 D15 0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00000 D16 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D20 2.15780 -0.00145 -0.00098 -0.01662 -0.01792 2.13988 D21 -2.15764 0.00145 0.00098 0.01660 0.01789 -2.13975 D22 -3.14150 0.00000 -0.00002 -0.00004 -0.00006 -3.14156 D23 -0.98378 -0.00145 -0.00100 -0.01665 -0.01796 -1.00173 D24 0.98397 0.00145 0.00096 0.01657 0.01785 1.00182 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00001 3.14158 D32 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D33 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D34 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D35 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D36 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D37 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D38 -2.10909 -0.00091 -0.00447 -0.00988 -0.01424 -2.12333 D39 2.10898 0.00091 0.00447 0.00988 0.01424 2.12322 D40 2.00193 -0.00063 -0.01054 -0.00248 -0.01295 1.98898 D41 -0.10711 -0.00154 -0.01501 -0.01236 -0.02719 -0.13430 D42 -2.17223 0.00029 -0.00607 0.00740 0.00129 -2.17095 D43 -2.00202 0.00063 0.01054 0.00248 0.01295 -1.98906 D44 2.17213 -0.00029 0.00606 -0.00740 -0.00129 2.17084 D45 0.10701 0.00154 0.01501 0.01236 0.02719 0.13419 D46 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.10904 -0.00091 -0.00447 -0.00988 -0.01423 -2.12327 D48 2.10906 0.00091 0.00447 0.00988 0.01423 2.12329 D49 -2.00188 0.00062 0.01054 0.00246 0.01293 -1.98895 D50 2.17224 -0.00029 0.00607 -0.00742 -0.00130 2.17094 D51 0.10716 0.00153 0.01501 0.01233 0.02715 0.13431 D52 2.00192 -0.00062 -0.01054 -0.00245 -0.01293 1.98899 D53 -0.10714 -0.00154 -0.01501 -0.01233 -0.02716 -0.13430 D54 -2.17222 0.00029 -0.00607 0.00742 0.00130 -2.17092 Item Value Threshold Converged? Maximum Force 0.008896 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.028319 0.001800 NO RMS Displacement 0.008882 0.001200 NO Predicted change in Energy=-1.142417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163258 -2.458765 -0.000008 2 6 0 -0.741812 -2.458806 -0.000061 3 6 0 -0.042535 -1.256949 0.000048 4 6 0 -0.756779 -0.046762 0.000212 5 6 0 -2.148184 -0.046727 0.000272 6 6 0 -2.862486 -1.256879 0.000159 7 1 0 1.044668 -1.242239 0.000009 8 1 0 -0.207062 0.892620 0.000290 9 1 0 -2.697851 0.892684 0.000401 10 1 0 -3.949687 -1.242117 0.000204 11 16 0 -1.452744 -4.965430 -0.000361 12 6 0 -0.107951 -3.806081 -0.000214 13 1 0 0.567826 -3.932867 -0.871792 14 1 0 0.567789 -3.933063 0.871365 15 6 0 -2.797212 -3.806031 -0.000165 16 1 0 -3.473046 -3.932874 0.871399 17 1 0 -3.473088 -3.932635 -0.871732 18 8 0 -1.452767 -5.696448 -1.246541 19 8 0 -1.452717 -5.696814 1.245604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421447 0.000000 3 C 2.437587 1.390485 0.000000 4 C 2.792121 2.412091 1.405240 0.000000 5 C 2.412085 2.792133 2.428661 1.391404 0.000000 6 C 1.390485 2.437599 2.819951 2.428659 1.405239 7 H 3.430850 2.161376 1.087303 2.162031 3.409333 8 H 3.880527 3.393820 2.155857 1.088406 2.156461 9 H 3.393818 3.880538 3.416376 2.156459 1.088406 10 H 2.161379 3.430860 3.907180 3.409330 2.162029 11 S 2.605417 2.605492 3.967558 4.967661 4.967622 12 C 2.457549 1.488935 2.549971 3.814899 4.277299 13 H 3.223632 2.155903 2.879788 4.197235 4.820714 14 H 3.223579 2.155892 2.879805 4.197228 4.820676 15 C 1.488967 2.457577 3.753140 4.277320 3.814919 16 H 2.155897 3.223656 4.437143 4.820678 4.197173 17 H 2.155887 3.223639 4.437114 4.820645 4.197147 18 O 3.541360 3.541396 4.822020 5.827326 5.827305 19 O 3.541381 3.541435 4.822076 5.827385 5.827350 6 7 8 9 10 6 C 0.000000 7 H 3.907182 0.000000 8 H 3.416376 2.474763 0.000000 9 H 2.155859 4.308636 2.490788 0.000000 10 H 1.087301 4.994355 4.308636 2.474766 0.000000 11 S 3.967458 4.483216 5.989030 5.988972 4.483055 12 C 3.753118 2.811017 4.699746 5.365256 4.618750 13 H 4.437144 2.868257 4.964505 5.891630 5.329956 14 H 4.437088 2.868312 4.964513 5.891588 5.329888 15 C 2.549987 4.618774 5.365277 4.699765 2.811024 16 H 2.879720 5.329970 5.891594 4.964431 2.868160 17 H 2.879704 5.329942 5.891556 4.964404 2.868154 18 O 4.821964 5.256524 6.820717 6.820685 5.256429 19 O 4.821992 5.256584 6.820785 6.820731 5.256444 11 12 13 14 15 11 S 0.000000 12 C 1.775545 0.000000 13 H 2.430695 1.110133 0.000000 14 H 2.430688 1.110135 1.743157 0.000000 15 C 1.775330 2.689261 3.478404 3.478352 0.000000 16 H 2.430588 3.478456 4.400836 4.040835 1.110164 17 H 2.430584 3.478463 4.040913 4.400803 1.110165 18 O 1.444767 2.633505 2.708034 3.417264 2.633374 19 O 1.444767 2.633502 3.417230 2.708009 2.633375 16 17 18 19 16 H 0.000000 17 H 1.743130 0.000000 18 O 3.417219 2.707991 0.000000 19 O 2.707997 3.417212 2.492144 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698529 -0.710690 -0.000125 2 6 0 0.698569 0.710757 -0.000071 3 6 0 1.900466 1.409965 -0.000180 4 6 0 3.110612 0.695652 -0.000344 5 6 0 3.110568 -0.695752 -0.000405 6 6 0 1.900375 -1.409986 -0.000291 7 1 0 1.915238 2.497168 -0.000141 8 1 0 4.050026 1.245316 -0.000423 9 1 0 4.049948 -1.245472 -0.000534 10 1 0 1.915076 -2.497187 -0.000336 11 16 0 -1.808095 -0.000033 0.000228 12 6 0 -0.648669 1.344695 0.000081 13 1 0 -0.775417 2.020478 0.871659 14 1 0 -0.775613 2.020441 -0.871498 15 6 0 -0.648773 -1.344566 0.000032 16 1 0 -0.775654 -2.020394 -0.871531 17 1 0 -0.775415 -2.020435 0.871599 18 8 0 -2.539113 -0.000014 1.246408 19 8 0 -2.539479 0.000036 -1.245736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5303171 0.6768474 0.6009763 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 341.1278080472 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000001 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) = -0.101539633691 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9971 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 0.001177996 0.000097765 -0.000001088 2 6 -0.001181452 0.000102541 0.000001296 3 6 -0.000746622 0.001677135 0.000000219 4 6 0.002572506 -0.000737588 -0.000000188 5 6 -0.002571737 -0.000736658 -0.000000542 6 6 0.000747900 0.001674028 0.000000589 7 1 0.000466224 -0.000669584 -0.000000193 8 1 -0.000070525 0.000789887 0.000000265 9 1 0.000070178 0.000789750 0.000000230 10 1 -0.000466662 -0.000669392 -0.000000118 11 16 0.000064445 0.001315892 0.000000221 12 6 0.003370156 0.000957447 0.000000252 13 1 -0.000331112 -0.000663888 -0.000484364 14 1 -0.000330340 -0.000664271 0.000483923 15 6 -0.003440452 0.001020497 -0.000000151 16 1 0.000336580 -0.000665358 0.000481217 17 1 0.000336040 -0.000665677 -0.000481174 18 8 -0.000001561 -0.001476124 -0.001198760 19 8 -0.000001562 -0.001476403 0.001198365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440452 RMS 0.001057205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163099 RMS 0.000558932 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.27D-03 DEPred=-1.14D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2228D-01 Trust test= 1.11D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04416 Eigenvalues --- 0.05673 0.06835 0.07397 0.08070 0.08344 Eigenvalues --- 0.09090 0.09639 0.09921 0.12286 0.12354 Eigenvalues --- 0.12413 0.15363 0.16000 0.16000 0.16001 Eigenvalues --- 0.16094 0.21753 0.22000 0.22735 0.24100 Eigenvalues --- 0.24663 0.29105 0.33654 0.33660 0.33804 Eigenvalues --- 0.33840 0.35295 0.36930 0.37230 0.37230 Eigenvalues --- 0.37230 0.37939 0.39757 0.41943 0.43184 Eigenvalues --- 0.45281 0.47664 0.47921 0.51354 0.56489 Eigenvalues --- 1.11843 RFO step: Lambda=-1.17240324D-04 EMin= 1.61945108D-02 Quartic linear search produced a step of 0.12323. Iteration 1 RMS(Cart)= 0.00307605 RMS(Int)= 0.00003448 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68615 0.00031 -0.00004 -0.00101 -0.00105 2.68509 R2 2.62764 0.00094 0.00109 0.00143 0.00251 2.63015 R3 2.81374 0.00165 -0.00107 0.00321 0.00214 2.81588 R4 2.62764 0.00095 0.00109 0.00143 0.00252 2.63016 R5 2.81368 0.00166 -0.00108 0.00324 0.00216 2.81584 R6 2.65552 -0.00013 -0.00180 0.00102 -0.00078 2.65474 R7 2.05470 0.00046 -0.00030 0.00160 0.00130 2.05600 R8 2.62937 0.00216 0.00031 0.00496 0.00526 2.63464 R9 2.05679 0.00065 -0.00013 0.00208 0.00195 2.05874 R10 2.65552 -0.00013 -0.00180 0.00102 -0.00078 2.65474 R11 2.05679 0.00065 -0.00013 0.00208 0.00195 2.05874 R12 2.05470 0.00046 -0.00030 0.00160 0.00130 2.05600 R13 3.35529 0.00149 0.00504 0.00116 0.00619 3.36149 R14 3.35489 0.00157 0.00506 0.00122 0.00627 3.36116 R15 2.73021 0.00178 -0.00021 0.00338 0.00317 2.73338 R16 2.73021 0.00178 -0.00021 0.00338 0.00317 2.73338 R17 2.09785 0.00025 -0.00265 0.00146 -0.00120 2.09665 R18 2.09785 0.00025 -0.00265 0.00146 -0.00119 2.09666 R19 2.09791 0.00025 -0.00266 0.00144 -0.00122 2.09669 R20 2.09791 0.00025 -0.00266 0.00144 -0.00121 2.09669 A1 2.09774 -0.00012 -0.00041 -0.00033 -0.00074 2.09700 A2 2.01058 0.00030 0.00140 0.00130 0.00268 2.01326 A3 2.17487 -0.00018 -0.00098 -0.00097 -0.00195 2.17292 A4 2.09772 -0.00013 -0.00041 -0.00033 -0.00074 2.09698 A5 2.01058 0.00030 0.00139 0.00130 0.00269 2.01326 A6 2.17489 -0.00018 -0.00098 -0.00097 -0.00195 2.17294 A7 2.08146 0.00042 0.00025 0.00187 0.00213 2.08359 A8 2.11128 -0.00090 -0.00032 -0.00554 -0.00586 2.10542 A9 2.09044 0.00049 0.00006 0.00367 0.00373 2.09418 A10 2.10400 -0.00029 0.00016 -0.00154 -0.00139 2.10261 A11 2.07896 0.00062 0.00002 0.00390 0.00392 2.08288 A12 2.10023 -0.00033 -0.00018 -0.00235 -0.00254 2.09769 A13 2.10400 -0.00029 0.00016 -0.00154 -0.00139 2.10261 A14 2.10023 -0.00033 -0.00018 -0.00235 -0.00253 2.09769 A15 2.07896 0.00062 0.00002 0.00390 0.00392 2.08288 A16 2.08146 0.00042 0.00025 0.00187 0.00213 2.08358 A17 2.11129 -0.00090 -0.00032 -0.00554 -0.00586 2.10543 A18 2.09044 0.00049 0.00006 0.00367 0.00373 2.09418 A19 1.71850 0.00043 -0.00067 0.00298 0.00229 1.72078 A20 1.90759 0.00005 -0.00089 0.00083 -0.00007 1.90752 A21 1.90759 0.00005 -0.00089 0.00082 -0.00007 1.90751 A22 1.90765 0.00005 -0.00090 0.00081 -0.00009 1.90756 A23 1.90765 0.00005 -0.00090 0.00081 -0.00009 1.90756 A24 2.08027 -0.00045 0.00348 -0.00478 -0.00129 2.07898 A25 1.84252 -0.00051 -0.00105 -0.00279 -0.00382 1.83870 A26 1.94182 0.00054 0.00337 0.00301 0.00633 1.94815 A27 1.94180 0.00054 0.00337 0.00301 0.00633 1.94813 A28 1.96754 -0.00041 -0.00288 -0.00386 -0.00674 1.96080 A29 1.96753 -0.00041 -0.00288 -0.00386 -0.00674 1.96079 A30 1.80575 0.00030 0.00046 0.00472 0.00500 1.81075 A31 1.84261 -0.00052 -0.00106 -0.00279 -0.00384 1.83877 A32 1.94174 0.00054 0.00337 0.00302 0.00634 1.94808 A33 1.94172 0.00054 0.00337 0.00303 0.00635 1.94807 A34 1.96763 -0.00040 -0.00288 -0.00388 -0.00676 1.96087 A35 1.96762 -0.00040 -0.00288 -0.00388 -0.00676 1.96086 A36 1.80564 0.00030 0.00046 0.00475 0.00503 1.81067 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D4 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 2.13994 -0.00051 -0.00221 -0.00477 -0.00705 2.13289 D11 -2.13992 0.00051 0.00221 0.00476 0.00703 -2.13289 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.00167 -0.00051 -0.00221 -0.00476 -0.00704 -1.00871 D14 1.00166 0.00051 0.00221 0.00477 0.00704 1.00869 D15 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D16 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D20 2.13988 -0.00051 -0.00221 -0.00476 -0.00703 2.13285 D21 -2.13975 0.00051 0.00220 0.00473 0.00700 -2.13275 D22 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D23 -1.00173 -0.00051 -0.00221 -0.00475 -0.00702 -1.00876 D24 1.00182 0.00051 0.00220 0.00474 0.00701 1.00883 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D38 -2.12333 -0.00009 -0.00175 0.00040 -0.00134 -2.12466 D39 2.12322 0.00009 0.00175 -0.00039 0.00135 2.12456 D40 1.98898 0.00026 -0.00160 0.00251 0.00091 1.98989 D41 -0.13430 0.00017 -0.00335 0.00290 -0.00043 -0.13473 D42 -2.17095 0.00034 0.00016 0.00211 0.00225 -2.16869 D43 -1.98906 -0.00026 0.00160 -0.00250 -0.00090 -1.98997 D44 2.17084 -0.00034 -0.00016 -0.00210 -0.00225 2.16859 D45 0.13419 -0.00017 0.00335 -0.00290 0.00044 0.13463 D46 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.12327 -0.00008 -0.00175 0.00040 -0.00134 -2.12461 D48 2.12329 0.00008 0.00175 -0.00040 0.00134 2.12463 D49 -1.98895 -0.00026 0.00159 -0.00251 -0.00092 -1.98987 D50 2.17094 -0.00034 -0.00016 -0.00211 -0.00226 2.16868 D51 0.13431 -0.00017 0.00335 -0.00291 0.00042 0.13474 D52 1.98899 0.00026 -0.00159 0.00251 0.00092 1.98992 D53 -0.13430 0.00017 -0.00335 0.00291 -0.00042 -0.13471 D54 -2.17092 0.00034 0.00016 0.00212 0.00226 -2.16866 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.010549 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-7.376017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162986 -2.457780 -0.000012 2 6 0 -0.742097 -2.457826 -0.000059 3 6 0 -0.043034 -1.254302 0.000055 4 6 0 -0.755386 -0.043480 0.000217 5 6 0 -2.149575 -0.043442 0.000267 6 6 0 -2.861992 -1.254226 0.000150 7 1 0 1.044917 -1.245157 0.000021 8 1 0 -0.207532 0.898183 0.000305 9 1 0 -2.697378 0.898251 0.000395 10 1 0 -3.949941 -1.245024 0.000187 11 16 0 -1.452731 -4.964381 -0.000360 12 6 0 -0.104133 -3.804428 -0.000219 13 1 0 0.567617 -3.938441 -0.873022 14 1 0 0.567595 -3.938640 0.872572 15 6 0 -2.801044 -3.804360 -0.000160 16 1 0 -3.472833 -3.938449 0.872626 17 1 0 -3.472885 -3.938217 -0.872944 18 8 0 -1.452771 -5.697052 -1.247511 19 8 0 -1.452706 -5.697415 1.246579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420890 0.000000 3 C 2.437736 1.391818 0.000000 4 C 2.794670 2.414383 1.404826 0.000000 5 C 2.414375 2.794682 2.429753 1.394189 0.000000 6 C 1.391815 2.437746 2.818957 2.429752 1.404826 7 H 3.429445 2.159625 1.087990 2.164514 3.413049 8 H 3.884107 3.398317 2.158762 1.089438 2.158284 9 H 3.398311 3.884119 3.417459 2.158284 1.089437 10 H 2.159626 3.429454 3.906918 3.413047 2.164513 11 S 2.605285 2.605344 3.968870 4.970066 4.970033 12 C 2.460150 1.490079 2.550857 3.816918 4.281220 13 H 3.226561 2.160934 2.887864 4.205188 4.828746 14 H 3.226518 2.160923 2.887875 4.205181 4.828716 15 C 1.490099 2.460166 3.756250 4.281230 3.816925 16 H 2.160920 3.226569 4.441795 4.828705 4.205127 17 H 2.160912 3.226560 4.441780 4.828684 4.205106 18 O 3.543098 3.543132 4.825123 5.831471 5.831449 19 O 3.543124 3.543164 4.825169 5.831523 5.831495 6 7 8 9 10 6 C 0.000000 7 H 3.906919 0.000000 8 H 3.417459 2.482446 0.000000 9 H 2.158763 4.312652 2.489846 0.000000 10 H 1.087989 4.994858 4.312652 2.482447 0.000000 11 S 3.968786 4.480052 5.993345 5.993296 4.479919 12 C 3.756237 2.805384 4.703748 5.370299 4.619609 13 H 4.441808 2.871201 4.975590 5.900563 5.331540 14 H 4.441763 2.871242 4.975593 5.900530 5.331487 15 C 2.550862 4.619625 5.370309 4.703753 2.805381 16 H 2.887800 5.331540 5.900521 4.975518 2.871117 17 H 2.887783 5.331526 5.900497 4.975496 2.871102 18 O 4.825066 5.254917 6.826771 6.826737 5.254822 19 O 4.825101 5.254962 6.826828 6.826785 5.254851 11 12 13 14 15 11 S 0.000000 12 C 1.778822 0.000000 13 H 2.428147 1.109501 0.000000 14 H 2.428141 1.109502 1.745594 0.000000 15 C 1.778651 2.696911 3.482491 3.482445 0.000000 16 H 2.428056 3.482523 4.401423 4.040428 1.109521 17 H 2.428053 3.482534 4.040503 4.401398 1.109522 18 O 1.446442 2.637535 2.704612 3.415940 2.637424 19 O 1.446442 2.637529 3.415905 2.704587 2.637429 16 17 18 19 16 H 0.000000 17 H 1.745570 0.000000 18 O 3.415892 2.704563 0.000000 19 O 2.704573 3.415886 2.494089 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698459 -0.710417 -0.000120 2 6 0 0.698490 0.710473 -0.000073 3 6 0 1.902051 1.409470 -0.000187 4 6 0 3.112835 0.697053 -0.000350 5 6 0 3.112797 -0.697136 -0.000399 6 6 0 1.901975 -1.409487 -0.000283 7 1 0 1.911254 2.497421 -0.000153 8 1 0 4.054528 1.244857 -0.000437 9 1 0 4.054461 -1.244989 -0.000527 10 1 0 1.911118 -2.497437 -0.000319 11 16 0 -1.808104 -0.000026 0.000227 12 6 0 -0.648078 1.348510 0.000087 13 1 0 -0.782055 2.020267 0.872889 14 1 0 -0.782254 2.020244 -0.872705 15 6 0 -0.648155 -1.348402 0.000028 16 1 0 -0.782280 -2.020184 -0.872758 17 1 0 -0.782049 -2.020236 0.872812 18 8 0 -2.540775 -0.000027 1.247378 19 8 0 -2.541138 0.000038 -1.246711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5260976 0.6760319 0.6002182 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 340.9655180507 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101626724496 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9971 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 0.000573404 -0.000004915 -0.000000351 2 6 -0.000572984 -0.000000114 0.000000553 3 6 -0.000775965 0.001361351 0.000000171 4 6 0.000855525 -0.001001937 -0.000000116 5 6 -0.000855348 -0.001001281 -0.000000244 6 6 0.000776161 0.001362476 0.000000222 7 1 0.000146280 -0.000235869 -0.000000096 8 1 -0.000215645 0.000057451 0.000000062 9 1 0.000215477 0.000057411 0.000000014 10 1 -0.000146636 -0.000235676 0.000000006 11 16 0.000051056 0.000634464 0.000000141 12 6 0.000643377 -0.000107333 0.000000491 13 1 -0.000045978 -0.000003933 -0.000444062 14 1 -0.000045419 -0.000004519 0.000443603 15 6 -0.000698243 -0.000060696 -0.000000648 16 1 0.000048667 -0.000005502 0.000443333 17 1 0.000048280 -0.000005835 -0.000442987 18 8 -0.000000813 -0.000402866 0.000279722 19 8 -0.000001193 -0.000402678 -0.000279814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362476 RMS 0.000456790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092067 RMS 0.000206386 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.71D-05 DEPred=-7.38D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.4270D+00 1.0386D-01 Trust test= 1.18D+00 RLast= 3.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02005 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04412 Eigenvalues --- 0.05678 0.06302 0.06844 0.08040 0.08989 Eigenvalues --- 0.09081 0.09611 0.09910 0.11608 0.12378 Eigenvalues --- 0.12388 0.15114 0.15383 0.16000 0.16000 Eigenvalues --- 0.16013 0.21669 0.22000 0.22713 0.24105 Eigenvalues --- 0.24664 0.28650 0.33654 0.33689 0.33804 Eigenvalues --- 0.33813 0.35309 0.36541 0.37230 0.37230 Eigenvalues --- 0.37230 0.38676 0.39757 0.41939 0.42367 Eigenvalues --- 0.45983 0.46350 0.47664 0.51247 0.60715 Eigenvalues --- 1.11882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.69617992D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22085 -0.22085 Iteration 1 RMS(Cart)= 0.00102459 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68509 -0.00040 -0.00023 -0.00117 -0.00141 2.68369 R2 2.63015 0.00012 0.00056 0.00025 0.00081 2.63096 R3 2.81588 0.00027 0.00047 0.00011 0.00059 2.81646 R4 2.63016 0.00012 0.00056 0.00025 0.00080 2.63096 R5 2.81584 0.00028 0.00048 0.00012 0.00059 2.81644 R6 2.65474 -0.00109 -0.00017 -0.00285 -0.00302 2.65172 R7 2.05600 0.00014 0.00029 0.00036 0.00065 2.05665 R8 2.63464 0.00009 0.00116 -0.00034 0.00082 2.63546 R9 2.05874 -0.00006 0.00043 -0.00044 -0.00001 2.05873 R10 2.65474 -0.00109 -0.00017 -0.00284 -0.00302 2.65172 R11 2.05874 -0.00006 0.00043 -0.00044 -0.00001 2.05873 R12 2.05600 0.00014 0.00029 0.00037 0.00065 2.05665 R13 3.36149 0.00027 0.00137 0.00030 0.00167 3.36316 R14 3.36116 0.00033 0.00139 0.00036 0.00174 3.36291 R15 2.73338 -0.00004 0.00070 -0.00025 0.00045 2.73383 R16 2.73338 -0.00004 0.00070 -0.00025 0.00045 2.73383 R17 2.09665 0.00032 -0.00026 0.00078 0.00052 2.09717 R18 2.09666 0.00032 -0.00026 0.00078 0.00052 2.09717 R19 2.09669 0.00032 -0.00027 0.00078 0.00051 2.09720 R20 2.09669 0.00032 -0.00027 0.00078 0.00051 2.09720 A1 2.09700 -0.00011 -0.00016 -0.00030 -0.00046 2.09654 A2 2.01326 0.00012 0.00059 0.00051 0.00111 2.01437 A3 2.17292 -0.00001 -0.00043 -0.00022 -0.00065 2.17228 A4 2.09698 -0.00011 -0.00016 -0.00029 -0.00045 2.09653 A5 2.01326 0.00013 0.00059 0.00051 0.00111 2.01437 A6 2.17294 -0.00002 -0.00043 -0.00022 -0.00065 2.17229 A7 2.08359 0.00006 0.00047 0.00008 0.00055 2.08414 A8 2.10542 -0.00027 -0.00129 -0.00129 -0.00259 2.10283 A9 2.09418 0.00022 0.00082 0.00121 0.00204 2.09621 A10 2.10261 0.00005 -0.00031 0.00021 -0.00010 2.10252 A11 2.08288 0.00020 0.00087 0.00117 0.00204 2.08492 A12 2.09769 -0.00025 -0.00056 -0.00139 -0.00194 2.09575 A13 2.10261 0.00005 -0.00031 0.00021 -0.00010 2.10251 A14 2.09769 -0.00025 -0.00056 -0.00138 -0.00194 2.09575 A15 2.08288 0.00020 0.00087 0.00117 0.00204 2.08492 A16 2.08358 0.00006 0.00047 0.00008 0.00055 2.08413 A17 2.10543 -0.00027 -0.00129 -0.00129 -0.00259 2.10284 A18 2.09418 0.00022 0.00082 0.00121 0.00203 2.09621 A19 1.72078 0.00000 0.00050 0.00047 0.00098 1.72176 A20 1.90752 0.00011 -0.00002 0.00072 0.00071 1.90823 A21 1.90751 0.00011 -0.00002 0.00073 0.00071 1.90822 A22 1.90756 0.00011 -0.00002 0.00072 0.00069 1.90825 A23 1.90756 0.00011 -0.00002 0.00072 0.00070 1.90826 A24 2.07898 -0.00038 -0.00028 -0.00274 -0.00303 2.07596 A25 1.83870 -0.00012 -0.00084 -0.00074 -0.00159 1.83711 A26 1.94815 0.00001 0.00140 -0.00048 0.00091 1.94905 A27 1.94813 0.00001 0.00140 -0.00048 0.00091 1.94904 A28 1.96080 -0.00004 -0.00149 -0.00032 -0.00181 1.95899 A29 1.96079 -0.00004 -0.00149 -0.00032 -0.00181 1.95898 A30 1.81075 0.00018 0.00110 0.00232 0.00341 1.81416 A31 1.83877 -0.00013 -0.00085 -0.00076 -0.00160 1.83717 A32 1.94808 0.00002 0.00140 -0.00047 0.00092 1.94901 A33 1.94807 0.00002 0.00140 -0.00046 0.00093 1.94900 A34 1.96087 -0.00004 -0.00149 -0.00034 -0.00183 1.95904 A35 1.96086 -0.00004 -0.00149 -0.00034 -0.00183 1.95903 A36 1.81067 0.00018 0.00111 0.00234 0.00343 1.81410 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D10 2.13289 -0.00012 -0.00156 -0.00117 -0.00273 2.13016 D11 -2.13289 0.00012 0.00155 0.00116 0.00272 -2.13017 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.00871 -0.00012 -0.00156 -0.00117 -0.00273 -1.01144 D14 1.00869 0.00012 0.00155 0.00116 0.00272 1.01142 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D20 2.13285 -0.00012 -0.00155 -0.00115 -0.00271 2.13014 D21 -2.13275 0.00012 0.00155 0.00114 0.00269 -2.13006 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.00876 -0.00012 -0.00155 -0.00115 -0.00271 -1.01146 D24 1.00883 0.00012 0.00155 0.00114 0.00270 1.01153 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D38 -2.12466 0.00009 -0.00030 0.00127 0.00097 -2.12369 D39 2.12456 -0.00009 0.00030 -0.00126 -0.00096 2.12361 D40 1.98989 0.00016 0.00020 0.00124 0.00144 1.99134 D41 -0.13473 0.00025 -0.00010 0.00250 0.00241 -0.13233 D42 -2.16869 0.00008 0.00050 -0.00002 0.00048 -2.16821 D43 -1.98997 -0.00016 -0.00020 -0.00124 -0.00144 -1.99140 D44 2.16859 -0.00008 -0.00050 0.00003 -0.00047 2.16812 D45 0.13463 -0.00025 0.00010 -0.00250 -0.00240 0.13223 D46 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D47 -2.12461 0.00009 -0.00030 0.00126 0.00097 -2.12364 D48 2.12463 -0.00009 0.00030 -0.00126 -0.00096 2.12367 D49 -1.98987 -0.00016 -0.00020 -0.00125 -0.00145 -1.99132 D50 2.16868 -0.00008 -0.00050 0.00002 -0.00048 2.16820 D51 0.13474 -0.00025 0.00009 -0.00250 -0.00241 0.13233 D52 1.98992 0.00016 0.00020 0.00125 0.00145 1.99137 D53 -0.13471 0.00025 -0.00009 0.00251 0.00242 -0.13230 D54 -2.16866 0.00008 0.00050 -0.00001 0.00049 -2.16817 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-1.192803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162621 -2.457399 -0.000014 2 6 0 -0.742476 -2.457448 -0.000057 3 6 0 -0.043745 -1.253240 0.000059 4 6 0 -0.755166 -0.043724 0.000220 5 6 0 -2.149792 -0.043681 0.000265 6 6 0 -2.861286 -1.253155 0.000147 7 1 0 1.044568 -1.246417 0.000026 8 1 0 -0.209144 0.898996 0.000310 9 1 0 -2.695756 0.899072 0.000392 10 1 0 -3.949599 -1.246264 0.000181 11 16 0 -1.452717 -4.963505 -0.000359 12 6 0 -0.102889 -3.803628 -0.000221 13 1 0 0.567262 -3.938872 -0.874411 14 1 0 0.567248 -3.939075 0.873951 15 6 0 -2.802304 -3.803551 -0.000159 16 1 0 -3.472478 -3.938895 0.874017 17 1 0 -3.472536 -3.938668 -0.874328 18 8 0 -1.452766 -5.698185 -1.246605 19 8 0 -1.452698 -5.698547 1.245675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420145 0.000000 3 C 2.437137 1.392243 0.000000 4 C 2.794057 2.413757 1.403229 0.000000 5 C 2.413752 2.794067 2.428676 1.394626 0.000000 6 C 1.392242 2.437146 2.817542 2.428676 1.403229 7 H 3.428198 2.158732 1.088335 2.164605 3.413285 8 H 3.883485 3.398552 2.158582 1.089431 2.157488 9 H 3.398548 3.883495 3.415496 2.157488 1.089431 10 H 2.158735 3.428207 3.905860 3.413283 2.164604 11 S 2.604714 2.604758 3.968786 4.968986 4.968962 12 C 2.460657 1.490393 2.551073 3.816064 4.281006 13 H 3.226700 2.162065 2.889748 4.205469 4.829073 14 H 3.226665 2.162055 2.889759 4.205466 4.829050 15 C 1.490409 2.460668 3.756825 4.281013 3.816070 16 H 2.162056 3.226701 4.442156 4.829043 4.205429 17 H 2.162050 3.226700 4.442148 4.829029 4.205412 18 O 3.544091 3.544118 4.826701 5.832165 5.832148 19 O 3.544118 3.544148 4.826744 5.832215 5.832195 6 7 8 9 10 6 C 0.000000 7 H 3.905860 0.000000 8 H 3.415496 2.484872 0.000000 9 H 2.158583 4.311978 2.486612 0.000000 10 H 1.088334 4.994167 4.311976 2.484872 0.000000 11 S 3.968724 4.478077 5.992945 5.992909 4.477979 12 C 3.756817 2.802853 4.703824 5.370135 4.619230 13 H 4.442169 2.870849 4.977239 5.900700 5.330767 14 H 4.442133 2.870886 4.977244 5.900675 5.330723 15 C 2.551078 4.619238 5.370142 4.703829 2.802855 16 H 2.889706 5.330760 5.900669 4.977192 2.870800 17 H 2.889691 5.330754 5.900653 4.977173 2.870783 18 O 4.826657 5.254427 6.828191 6.828164 5.254355 19 O 4.826694 5.254468 6.828244 6.828213 5.254388 11 12 13 14 15 11 S 0.000000 12 C 1.779705 0.000000 13 H 2.427788 1.109775 0.000000 14 H 2.427783 1.109777 1.748361 0.000000 15 C 1.779573 2.699416 3.483763 3.483722 0.000000 16 H 2.427714 3.483780 4.401874 4.039726 1.109790 17 H 2.427711 3.483794 4.039797 4.401855 1.109792 18 O 1.446681 2.639127 2.704482 3.416385 2.639038 19 O 1.446681 2.639121 3.416351 2.704459 2.639044 16 17 18 19 16 H 0.000000 17 H 1.748344 0.000000 18 O 3.416340 2.704433 0.000000 19 O 2.704444 3.416333 2.492280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698645 -0.710051 -0.000118 2 6 0 0.698668 0.710094 -0.000075 3 6 0 1.902911 1.408764 -0.000191 4 6 0 3.112391 0.697281 -0.000352 5 6 0 3.112363 -0.697345 -0.000397 6 6 0 1.902853 -1.408778 -0.000279 7 1 0 1.909790 2.497077 -0.000157 8 1 0 4.055138 1.243255 -0.000442 9 1 0 4.055088 -1.243357 -0.000524 10 1 0 1.909689 -2.497090 -0.000313 11 16 0 -1.807425 -0.000019 0.000227 12 6 0 -0.647480 1.349750 0.000089 13 1 0 -0.782689 2.019907 0.874279 14 1 0 -0.782892 2.019893 -0.874083 15 6 0 -0.647540 -1.349666 0.000027 16 1 0 -0.782918 -2.019833 -0.874149 17 1 0 -0.782691 -2.019890 0.874196 18 8 0 -2.542106 -0.000031 1.246473 19 8 0 -2.542467 0.000037 -1.245807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267530 0.6759596 0.6001093 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 340.9560472040 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101641133399 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9971 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 0.000336520 -0.000340261 -0.000000024 2 6 -0.000336991 -0.000336919 0.000000040 3 6 0.000068630 0.000557732 0.000000073 4 6 0.000629701 -0.000178609 -0.000000043 5 6 -0.000629776 -0.000178699 0.000000014 6 6 -0.000067933 0.000558310 0.000000030 7 1 0.000056824 -0.000072498 -0.000000001 8 1 -0.000061599 0.000040750 0.000000017 9 1 0.000061588 0.000040725 -0.000000015 10 1 -0.000056811 -0.000072629 0.000000005 11 16 0.000039227 0.000096276 0.000000040 12 6 -0.000051238 -0.000336773 0.000000564 13 1 -0.000035919 0.000129663 -0.000164455 14 1 -0.000035576 0.000129188 0.000163955 15 6 0.000009328 -0.000301428 -0.000000658 16 1 0.000037705 0.000128847 0.000163901 17 1 0.000037513 0.000128602 -0.000163489 18 8 -0.000000366 0.000003757 0.000303318 19 8 -0.000000826 0.000003965 -0.000303272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629776 RMS 0.000211694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495298 RMS 0.000099580 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.44D-05 DEPred=-1.19D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.4270D+00 4.5027D-02 Trust test= 1.21D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05446 0.05684 0.06853 0.08037 0.08418 Eigenvalues --- 0.09071 0.09598 0.09900 0.11624 0.12372 Eigenvalues --- 0.12392 0.14279 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21738 0.22000 0.22746 0.24108 Eigenvalues --- 0.24664 0.28533 0.33463 0.33654 0.33804 Eigenvalues --- 0.33853 0.35315 0.35560 0.37230 0.37230 Eigenvalues --- 0.37230 0.38823 0.39757 0.41839 0.41936 Eigenvalues --- 0.44664 0.47201 0.47663 0.57357 0.60066 Eigenvalues --- 1.11893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.19178425D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28163 -0.29506 0.01343 Iteration 1 RMS(Cart)= 0.00062194 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68369 -0.00021 -0.00038 -0.00039 -0.00077 2.68291 R2 2.63096 0.00040 0.00019 0.00102 0.00121 2.63217 R3 2.81646 -0.00002 0.00014 0.00009 0.00023 2.81669 R4 2.63096 0.00040 0.00019 0.00102 0.00121 2.63217 R5 2.81644 -0.00002 0.00014 0.00010 0.00023 2.81667 R6 2.65172 -0.00016 -0.00084 -0.00008 -0.00092 2.65080 R7 2.05665 0.00006 0.00017 0.00019 0.00036 2.05701 R8 2.63546 0.00050 0.00016 0.00143 0.00159 2.63705 R9 2.05873 0.00000 -0.00003 0.00012 0.00009 2.05882 R10 2.65172 -0.00016 -0.00084 -0.00008 -0.00092 2.65080 R11 2.05873 0.00000 -0.00003 0.00012 0.00009 2.05881 R12 2.05665 0.00006 0.00017 0.00019 0.00036 2.05701 R13 3.36316 -0.00008 0.00039 -0.00026 0.00013 3.36328 R14 3.36291 -0.00004 0.00041 -0.00021 0.00019 3.36310 R15 2.73383 -0.00026 0.00008 -0.00053 -0.00044 2.73339 R16 2.73383 -0.00026 0.00008 -0.00053 -0.00044 2.73339 R17 2.09717 0.00009 0.00016 0.00022 0.00039 2.09756 R18 2.09717 0.00009 0.00016 0.00022 0.00038 2.09756 R19 2.09720 0.00009 0.00016 0.00022 0.00038 2.09758 R20 2.09720 0.00009 0.00016 0.00022 0.00038 2.09758 A1 2.09654 0.00003 -0.00012 0.00011 -0.00001 2.09653 A2 2.01437 -0.00002 0.00028 -0.00009 0.00018 2.01455 A3 2.17228 -0.00001 -0.00016 -0.00002 -0.00018 2.17210 A4 2.09653 0.00003 -0.00012 0.00011 0.00000 2.09652 A5 2.01437 -0.00001 0.00028 -0.00009 0.00018 2.01456 A6 2.17229 -0.00001 -0.00016 -0.00002 -0.00018 2.17211 A7 2.08414 -0.00002 0.00013 -0.00007 0.00006 2.08420 A8 2.10283 -0.00007 -0.00065 -0.00047 -0.00112 2.10171 A9 2.09621 0.00008 0.00052 0.00053 0.00106 2.09727 A10 2.10252 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08492 0.00008 0.00052 0.00050 0.00103 2.08595 A12 2.09575 -0.00007 -0.00051 -0.00046 -0.00097 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09575 -0.00007 -0.00051 -0.00046 -0.00097 2.09478 A15 2.08492 0.00008 0.00052 0.00050 0.00102 2.08595 A16 2.08413 -0.00002 0.00013 -0.00007 0.00006 2.08419 A17 2.10284 -0.00007 -0.00065 -0.00047 -0.00112 2.10172 A18 2.09621 0.00008 0.00052 0.00054 0.00106 2.09727 A19 1.72176 -0.00009 0.00024 -0.00019 0.00005 1.72181 A20 1.90823 0.00006 0.00020 0.00031 0.00051 1.90873 A21 1.90822 0.00006 0.00020 0.00031 0.00051 1.90873 A22 1.90825 0.00006 0.00020 0.00030 0.00050 1.90875 A23 1.90826 0.00006 0.00020 0.00030 0.00050 1.90876 A24 2.07596 -0.00013 -0.00084 -0.00090 -0.00173 2.07422 A25 1.83711 0.00006 -0.00040 0.00019 -0.00020 1.83691 A26 1.94905 -0.00011 0.00017 -0.00093 -0.00076 1.94830 A27 1.94904 -0.00011 0.00017 -0.00092 -0.00075 1.94829 A28 1.95899 0.00003 -0.00042 0.00030 -0.00012 1.95887 A29 1.95898 0.00003 -0.00042 0.00030 -0.00012 1.95887 A30 1.81416 0.00009 0.00089 0.00100 0.00189 1.81606 A31 1.83717 0.00006 -0.00040 0.00018 -0.00022 1.83695 A32 1.94901 -0.00010 0.00017 -0.00092 -0.00074 1.94826 A33 1.94900 -0.00010 0.00018 -0.00091 -0.00074 1.94826 A34 1.95904 0.00003 -0.00042 0.00029 -0.00013 1.95891 A35 1.95903 0.00003 -0.00042 0.00029 -0.00013 1.95890 A36 1.81410 0.00009 0.00090 0.00101 0.00191 1.81601 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.13016 0.00001 -0.00068 -0.00005 -0.00073 2.12943 D11 -2.13017 -0.00001 0.00067 0.00005 0.00072 -2.12945 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01144 0.00001 -0.00067 -0.00005 -0.00072 -1.01216 D14 1.01142 -0.00001 0.00067 0.00005 0.00072 1.01214 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.13014 0.00001 -0.00067 -0.00004 -0.00071 2.12943 D21 -2.13006 -0.00001 0.00066 0.00003 0.00070 -2.12936 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.01146 0.00001 -0.00067 -0.00004 -0.00071 -1.01217 D24 1.01153 -0.00001 0.00067 0.00003 0.00070 1.01223 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D38 -2.12369 0.00007 0.00029 0.00084 0.00113 -2.12257 D39 2.12361 -0.00007 -0.00029 -0.00083 -0.00112 2.12249 D40 1.99134 0.00004 0.00039 0.00035 0.00074 1.99208 D41 -0.13233 0.00011 0.00068 0.00118 0.00187 -0.13046 D42 -2.16821 -0.00003 0.00011 -0.00048 -0.00038 -2.16859 D43 -1.99140 -0.00004 -0.00039 -0.00035 -0.00074 -1.99214 D44 2.16812 0.00003 -0.00010 0.00049 0.00039 2.16851 D45 0.13223 -0.00011 -0.00068 -0.00118 -0.00186 0.13037 D46 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D47 -2.12364 0.00007 0.00029 0.00084 0.00113 -2.12251 D48 2.12367 -0.00007 -0.00029 -0.00083 -0.00112 2.12255 D49 -1.99132 -0.00004 -0.00040 -0.00035 -0.00075 -1.99207 D50 2.16820 0.00003 -0.00011 0.00048 0.00038 2.16858 D51 0.13233 -0.00012 -0.00068 -0.00118 -0.00187 0.13046 D52 1.99137 0.00004 0.00040 0.00035 0.00075 1.99212 D53 -0.13230 0.00012 0.00069 0.00119 0.00188 -0.13042 D54 -2.16817 -0.00003 0.00011 -0.00048 -0.00037 -2.16854 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-2.701179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162423 -2.457511 -0.000015 2 6 0 -0.742686 -2.457563 -0.000055 3 6 0 -0.043636 -1.252798 0.000062 4 6 0 -0.754743 -0.043662 0.000222 5 6 0 -2.150212 -0.043615 0.000264 6 6 0 -2.861399 -1.252705 0.000145 7 1 0 1.044873 -1.247186 0.000029 8 1 0 -0.209611 0.899627 0.000313 9 1 0 -2.695282 0.899710 0.000390 10 1 0 -3.949907 -1.247020 0.000178 11 16 0 -1.452705 -4.963631 -0.000358 12 6 0 -0.102800 -3.803738 -0.000222 13 1 0 0.566753 -3.938373 -0.875222 14 1 0 0.566746 -3.938580 0.874754 15 6 0 -2.802407 -3.803652 -0.000159 16 1 0 -3.471972 -3.938405 0.874829 17 1 0 -3.472034 -3.938182 -0.875135 18 8 0 -1.452759 -5.699271 -1.245766 19 8 0 -1.452691 -5.699630 1.244838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 C 2.460563 1.490517 2.551626 3.816177 4.281404 13 H 3.226040 2.161792 2.889811 4.204941 4.828821 14 H 3.226011 2.161785 2.889822 4.204940 4.828803 15 C 1.490528 2.460570 3.757350 4.281408 3.816181 16 H 2.161785 3.226037 4.441980 4.828799 4.204914 17 H 2.161782 3.226040 4.441978 4.828790 4.204901 18 O 3.544647 3.544667 4.827922 5.833149 5.833136 19 O 3.544674 3.544695 4.827962 5.833196 5.833182 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 C 3.757344 2.802340 4.704578 5.370603 4.619204 13 H 4.441993 2.870043 4.977504 5.900390 5.330096 14 H 4.441963 2.870078 4.977511 5.900371 5.330059 15 C 2.551629 4.619208 5.370608 4.704582 2.802343 16 H 2.889785 5.330087 5.900367 4.977474 2.870016 17 H 2.889771 5.330086 5.900357 4.977458 2.869999 18 O 4.827888 5.254639 6.829611 6.829591 5.254585 19 O 4.827925 5.254677 6.829662 6.829639 5.254618 11 12 13 14 15 11 S 0.000000 12 C 1.779773 0.000000 13 H 2.427910 1.109979 0.000000 14 H 2.427907 1.109980 1.749976 0.000000 15 C 1.779676 2.699607 3.483550 3.483514 0.000000 16 H 2.427855 3.483556 4.401587 4.038718 1.109990 17 H 2.427853 3.483573 4.038786 4.401574 1.109992 18 O 1.446446 2.639472 2.704901 3.416875 2.639405 19 O 1.446447 2.639467 3.416845 2.704882 2.639410 16 17 18 19 16 H 0.000000 17 H 1.749964 0.000000 18 O 3.416840 2.704861 0.000000 19 O 2.704869 3.416830 2.490604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000227 12 6 0 -0.647432 1.349835 0.000090 13 1 0 -0.782035 2.019394 0.875090 14 1 0 -0.782242 2.019387 -0.874886 15 6 0 -0.647477 -1.349772 0.000028 16 1 0 -0.782262 -2.019330 -0.874960 17 1 0 -0.782039 -2.019392 0.875004 18 8 0 -2.543030 -0.000032 1.245635 19 8 0 -2.543389 0.000036 -1.244969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 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 340.9422788807 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101644394055 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9970 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 0.000232355 -0.000100663 0.000000052 2 6 -0.000232380 -0.000098043 -0.000000044 3 6 0.000037045 0.000202282 0.000000047 4 6 0.000148052 -0.000127900 -0.000000036 5 6 -0.000148155 -0.000128070 0.000000051 6 6 -0.000036637 0.000203020 -0.000000012 7 1 -0.000044354 -0.000000688 0.000000029 8 1 -0.000034939 -0.000025500 -0.000000007 9 1 0.000034953 -0.000025457 -0.000000026 10 1 0.000044308 -0.000000827 -0.000000012 11 16 0.000028806 0.000029143 -0.000000005 12 6 -0.000107718 -0.000195373 0.000000485 13 1 -0.000039138 0.000089301 -0.000000231 14 1 -0.000038924 0.000088988 -0.000000225 15 6 0.000076554 -0.000169820 -0.000000479 16 1 0.000040481 0.000088849 -0.000000376 17 1 0.000040411 0.000088711 0.000000711 18 8 -0.000000166 0.000040966 -0.000012908 19 8 -0.000000554 0.000041082 0.000012986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232380 RMS 0.000086320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245487 RMS 0.000046764 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.26D-06 DEPred=-2.70D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-03 DXNew= 1.4270D+00 2.2754D-02 Trust test= 1.21D+00 RLast= 7.58D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05082 0.05688 0.06857 0.07394 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12754 0.13624 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21692 0.22000 0.22816 0.24110 Eigenvalues --- 0.24665 0.27813 0.33654 0.33705 0.33804 Eigenvalues --- 0.33953 0.34836 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39089 0.39757 0.40850 0.41936 Eigenvalues --- 0.45827 0.47663 0.49363 0.55166 0.63359 Eigenvalues --- 1.11884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.68925200D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24785 -0.19018 -0.11587 0.05819 Iteration 1 RMS(Cart)= 0.00033803 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 -0.00021 -0.00059 -0.00081 2.68211 R2 2.63217 0.00007 0.00020 0.00018 0.00038 2.63255 R3 2.81669 -0.00008 -0.00003 0.00003 -0.00001 2.81668 R4 2.63217 0.00007 0.00020 0.00018 0.00038 2.63255 R5 2.81667 -0.00008 -0.00003 0.00003 0.00000 2.81667 R6 2.65080 -0.00017 -0.00036 -0.00027 -0.00062 2.65017 R7 2.05701 -0.00004 0.00005 -0.00013 -0.00008 2.05693 R8 2.63705 0.00004 0.00014 0.00028 0.00042 2.63748 R9 2.05882 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65080 -0.00017 -0.00036 -0.00027 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05701 -0.00004 0.00005 -0.00013 -0.00008 2.05693 R13 3.36328 -0.00013 -0.00023 -0.00004 -0.00028 3.36301 R14 3.36310 -0.00009 -0.00022 -0.00001 -0.00023 3.36287 R15 2.73339 -0.00001 -0.00027 0.00029 0.00002 2.73341 R16 2.73339 -0.00001 -0.00027 0.00029 0.00002 2.73341 R17 2.09756 -0.00003 0.00019 -0.00016 0.00004 2.09759 R18 2.09756 -0.00003 0.00019 -0.00016 0.00004 2.09759 R19 2.09758 -0.00004 0.00019 -0.00016 0.00003 2.09761 R20 2.09758 -0.00004 0.00019 -0.00016 0.00003 2.09761 A1 2.09653 0.00002 0.00001 0.00007 0.00008 2.09662 A2 2.01455 -0.00001 -0.00005 0.00002 -0.00003 2.01452 A3 2.17210 -0.00001 0.00003 -0.00009 -0.00005 2.17205 A4 2.09652 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01456 0.00000 -0.00005 0.00002 -0.00003 2.01453 A6 2.17211 -0.00002 0.00003 -0.00009 -0.00006 2.17205 A7 2.08420 -0.00003 -0.00008 -0.00005 -0.00012 2.08407 A8 2.10171 0.00001 -0.00008 -0.00011 -0.00019 2.10152 A9 2.09727 0.00002 0.00016 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00014 0.00019 0.00033 2.08627 A12 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A13 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A14 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A15 2.08595 0.00001 0.00014 0.00019 0.00033 2.08627 A16 2.08419 -0.00003 -0.00008 -0.00005 -0.00012 2.08407 A17 2.10172 0.00001 -0.00009 -0.00011 -0.00019 2.10153 A18 2.09727 0.00002 0.00016 0.00015 0.00032 2.09759 A19 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A20 1.90873 0.00001 0.00017 -0.00007 0.00010 1.90884 A21 1.90873 0.00001 0.00017 -0.00007 0.00010 1.90883 A22 1.90875 0.00001 0.00017 -0.00007 0.00010 1.90885 A23 1.90876 0.00001 0.00017 -0.00007 0.00010 1.90885 A24 2.07422 0.00002 -0.00053 0.00038 -0.00015 2.07407 A25 1.83691 0.00005 0.00008 0.00009 0.00017 1.83707 A26 1.94830 -0.00007 -0.00050 -0.00025 -0.00075 1.94754 A27 1.94829 -0.00007 -0.00050 -0.00025 -0.00075 1.94754 A28 1.95887 0.00003 0.00026 0.00008 0.00034 1.95921 A29 1.95887 0.00003 0.00026 0.00008 0.00034 1.95921 A30 1.81606 0.00003 0.00037 0.00023 0.00061 1.81667 A31 1.83695 0.00004 0.00008 0.00008 0.00016 1.83710 A32 1.94826 -0.00006 -0.00050 -0.00025 -0.00074 1.94752 A33 1.94826 -0.00006 -0.00050 -0.00025 -0.00074 1.94751 A34 1.95891 0.00003 0.00026 0.00008 0.00033 1.95924 A35 1.95890 0.00003 0.00026 0.00008 0.00033 1.95923 A36 1.81601 0.00003 0.00038 0.00024 0.00062 1.81664 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.12943 0.00002 0.00007 0.00000 0.00008 2.12951 D11 -2.12945 -0.00002 -0.00007 -0.00001 -0.00008 -2.12953 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01216 0.00002 0.00007 0.00000 0.00008 -1.01208 D14 1.01214 -0.00002 -0.00007 -0.00001 -0.00008 1.01205 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.12943 0.00003 0.00008 0.00001 0.00009 2.12952 D21 -2.12936 -0.00003 -0.00008 -0.00002 -0.00010 -2.12946 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.01217 0.00003 0.00008 0.00001 0.00009 -1.01208 D24 1.01223 -0.00003 -0.00008 -0.00002 -0.00010 1.01213 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D38 -2.12257 0.00003 0.00041 0.00021 0.00062 -2.12195 D39 2.12249 -0.00003 -0.00041 -0.00020 -0.00061 2.12188 D40 1.99208 -0.00002 0.00021 -0.00019 0.00002 1.99210 D41 -0.13046 0.00001 0.00063 0.00001 0.00064 -0.12982 D42 -2.16859 -0.00006 -0.00020 -0.00039 -0.00059 -2.16918 D43 -1.99214 0.00002 -0.00021 0.00020 -0.00002 -1.99216 D44 2.16851 0.00006 0.00020 0.00040 0.00060 2.16910 D45 0.13037 -0.00001 -0.00062 -0.00001 -0.00063 0.12974 D46 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D47 -2.12251 0.00004 0.00041 0.00021 0.00062 -2.12189 D48 2.12255 -0.00004 -0.00041 -0.00020 -0.00062 2.12194 D49 -1.99207 0.00002 -0.00022 0.00019 -0.00002 -1.99210 D50 2.16858 0.00006 0.00020 0.00040 0.00059 2.16917 D51 0.13046 -0.00001 -0.00063 -0.00001 -0.00064 0.12982 D52 1.99212 -0.00002 0.00022 -0.00019 0.00003 1.99214 D53 -0.13042 0.00001 0.00063 0.00002 0.00064 -0.12978 D54 -2.16854 -0.00006 -0.00020 -0.00039 -0.00059 -2.16913 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.492188D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.7798 -DE/DX = -0.0001 ! ! R14 R(11,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(11,18) 1.4464 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4464 -DE/DX = 0.0 ! ! R17 R(12,13) 1.11 -DE/DX = 0.0 ! ! R18 R(12,14) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.11 -DE/DX = 0.0 ! ! R20 R(15,17) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,15) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,15) 124.4521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,12) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,12) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,15) 98.6526 -DE/DX = -0.0001 ! ! A20 A(12,11,18) 109.3624 -DE/DX = 0.0 ! ! A21 A(12,11,19) 109.3621 -DE/DX = 0.0 ! ! A22 A(15,11,18) 109.3634 -DE/DX = 0.0 ! ! A23 A(15,11,19) 109.3637 -DE/DX = 0.0 ! ! A24 A(18,11,19) 118.8443 -DE/DX = 0.0 ! ! A25 A(2,12,11) 105.2471 -DE/DX = 0.0 ! ! A26 A(2,12,13) 111.6292 -DE/DX = -0.0001 ! ! A27 A(2,12,14) 111.6285 -DE/DX = -0.0001 ! ! A28 A(11,12,13) 112.2352 -DE/DX = 0.0 ! ! A29 A(11,12,14) 112.2348 -DE/DX = 0.0 ! ! A30 A(13,12,14) 104.0523 -DE/DX = 0.0 ! ! A31 A(1,15,11) 105.2494 -DE/DX = 0.0 ! ! A32 A(1,15,16) 111.6272 -DE/DX = -0.0001 ! ! A33 A(1,15,17) 111.6268 -DE/DX = -0.0001 ! ! A34 A(11,15,16) 112.237 -DE/DX = 0.0 ! ! A35 A(11,15,17) 112.2368 -DE/DX = 0.0 ! ! A36 A(16,15,17) 104.0499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.9996 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9999 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(15,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,15,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -122.0085 -DE/DX = 0.0 ! ! D12 D(6,1,15,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,15,16) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9999 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D18 D(12,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) -122.0034 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -179.9986 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) 57.9964 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(15,11,12,2) -0.0017 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.6141 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 121.6096 -DE/DX = 0.0 ! ! D40 D(18,11,12,2) 114.1378 -DE/DX = 0.0 ! ! D41 D(18,11,12,13) -7.4746 -DE/DX = 0.0 ! ! D42 D(18,11,12,14) -124.2509 -DE/DX = -0.0001 ! ! D43 D(19,11,12,2) -114.1414 -DE/DX = 0.0 ! ! D44 D(19,11,12,13) 124.2462 -DE/DX = 0.0001 ! ! D45 D(19,11,12,14) 7.4699 -DE/DX = 0.0 ! ! D46 D(12,11,15,1) 0.0014 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -121.611 -DE/DX = 0.0 ! ! D48 D(12,11,15,17) 121.6133 -DE/DX = 0.0 ! ! D49 D(18,11,15,1) -114.1373 -DE/DX = 0.0 ! ! D50 D(18,11,15,16) 124.2503 -DE/DX = 0.0001 ! ! D51 D(18,11,15,17) 7.4746 -DE/DX = 0.0 ! ! D52 D(19,11,15,1) 114.1399 -DE/DX = 0.0 ! ! D53 D(19,11,15,16) -7.4726 -DE/DX = 0.0 ! ! D54 D(19,11,15,17) -124.2482 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162423 -2.457511 -0.000015 2 6 0 -0.742686 -2.457563 -0.000055 3 6 0 -0.043636 -1.252798 0.000062 4 6 0 -0.754743 -0.043662 0.000222 5 6 0 -2.150212 -0.043615 0.000264 6 6 0 -2.861399 -1.252705 0.000145 7 1 0 1.044873 -1.247186 0.000029 8 1 0 -0.209611 0.899627 0.000313 9 1 0 -2.695282 0.899710 0.000390 10 1 0 -3.949907 -1.247020 0.000178 11 16 0 -1.452705 -4.963631 -0.000358 12 6 0 -0.102800 -3.803738 -0.000222 13 1 0 0.566753 -3.938373 -0.875222 14 1 0 0.566746 -3.938580 0.874754 15 6 0 -2.802407 -3.803652 -0.000159 16 1 0 -3.471972 -3.938405 0.874829 17 1 0 -3.472034 -3.938182 -0.875135 18 8 0 -1.452759 -5.699271 -1.245766 19 8 0 -1.452691 -5.699630 1.244838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 C 2.460563 1.490517 2.551626 3.816177 4.281404 13 H 3.226040 2.161792 2.889811 4.204941 4.828821 14 H 3.226011 2.161785 2.889822 4.204940 4.828803 15 C 1.490528 2.460570 3.757350 4.281408 3.816181 16 H 2.161785 3.226037 4.441980 4.828799 4.204914 17 H 2.161782 3.226040 4.441978 4.828790 4.204901 18 O 3.544647 3.544667 4.827922 5.833149 5.833136 19 O 3.544674 3.544695 4.827962 5.833196 5.833182 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 C 3.757344 2.802340 4.704578 5.370603 4.619204 13 H 4.441993 2.870043 4.977504 5.900390 5.330096 14 H 4.441963 2.870078 4.977511 5.900371 5.330059 15 C 2.551629 4.619208 5.370608 4.704582 2.802343 16 H 2.889785 5.330087 5.900367 4.977474 2.870016 17 H 2.889771 5.330086 5.900357 4.977458 2.869999 18 O 4.827888 5.254639 6.829611 6.829591 5.254585 19 O 4.827925 5.254677 6.829662 6.829639 5.254618 11 12 13 14 15 11 S 0.000000 12 C 1.779773 0.000000 13 H 2.427910 1.109979 0.000000 14 H 2.427907 1.109980 1.749976 0.000000 15 C 1.779676 2.699607 3.483550 3.483514 0.000000 16 H 2.427855 3.483556 4.401587 4.038718 1.109990 17 H 2.427853 3.483573 4.038786 4.401574 1.109992 18 O 1.446446 2.639472 2.704901 3.416875 2.639405 19 O 1.446447 2.639467 3.416845 2.704882 2.639410 16 17 18 19 16 H 0.000000 17 H 1.749964 0.000000 18 O 3.416840 2.704861 0.000000 19 O 2.704869 3.416830 2.490604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000227 12 6 0 -0.647432 1.349835 0.000090 13 1 0 -0.782035 2.019394 0.875090 14 1 0 -0.782242 2.019387 -0.874886 15 6 0 -0.647477 -1.349772 0.000028 16 1 0 -0.782262 -2.019330 -0.874960 17 1 0 -0.782039 -2.019392 0.875004 18 8 0 -2.543030 -0.000032 1.245635 19 8 0 -2.543389 0.000036 -1.244969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 ********************************************************************** 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137198 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169737 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842470 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555938 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.796968 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772903 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772902 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.796997 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772888 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924136 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924137 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137198 5 C -0.137203 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 C -0.796968 13 H 0.227097 14 H 0.227098 15 C -0.796997 16 H 0.227112 17 H 0.227112 18 O -0.924136 19 O -0.924137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013953 5 C 0.013948 6 C -0.012207 11 S 2.444062 12 C -0.342773 15 C -0.342773 18 O -0.924136 19 O -0.924137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422788807D+02 E-N=-6.097284113323D+02 KE=-3.445555284826D+01 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|15-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1624230915,-2.4575114035,-0.0000153937|C,-0.74 26864278,-2.4575628311,-0.000055381|C,-0.0436356722,-1.2527983567,0.00 00615244|C,-0.7547428229,-0.0436617377,0.0002215901|C,-2.1502121772,-0 .0436150483,0.000263684|C,-2.8613991586,-1.2527052245,0.0001448894|H,1 .0448733628,-1.2471863401,0.0000292345|H,-0.2096110714,0.8996271989,0. 0003134489|H,-2.69528169,0.8997095238,0.0003895931|H,-3.9499073135,-1. 2470197182,0.0001775105|S,-1.45270485,-4.9636308439,-0.0003580983|C,-0 .1028002825,-3.803738156,-0.0002216206|H,0.5667525326,-3.9383729632,-0 .875221593|H,0.5667457021,-3.9385795513,0.8747539339|C,-2.8024074395,- 3.80365214,-0.0001591131|H,-3.4719719228,-3.9384050756,0.8748287307|H, -3.4720336378,-3.9381824339,-0.8751354204|O,-1.4527586238,-5.699270637 6,-1.2457662489|O,-1.4526910062,-5.6996301312,1.2448378495||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.1016444|RMSD=4.857e-009|RMSF=8.632e-005 |Dipole=-0.0000726,2.1952745,0.0002957|PG=C01 [X(C8H8O2S1)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:15:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1624230915,-2.4575114035,-0.0000153937 C,0,-0.7426864278,-2.4575628311,-0.000055381 C,0,-0.0436356722,-1.2527983567,0.0000615244 C,0,-0.7547428229,-0.0436617377,0.0002215901 C,0,-2.1502121772,-0.0436150483,0.000263684 C,0,-2.8613991586,-1.2527052245,0.0001448894 H,0,1.0448733628,-1.2471863401,0.0000292345 H,0,-0.2096110714,0.8996271989,0.0003134489 H,0,-2.69528169,0.8997095238,0.0003895931 H,0,-3.9499073135,-1.2470197182,0.0001775105 S,0,-1.45270485,-4.9636308439,-0.0003580983 C,0,-0.1028002825,-3.803738156,-0.0002216206 H,0,0.5667525326,-3.9383729632,-0.875221593 H,0,0.5667457021,-3.9385795513,0.8747539339 C,0,-2.8024074395,-3.80365214,-0.0001591131 H,0,-3.4719719228,-3.9384050756,0.8748287307 H,0,-3.4720336378,-3.9381824339,-0.8751354204 O,0,-1.4527586238,-5.6992706376,-1.2457662489 O,0,-1.4526910062,-5.6996301312,1.2448378495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.7798 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4464 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.11 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.11 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1225 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 115.4253 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 124.4521 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1219 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.4255 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 124.4526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4158 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4194 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4622 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4621 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4155 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4197 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 98.6526 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 109.3624 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 109.3621 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 109.3634 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 109.3637 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 118.8443 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 105.2471 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 111.6292 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 111.6285 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 112.2352 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 112.2348 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 104.0523 calculate D2E/DX2 analytically ! ! A31 A(1,15,11) 105.2494 calculate D2E/DX2 analytically ! ! A32 A(1,15,16) 111.6272 calculate D2E/DX2 analytically ! ! A33 A(1,15,17) 111.6268 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 112.237 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 112.2368 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 104.0499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,11) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 122.0076 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -122.0085 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,11) 179.9991 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,16) -57.9926 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) 57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 0.0016 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,13) 122.0073 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,14) -122.0034 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -179.9986 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -57.9929 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) 57.9964 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,2) -0.0017 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -121.6141 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 121.6096 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,2) 114.1378 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,13) -7.4746 calculate D2E/DX2 analytically ! ! D42 D(18,11,12,14) -124.2509 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,2) -114.1414 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,13) 124.2462 calculate D2E/DX2 analytically ! ! D45 D(19,11,12,14) 7.4699 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,1) 0.0014 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,16) -121.611 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,17) 121.6133 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,1) -114.1373 calculate D2E/DX2 analytically ! ! D50 D(18,11,15,16) 124.2503 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,17) 7.4746 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,1) 114.1399 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) -7.4726 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -124.2482 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162423 -2.457511 -0.000015 2 6 0 -0.742686 -2.457563 -0.000055 3 6 0 -0.043636 -1.252798 0.000062 4 6 0 -0.754743 -0.043662 0.000222 5 6 0 -2.150212 -0.043615 0.000264 6 6 0 -2.861399 -1.252705 0.000145 7 1 0 1.044873 -1.247186 0.000029 8 1 0 -0.209611 0.899627 0.000313 9 1 0 -2.695282 0.899710 0.000390 10 1 0 -3.949907 -1.247020 0.000178 11 16 0 -1.452705 -4.963631 -0.000358 12 6 0 -0.102800 -3.803738 -0.000222 13 1 0 0.566753 -3.938373 -0.875222 14 1 0 0.566746 -3.938580 0.874754 15 6 0 -2.802407 -3.803652 -0.000159 16 1 0 -3.471972 -3.938405 0.874829 17 1 0 -3.472034 -3.938182 -0.875135 18 8 0 -1.452759 -5.699271 -1.245766 19 8 0 -1.452691 -5.699630 1.244838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 C 2.460563 1.490517 2.551626 3.816177 4.281404 13 H 3.226040 2.161792 2.889811 4.204941 4.828821 14 H 3.226011 2.161785 2.889822 4.204940 4.828803 15 C 1.490528 2.460570 3.757350 4.281408 3.816181 16 H 2.161785 3.226037 4.441980 4.828799 4.204914 17 H 2.161782 3.226040 4.441978 4.828790 4.204901 18 O 3.544647 3.544667 4.827922 5.833149 5.833136 19 O 3.544674 3.544695 4.827962 5.833196 5.833182 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 C 3.757344 2.802340 4.704578 5.370603 4.619204 13 H 4.441993 2.870043 4.977504 5.900390 5.330096 14 H 4.441963 2.870078 4.977511 5.900371 5.330059 15 C 2.551629 4.619208 5.370608 4.704582 2.802343 16 H 2.889785 5.330087 5.900367 4.977474 2.870016 17 H 2.889771 5.330086 5.900357 4.977458 2.869999 18 O 4.827888 5.254639 6.829611 6.829591 5.254585 19 O 4.827925 5.254677 6.829662 6.829639 5.254618 11 12 13 14 15 11 S 0.000000 12 C 1.779773 0.000000 13 H 2.427910 1.109979 0.000000 14 H 2.427907 1.109980 1.749976 0.000000 15 C 1.779676 2.699607 3.483550 3.483514 0.000000 16 H 2.427855 3.483556 4.401587 4.038718 1.109990 17 H 2.427853 3.483573 4.038786 4.401574 1.109992 18 O 1.446446 2.639472 2.704901 3.416875 2.639405 19 O 1.446447 2.639467 3.416845 2.704882 2.639410 16 17 18 19 16 H 0.000000 17 H 1.749964 0.000000 18 O 3.416840 2.704861 0.000000 19 O 2.704869 3.416830 2.490604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000227 12 6 0 -0.647432 1.349835 0.000090 13 1 0 -0.782035 2.019394 0.875090 14 1 0 -0.782242 2.019387 -0.874886 15 6 0 -0.647477 -1.349772 0.000028 16 1 0 -0.782262 -2.019330 -0.874960 17 1 0 -0.782039 -2.019392 0.875004 18 8 0 -2.543030 -0.000032 1.245635 19 8 0 -2.543389 0.000036 -1.244969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 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 340.9422788807 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644394057 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9970 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=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169737 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842470 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555938 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.796968 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772903 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772902 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.796997 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772888 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924136 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924137 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137197 5 C -0.137203 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 C -0.796968 13 H 0.227097 14 H 0.227098 15 C -0.796997 16 H 0.227112 17 H 0.227112 18 O -0.924136 19 O -0.924137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013953 5 C 0.013948 6 C -0.012207 11 S 2.444062 12 C -0.342773 15 C -0.342773 18 O -0.924136 19 O -0.924137 APT charges: 1 1 C 0.135290 2 C 0.135291 3 C -0.190285 4 C -0.187294 5 C -0.187323 6 C -0.190269 7 H 0.187801 8 H 0.190332 9 H 0.190332 10 H 0.187798 11 S 3.461199 12 C -1.152339 13 H 0.271793 14 H 0.271791 15 C -1.152418 16 H 0.271811 17 H 0.271814 18 O -1.257620 19 O -1.257620 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135290 2 C 0.135291 3 C -0.002484 4 C 0.003037 5 C 0.003009 6 C -0.002471 11 S 3.461199 12 C -0.608755 15 C -0.608793 18 O -1.257620 19 O -1.257620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422788807D+02 E-N=-6.097284113465D+02 KE=-3.445555284412D+01 Exact polarizability: 112.898 0.001 89.477 -0.008 0.001 42.425 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.950 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 --- -0.1363 -0.0330 -0.0094 3.3219 5.2102 7.3590 Low frequencies --- 51.9277 127.9530 230.9007 Diagonal vibrational polarizability: 47.8056664 41.0332175 107.7405125 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 -- 51.9273 127.9529 230.9007 Red. masses -- 5.0514 3.8516 3.5095 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7781 0.0000 12.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 13 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 16 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 18 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4706 298.7524 299.3547 Red. masses -- 3.2575 10.8254 5.8793 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0918 20.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 11 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 13 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 16 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 17 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 325.0211 403.9759 450.0447 Red. masses -- 2.6801 2.5566 6.7341 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9624 14.1946 151.1653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 13 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 16 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 18 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.2878 495.9033 535.1540 Red. masses -- 2.3522 12.6061 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6604 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 0.13 -0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 0.13 0.16 0.00 -0.18 0.10 0.00 7 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 13 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.28 -0.12 -0.01 15 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 16 1 0.10 0.13 -0.13 -0.09 0.15 -0.02 -0.28 -0.12 0.01 17 1 -0.10 -0.13 -0.13 -0.09 0.15 0.02 -0.28 -0.12 -0.01 18 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9221 638.1509 796.7942 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0121 0.0000 43.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 13 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 16 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 17 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 18 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.5936 824.5928 849.8825 Red. masses -- 4.5387 5.8586 6.3811 Frc consts -- 1.7012 2.3470 2.7156 IR Inten -- 38.4715 12.0174 198.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 -0.05 0.00 0.00 0.02 0.00 2 6 0.01 0.01 0.00 -0.09 -0.05 0.00 0.00 0.02 0.00 3 6 0.03 0.06 0.00 0.05 -0.24 0.00 0.05 0.01 0.00 4 6 -0.03 0.01 0.00 0.28 0.17 0.00 0.08 0.01 0.00 5 6 -0.03 -0.01 0.00 -0.28 0.17 0.00 -0.08 0.01 0.00 6 6 0.03 -0.06 0.00 -0.05 -0.24 0.00 -0.05 0.01 0.00 7 1 0.03 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 0.01 -0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 0.01 0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 0.04 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 6 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 13 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 14 1 0.26 0.32 0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 15 6 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 16 1 0.26 -0.32 0.02 0.20 0.13 -0.02 0.25 -0.27 0.03 17 1 0.26 -0.32 -0.02 0.20 0.13 0.02 0.25 -0.27 -0.03 18 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 874.7809 884.6643 900.2482 Red. masses -- 1.4871 2.9423 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6365 61.7219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 13 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 16 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 17 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.3841 956.6068 983.7624 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9399 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 18 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5177 1035.9777 1052.3135 Red. masses -- 15.6358 1.2138 1.1911 Frc consts -- 9.7453 0.7675 0.7771 IR Inten -- 439.1195 93.2086 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 13 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 14 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 15 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 16 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 17 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.5500 1136.7667 1146.3814 Red. masses -- 3.4622 1.4848 1.5252 Frc consts -- 2.3641 1.1305 1.1809 IR Inten -- 76.2655 15.7656 7.7153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 7 1 -0.48 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.32 0.00 0.11 -0.39 0.00 -0.27 0.48 0.00 9 1 0.23 0.32 0.00 0.11 0.39 0.00 0.27 0.48 0.00 10 1 -0.48 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 13 1 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 1 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 15 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 16 1 -0.01 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 1 -0.01 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.6521 1204.2337 1209.0642 Red. masses -- 6.3948 1.1298 1.1618 Frc consts -- 5.2965 0.9654 1.0007 IR Inten -- 627.6791 131.5214 29.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 13 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 16 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 17 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1681 1232.5570 1246.1484 Red. masses -- 1.1983 1.2306 1.3670 Frc consts -- 1.0494 1.1015 1.2508 IR Inten -- 55.0091 116.4788 296.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 1 0.05 0.00 0.00 0.31 0.02 0.00 0.04 -0.04 0.00 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 9 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 10 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.04 0.04 0.00 11 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 12 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 13 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.40 0.09 -0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.40 0.09 0.15 15 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 16 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 -0.40 -0.09 0.15 17 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.40 -0.09 -0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1579 1288.7223 1374.6567 Red. masses -- 1.9369 1.5780 3.9627 Frc consts -- 1.8007 1.5441 4.4119 IR Inten -- 51.8670 0.2392 57.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 3 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 4 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.49 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.49 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 13 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 15 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 16 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1497.7926 1518.6116 1642.2057 Red. masses -- 5.1409 5.6012 10.3244 Frc consts -- 6.7950 7.6107 16.4048 IR Inten -- 6.1583 78.3548 0.8581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 13 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 16 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.4294 2657.5048 2658.8073 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4326 4.5107 4.5205 IR Inten -- 2.6815 0.0395 326.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 13 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 15 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 16 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.37 17 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.37 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.9423 2745.2904 2746.9784 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6767 4.7529 IR Inten -- 265.5076 24.1887 4.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 13 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 14 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 15 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 16 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 17 1 0.06 0.29 -0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.5858 2758.0230 2767.3015 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3852 331.7829 81.9571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.082742670.530383008.25533 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67580 0.59993 Zero-point vibrational energy 357590.5 (Joules/Mol) 85.46619 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.71 184.10 332.21 379.07 429.84 (Kelvin) 430.70 467.63 581.23 647.51 655.06 713.49 769.97 844.45 918.16 1146.41 1147.56 1186.40 1222.79 1258.61 1272.83 1295.25 1314.15 1376.34 1415.41 1479.81 1490.54 1514.04 1548.91 1635.55 1649.39 1705.89 1732.62 1739.57 1754.11 1773.37 1792.93 1807.33 1854.18 1977.82 2154.99 2184.94 2362.76 2388.98 3823.55 3825.43 3942.16 3949.86 3952.28 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.710 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.315 Vibration 1 0.596 1.977 4.743 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175741D-46 -46.755126 -107.657657 Total V=0 0.779739D+16 15.891949 36.592565 Vib (Bot) 0.239432D-60 -60.620817 -139.584591 Vib (Bot) 1 0.398025D+01 0.599911 1.381346 Vib (Bot) 2 0.159410D+01 0.202514 0.466307 Vib (Bot) 3 0.852664D+00 -0.069222 -0.159390 Vib (Bot) 4 0.735939D+00 -0.133158 -0.306608 Vib (Bot) 5 0.637016D+00 -0.195850 -0.450960 Vib (Bot) 6 0.635520D+00 -0.196871 -0.453312 Vib (Bot) 7 0.576625D+00 -0.239107 -0.550564 Vib (Bot) 8 0.439918D+00 -0.356629 -0.821167 Vib (Bot) 9 0.381031D+00 -0.419039 -0.964874 Vib (Bot) 10 0.375036D+00 -0.425927 -0.980733 Vib (Bot) 11 0.332625D+00 -0.478045 -1.100740 Vib (Bot) 12 0.297410D+00 -0.526645 -1.212644 Vib (Bot) 13 0.257827D+00 -0.588671 -1.355466 Vib (V=0) 0.106233D+03 2.026258 4.665632 Vib (V=0) 1 0.451154D+01 0.654325 1.506638 Vib (V=0) 2 0.217067D+01 0.336594 0.775036 Vib (V=0) 3 0.148845D+01 0.172735 0.397736 Vib (V=0) 4 0.138972D+01 0.142928 0.329104 Vib (V=0) 5 0.130981D+01 0.117208 0.269881 Vib (V=0) 6 0.130863D+01 0.116817 0.268982 Vib (V=0) 7 0.126321D+01 0.101477 0.233660 Vib (V=0) 8 0.116598D+01 0.066691 0.153561 Vib (V=0) 9 0.112864D+01 0.052554 0.121011 Vib (V=0) 10 0.112502D+01 0.051161 0.117802 Vib (V=0) 11 0.110053D+01 0.041603 0.095794 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857387D+06 5.933177 13.661644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232355 -0.000100664 0.000000052 2 6 -0.000232379 -0.000098043 -0.000000044 3 6 0.000037045 0.000202281 0.000000046 4 6 0.000148051 -0.000127900 -0.000000036 5 6 -0.000148155 -0.000128070 0.000000051 6 6 -0.000036637 0.000203020 -0.000000012 7 1 -0.000044354 -0.000000688 0.000000029 8 1 -0.000034939 -0.000025500 -0.000000007 9 1 0.000034953 -0.000025457 -0.000000026 10 1 0.000044308 -0.000000827 -0.000000012 11 16 0.000028806 0.000029143 -0.000000005 12 6 -0.000107719 -0.000195374 0.000000485 13 1 -0.000039138 0.000089301 -0.000000231 14 1 -0.000038924 0.000088988 -0.000000225 15 6 0.000076555 -0.000169820 -0.000000479 16 1 0.000040481 0.000088849 -0.000000376 17 1 0.000040411 0.000088711 0.000000711 18 8 -0.000000166 0.000040967 -0.000012907 19 8 -0.000000554 0.000041082 0.000012985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232379 RMS 0.000086320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245487 RMS 0.000046764 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21585 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28305 0.28526 0.36953 0.39075 0.46341 Eigenvalues --- 0.46668 0.51546 0.52342 0.53814 0.54534 Eigenvalues --- 0.68752 Angle between quadratic step and forces= 41.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040726 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 0.00000 -0.00104 -0.00104 2.68187 R2 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R3 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R4 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R5 2.81667 -0.00008 0.00000 0.00007 0.00007 2.81674 R6 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R7 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R8 2.63705 0.00004 0.00000 0.00061 0.00061 2.63767 R9 2.05882 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R13 3.36328 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R14 3.36310 -0.00009 0.00000 -0.00032 -0.00032 3.36278 R15 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R16 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R17 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 R18 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 R19 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R20 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 A1 2.09653 0.00002 0.00000 0.00016 0.00016 2.09669 A2 2.01455 -0.00001 0.00000 -0.00003 -0.00003 2.01453 A3 2.17210 -0.00001 0.00000 -0.00013 -0.00013 2.17197 A4 2.09652 0.00002 0.00000 0.00017 0.00017 2.09669 A5 2.01456 0.00000 0.00000 -0.00003 -0.00003 2.01453 A6 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A7 2.08420 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A8 2.10171 0.00001 0.00000 -0.00013 -0.00013 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08419 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A17 2.10172 0.00001 0.00000 -0.00014 -0.00014 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.72181 -0.00008 0.00000 -0.00024 -0.00024 1.72158 A20 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A21 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A22 1.90875 0.00001 0.00000 -0.00008 -0.00008 1.90867 A23 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A24 2.07422 0.00002 0.00000 0.00040 0.00040 2.07463 A25 1.83691 0.00005 0.00000 0.00017 0.00017 1.83708 A26 1.94830 -0.00007 0.00000 -0.00098 -0.00098 1.94732 A27 1.94829 -0.00007 0.00000 -0.00097 -0.00097 1.94732 A28 1.95887 0.00003 0.00000 0.00052 0.00052 1.95940 A29 1.95887 0.00003 0.00000 0.00053 0.00053 1.95940 A30 1.81606 0.00003 0.00000 0.00068 0.00068 1.81673 A31 1.83695 0.00004 0.00000 0.00013 0.00013 1.83707 A32 1.94826 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A33 1.94826 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A34 1.95891 0.00003 0.00000 0.00049 0.00049 1.95940 A35 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A36 1.81601 0.00003 0.00000 0.00072 0.00072 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.12943 0.00002 0.00000 0.00015 0.00015 2.12959 D11 -2.12945 -0.00002 0.00000 -0.00014 -0.00014 -2.12959 D12 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D13 -1.01216 0.00002 0.00000 0.00016 0.00016 -1.01201 D14 1.01214 -0.00002 0.00000 -0.00013 -0.00013 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 2.12943 0.00003 0.00000 0.00016 0.00016 2.12959 D21 -2.12936 -0.00003 0.00000 -0.00023 -0.00023 -2.12959 D22 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -1.01217 0.00003 0.00000 0.00016 0.00016 -1.01201 D24 1.01223 -0.00003 0.00000 -0.00022 -0.00022 1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -2.12257 0.00003 0.00000 0.00082 0.00082 -2.12175 D39 2.12249 -0.00003 0.00000 -0.00074 -0.00074 2.12175 D40 1.99208 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D41 -0.13046 0.00001 0.00000 0.00060 0.00060 -0.12985 D42 -2.16859 -0.00006 0.00000 -0.00096 -0.00096 -2.16954 D43 -1.99214 0.00002 0.00000 0.00025 0.00025 -1.99189 D44 2.16851 0.00006 0.00000 0.00104 0.00104 2.16954 D45 0.13037 -0.00001 0.00000 -0.00052 -0.00052 0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -2.12251 0.00004 0.00000 0.00077 0.00077 -2.12175 D48 2.12255 -0.00004 0.00000 -0.00081 -0.00081 2.12175 D49 -1.99207 0.00002 0.00000 0.00018 0.00018 -1.99189 D50 2.16858 0.00006 0.00000 0.00097 0.00097 2.16954 D51 0.13046 -0.00001 0.00000 -0.00060 -0.00060 0.12985 D52 1.99212 -0.00002 0.00000 -0.00022 -0.00022 1.99189 D53 -0.13042 0.00001 0.00000 0.00057 0.00057 -0.12985 D54 -2.16854 -0.00006 0.00000 -0.00100 -0.00100 -2.16954 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-8.078270D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.7798 -DE/DX = -0.0001 ! ! R14 R(11,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(11,18) 1.4464 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4464 -DE/DX = 0.0 ! ! R17 R(12,13) 1.11 -DE/DX = 0.0 ! ! R18 R(12,14) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.11 -DE/DX = 0.0 ! ! R20 R(15,17) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,15) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,15) 124.4521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,12) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,12) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,15) 98.6526 -DE/DX = -0.0001 ! ! A20 A(12,11,18) 109.3624 -DE/DX = 0.0 ! ! A21 A(12,11,19) 109.3621 -DE/DX = 0.0 ! ! A22 A(15,11,18) 109.3634 -DE/DX = 0.0 ! ! A23 A(15,11,19) 109.3637 -DE/DX = 0.0 ! ! A24 A(18,11,19) 118.8443 -DE/DX = 0.0 ! ! A25 A(2,12,11) 105.2471 -DE/DX = 0.0 ! ! A26 A(2,12,13) 111.6292 -DE/DX = -0.0001 ! ! A27 A(2,12,14) 111.6285 -DE/DX = -0.0001 ! ! A28 A(11,12,13) 112.2352 -DE/DX = 0.0 ! ! A29 A(11,12,14) 112.2348 -DE/DX = 0.0 ! ! A30 A(13,12,14) 104.0523 -DE/DX = 0.0 ! ! A31 A(1,15,11) 105.2494 -DE/DX = 0.0 ! ! A32 A(1,15,16) 111.6272 -DE/DX = -0.0001 ! ! A33 A(1,15,17) 111.6268 -DE/DX = -0.0001 ! ! A34 A(11,15,16) 112.237 -DE/DX = 0.0 ! ! A35 A(11,15,17) 112.2368 -DE/DX = 0.0 ! ! A36 A(16,15,17) 104.0499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -180.0004 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0001 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(15,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,15,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -122.0085 -DE/DX = 0.0 ! ! D12 D(6,1,15,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,15,16) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9999 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 180.0003 -DE/DX = 0.0 ! ! D18 D(12,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) -122.0034 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) 180.0014 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) 57.9964 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0001 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(15,11,12,2) -0.0017 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.6141 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 121.6096 -DE/DX = 0.0 ! ! D40 D(18,11,12,2) 114.1378 -DE/DX = 0.0 ! ! D41 D(18,11,12,13) -7.4746 -DE/DX = 0.0 ! ! D42 D(18,11,12,14) -124.2509 -DE/DX = -0.0001 ! ! D43 D(19,11,12,2) -114.1414 -DE/DX = 0.0 ! ! D44 D(19,11,12,13) 124.2462 -DE/DX = 0.0001 ! ! D45 D(19,11,12,14) 7.4699 -DE/DX = 0.0 ! ! D46 D(12,11,15,1) 0.0014 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -121.611 -DE/DX = 0.0 ! ! D48 D(12,11,15,17) 121.6133 -DE/DX = 0.0 ! ! D49 D(18,11,15,1) -114.1373 -DE/DX = 0.0 ! ! D50 D(18,11,15,16) 124.2503 -DE/DX = 0.0001 ! ! D51 D(18,11,15,17) 7.4746 -DE/DX = 0.0 ! ! D52 D(19,11,15,1) 114.1399 -DE/DX = 0.0 ! ! D53 D(19,11,15,16) -7.4726 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:15:10 2017.