Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11104. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_ Chele_Prod_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -5.15628 -1.97784 0. C -3.7105 -1.97784 0. C -3.01181 -0.7874 0. C -3.73831 0.41509 0.00013 C -5.12827 0.41509 0.00025 C -5.85482 -0.78738 0.00025 C -5.58328 -3.37156 -0.00023 C -3.28352 -3.3714 -0.00014 H -1.91302 -0.77087 -0.00015 H -3.19234 1.37033 0.00015 H -5.67427 1.37029 0.00049 H -6.95358 -0.77068 0.00045 H -6.16598 -3.5709 0.87477 H -2.70093 -3.57074 0.87493 S -4.43366 -4.18304 -0.00032 O -4.43366 -5.03082 -1.20074 O -4.43375 -5.03122 1.19981 H -2.70081 -3.57052 -0.87519 H -6.16593 -3.57063 -0.87533 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(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4696 estimate D2E/DX2 ! ! R20 R(15,17) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,19) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,19) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,18) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,18) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4341 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4341 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4341 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4341 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.5183 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -119.9932 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 119.9947 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 120.3248 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 0.3127 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -0.3111 estimate D2E/DX2 ! ! D45 D(19,7,15,17) -120.3232 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 119.9909 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -119.997 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -120.3289 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -0.3168 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 0.3107 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 120.3228 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 -5.156278 -1.977842 0.000000 2 6 0 -3.710499 -1.977842 0.000000 3 6 0 -3.011811 -0.787402 0.000000 4 6 0 -3.738306 0.415086 0.000130 5 6 0 -5.128269 0.415085 0.000247 6 6 0 -5.854819 -0.787380 0.000252 7 6 0 -5.583282 -3.371561 -0.000230 8 6 0 -3.283522 -3.371401 -0.000143 9 1 0 -1.913024 -0.770869 -0.000147 10 1 0 -3.192339 1.370328 0.000150 11 1 0 -5.674274 1.370294 0.000485 12 1 0 -6.953581 -0.770678 0.000454 13 1 0 -6.165980 -3.570901 0.874771 14 1 0 -2.700932 -3.570739 0.874930 15 16 0 -4.433657 -4.183041 -0.000322 16 8 0 -4.433661 -5.030822 -1.200735 17 8 0 -4.433752 -5.031222 1.199808 18 1 0 -2.700812 -3.570523 -0.875186 19 1 0 -6.165927 -3.570629 -0.875328 --------------------------------------------------------------------- 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 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.359260 3.359377 4.633577 5.619921 5.619852 17 O 3.359273 3.359430 4.633732 5.620067 5.619926 18 H 3.054815 2.078954 2.934013 4.210422 4.748052 19 H 2.079077 3.054881 4.296627 4.748231 4.210615 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.633450 2.348614 2.349025 5.093351 6.630062 17 O 4.633419 2.348614 2.349025 5.093582 6.630244 18 H 4.296514 3.018902 1.070000 3.037164 5.041807 19 H 2.934264 1.070000 3.018924 5.166409 5.832816 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.629958 5.093298 3.072462 3.072878 1.469600 17 O 6.629984 5.093155 2.288842 2.289372 1.469600 18 H 5.832662 5.166422 3.881976 1.750116 2.035514 19 H 5.041973 3.037617 1.750099 3.881958 2.035054 16 17 18 19 16 O 0.000000 17 O 2.400543 0.000000 18 H 2.289371 3.072836 0.000000 19 H 2.288842 3.072451 3.465115 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 0.626268 -0.722872 -0.000124 2 6 0 0.626418 0.722907 -0.000124 3 6 0 1.816930 1.421472 -0.000124 4 6 0 3.019343 0.694853 -0.000254 5 6 0 3.019198 -0.695110 -0.000371 6 6 0 1.816658 -1.421536 -0.000376 7 6 0 -0.767495 -1.149732 0.000106 8 6 0 -0.767097 1.150028 0.000019 9 1 0 1.833576 2.520257 0.000023 10 1 0 3.974641 1.240721 -0.000274 11 1 0 3.974351 -1.241214 -0.000609 12 1 0 1.833247 -2.520300 -0.000578 13 1 0 -0.966896 -1.732409 -0.874895 14 1 0 -0.966376 1.732638 -0.875054 15 16 0 -1.578856 -0.000024 0.000198 16 8 0 -2.426637 0.000060 1.200611 17 8 0 -2.427038 -0.000031 -1.199932 18 1 0 -0.966159 1.732758 0.875062 19 1 0 -0.966623 -1.732357 0.875204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7837811 0.7422647 0.6614399 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 351.5670382199 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) = 0.140942703748 A.U. after 20 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.33609 -1.13910 -1.06727 -1.04159 -0.97857 Alpha occ. eigenvalues -- -0.97717 -0.91409 -0.81118 -0.80132 -0.72591 Alpha occ. eigenvalues -- -0.67313 -0.65926 -0.63350 -0.60517 -0.59928 Alpha occ. eigenvalues -- -0.57852 -0.55795 -0.54741 -0.51568 -0.50902 Alpha occ. eigenvalues -- -0.49907 -0.47666 -0.46535 -0.40353 -0.40054 Alpha occ. eigenvalues -- -0.39340 -0.38575 -0.37895 -0.36937 Alpha virt. eigenvalues -- -0.03272 -0.02817 0.05438 0.06199 0.07750 Alpha virt. eigenvalues -- 0.11064 0.11217 0.13170 0.13484 0.13923 Alpha virt. eigenvalues -- 0.14065 0.14787 0.14953 0.15727 0.16557 Alpha virt. eigenvalues -- 0.17557 0.18217 0.18703 0.18929 0.19093 Alpha virt. eigenvalues -- 0.19698 0.20131 0.21105 0.43026 0.43192 Alpha virt. eigenvalues -- 0.44124 0.45095 0.45387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.940298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.940224 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158099 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.004169 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.003969 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830648 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839835 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830661 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.699441 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.699552 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.200753 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.098232 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.098233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.699552 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.699438 Mulliken charges: 1 1 C 0.059702 2 C 0.059776 3 C -0.158151 4 C -0.129412 5 C -0.129494 6 C -0.158099 7 C -1.004169 8 C -1.003969 9 H 0.169352 10 H 0.160162 11 H 0.160165 12 H 0.169339 13 H 0.300559 14 H 0.300448 15 S 2.799247 16 O -1.098232 17 O -1.098233 18 H 0.300448 19 H 0.300562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059702 2 C 0.059776 3 C 0.011201 4 C 0.030750 5 C 0.030671 6 C 0.011239 7 C -0.403048 8 C -0.403073 15 S 2.799247 16 O -1.098232 17 O -1.098233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6432 Y= -0.0018 Z= -0.0015 Tot= 9.6432 N-N= 3.515670382199D+02 E-N=-6.290711341593D+02 KE=-3.489336391034D+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 0.015838884 0.063645240 0.000017733 2 6 -0.015829387 0.063719660 -0.000003358 3 6 0.008910495 -0.003612858 -0.000002696 4 6 0.000865160 0.007972041 -0.000001464 5 6 -0.000867332 0.007968718 0.000016657 6 6 -0.008943523 -0.003577793 -0.000005199 7 6 -0.252508459 0.180022282 0.000025264 8 6 0.251989611 0.179443814 0.000038238 9 1 -0.004458270 -0.000326293 0.000004324 10 1 -0.001948298 -0.003830396 -0.000000826 11 1 0.001951112 -0.003822764 -0.000005953 12 1 0.004441944 -0.000331406 -0.000004690 13 1 -0.044669150 -0.002543627 0.032217075 14 1 0.044622088 -0.002562331 0.032188563 15 16 0.000599898 -0.444330973 -0.000074467 16 8 0.000024134 -0.016367356 -0.032924509 17 8 0.000021676 -0.016378198 0.032919291 18 1 0.044626325 -0.002555290 -0.032182987 19 1 -0.044666907 -0.002532469 -0.032220997 ------------------------------------------------------------------- Cartesian Forces: Max 0.444330973 RMS 0.085136787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.362063620 RMS 0.054019177 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 --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08555 Eigenvalues --- 0.10007 0.10073 0.10079 0.11492 0.11777 Eigenvalues --- 0.14728 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17484 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.42018 0.43681 0.46219 Eigenvalues --- 0.47671 0.48700 0.87694 0.87694 1.06716 Eigenvalues --- 1.12443 RFO step: Lambda=-2.61075785D-01 EMin= 1.64656273D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.04734510 RMS(Int)= 0.00049272 Iteration 2 RMS(Cart)= 0.00066806 RMS(Int)= 0.00026570 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00026570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06009 0.00000 0.01867 0.01777 2.74990 R2 2.60834 0.00461 0.00000 0.00205 0.00199 2.61034 R3 2.75459 0.08072 0.00000 0.07013 0.06987 2.82446 R4 2.60845 0.00457 0.00000 0.00201 0.00196 2.61040 R5 2.75428 0.08087 0.00000 0.07019 0.06993 2.82421 R6 2.65490 0.00137 0.00000 0.00323 0.00328 2.65817 R7 2.07664 -0.00446 0.00000 -0.00473 -0.00473 2.07191 R8 2.62665 -0.00530 0.00000 -0.00084 -0.00074 2.62591 R9 2.07919 -0.00429 0.00000 -0.00456 -0.00456 2.07463 R10 2.65491 0.00136 0.00000 0.00322 0.00328 2.65819 R11 2.07917 -0.00429 0.00000 -0.00455 -0.00455 2.07461 R12 2.07660 -0.00445 0.00000 -0.00471 -0.00471 2.07189 R13 2.02201 0.05115 0.00000 0.05125 0.05125 2.07326 R14 2.65917 0.36206 0.00000 0.17278 0.17342 2.83259 R15 2.02201 0.05115 0.00000 0.05125 0.05125 2.07326 R16 2.02201 0.05110 0.00000 0.05121 0.05121 2.07321 R17 2.66013 0.36126 0.00000 0.17276 0.17340 2.83354 R18 2.02201 0.05110 0.00000 0.05121 0.05121 2.07321 R19 2.77714 0.03634 0.00000 0.02027 0.02027 2.79741 R20 2.77714 0.03634 0.00000 0.02027 0.02027 2.79741 A1 2.10144 -0.01363 0.00000 -0.00442 -0.00420 2.09724 A2 1.86809 0.06494 0.00000 0.02789 0.02692 1.89501 A3 2.31365 -0.05131 0.00000 -0.02346 -0.02272 2.29094 A4 2.10154 -0.01369 0.00000 -0.00446 -0.00424 2.09730 A5 1.86811 0.06501 0.00000 0.02789 0.02692 1.89503 A6 2.31354 -0.05132 0.00000 -0.02343 -0.02268 2.29085 A7 2.06738 0.01210 0.00000 0.00484 0.00465 2.07203 A8 2.11658 -0.00632 0.00000 -0.00283 -0.00273 2.11385 A9 2.09922 -0.00578 0.00000 -0.00201 -0.00192 2.09730 A10 2.11427 0.00159 0.00000 -0.00038 -0.00041 2.11386 A11 2.07888 -0.00101 0.00000 -0.00014 -0.00012 2.07876 A12 2.09003 -0.00058 0.00000 0.00052 0.00053 2.09057 A13 2.11431 0.00157 0.00000 -0.00039 -0.00043 2.11389 A14 2.09008 -0.00057 0.00000 0.00052 0.00053 2.09061 A15 2.07880 -0.00100 0.00000 -0.00012 -0.00011 2.07869 A16 2.06743 0.01207 0.00000 0.00482 0.00463 2.07206 A17 2.11664 -0.00631 0.00000 -0.00282 -0.00273 2.11391 A18 2.09911 -0.00576 0.00000 -0.00200 -0.00190 2.09721 A19 1.91508 0.00060 0.00000 -0.00786 -0.00800 1.90708 A20 1.88815 -0.01896 0.00000 -0.00321 -0.00287 1.88528 A21 1.91508 0.00060 0.00000 -0.00786 -0.00800 1.90708 A22 1.91508 0.01592 0.00000 0.02049 0.02037 1.93545 A23 1.91517 -0.01400 0.00000 -0.02165 -0.02191 1.89325 A24 1.91508 0.01592 0.00000 0.02048 0.02036 1.93545 A25 1.91511 0.00059 0.00000 -0.00782 -0.00796 1.90715 A26 1.88802 -0.01886 0.00000 -0.00324 -0.00290 1.88512 A27 1.91511 0.00059 0.00000 -0.00782 -0.00796 1.90715 A28 1.91511 0.01587 0.00000 0.02045 0.02033 1.93544 A29 1.91519 -0.01398 0.00000 -0.02164 -0.02190 1.89330 A30 1.91511 0.01587 0.00000 0.02045 0.02033 1.93544 A31 1.91241 -0.09213 0.00000 -0.04932 -0.04807 1.86434 A32 1.90998 0.02562 0.00000 0.01183 0.01143 1.92141 A33 1.90998 0.02562 0.00000 0.01183 0.01143 1.92141 A34 1.90998 0.02558 0.00000 0.01177 0.01137 1.92136 A35 1.90998 0.02558 0.00000 0.01177 0.01137 1.92136 A36 1.91145 -0.01031 0.00000 0.00212 0.00207 1.91352 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 2.08888 0.00826 0.00000 0.01831 0.01827 2.10714 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.08881 -0.00826 0.00000 -0.01831 -0.01827 -2.10708 D12 -1.05266 0.00826 0.00000 0.01831 0.01826 -1.03440 D13 -3.14151 -0.00001 0.00000 -0.00001 -0.00001 -3.14151 D14 1.05283 -0.00827 0.00000 -0.01832 -0.01827 1.03456 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 0.00001 0.00000 0.00000 0.00000 0.00002 D19 -2.08874 -0.00826 0.00000 -0.01828 -0.01823 -2.10697 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.08888 0.00826 0.00000 0.01828 0.01824 2.10712 D22 1.05297 -0.00826 0.00000 -0.01828 -0.01824 1.03473 D23 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D24 -1.05259 0.00826 0.00000 0.01828 0.01823 -1.03436 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 0.00001 0.00000 0.00001 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 3.14149 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -2.09428 0.00935 0.00000 0.00853 0.00846 -2.08582 D39 2.09430 -0.00935 0.00000 -0.00852 -0.00846 2.08584 D40 -2.08883 0.00137 0.00000 -0.00048 -0.00046 -2.08930 D41 2.10006 0.01073 0.00000 0.00805 0.00800 2.10806 D42 0.00546 -0.00798 0.00000 -0.00901 -0.00892 -0.00347 D43 2.08886 -0.00138 0.00000 0.00048 0.00046 2.08932 D44 -0.00543 0.00798 0.00000 0.00900 0.00892 0.00349 D45 -2.10004 -0.01073 0.00000 -0.00805 -0.00800 -2.10803 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.09424 -0.00933 0.00000 -0.00849 -0.00842 2.08581 D48 -2.09434 0.00933 0.00000 0.00849 0.00843 -2.08592 D49 2.08876 -0.00136 0.00000 0.00049 0.00047 2.08923 D50 -2.10014 -0.01069 0.00000 -0.00800 -0.00795 -2.10809 D51 -0.00553 0.00797 0.00000 0.00898 0.00890 0.00337 D52 -2.08887 0.00136 0.00000 -0.00049 -0.00047 -2.08934 D53 0.00542 -0.00797 0.00000 -0.00898 -0.00890 -0.00348 D54 2.10003 0.01069 0.00000 0.00800 0.00795 2.10798 Item Value Threshold Converged? Maximum Force 0.362064 0.000450 NO RMS Force 0.054019 0.000300 NO Maximum Displacement 0.175336 0.001800 NO RMS Displacement 0.047285 0.001200 NO Predicted change in Energy=-1.251006D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160967 -1.960519 0.000003 2 6 0 -3.705785 -1.960526 0.000001 3 6 0 -3.011622 -0.766244 0.000003 4 6 0 -3.738513 0.438032 0.000135 5 6 0 -5.128085 0.438039 0.000253 6 6 0 -5.855025 -0.766216 0.000253 7 6 0 -5.637114 -3.377286 -0.000230 8 6 0 -3.229668 -3.377167 -0.000144 9 1 0 -1.915363 -0.748102 -0.000140 10 1 0 -3.193229 1.390886 0.000155 11 1 0 -5.673395 1.390870 0.000485 12 1 0 -6.951268 -0.747929 0.000448 13 1 0 -6.254099 -3.552008 0.889983 14 1 0 -2.612827 -3.551938 0.890128 15 16 0 -4.433659 -4.270886 -0.000335 16 8 0 -4.433633 -5.123603 -1.210390 17 8 0 -4.433720 -5.124006 1.209436 18 1 0 -2.612706 -3.551717 -0.890375 19 1 0 -6.254047 -3.551732 -0.890533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455182 0.000000 3 C 2.458856 1.381365 0.000000 4 C 2.788624 2.398781 1.406645 0.000000 5 C 2.398783 2.788557 2.435100 1.389572 0.000000 6 C 1.381331 2.458781 2.843402 2.435126 1.406653 7 C 1.494640 2.395254 3.702803 4.261613 3.849132 8 C 2.395163 1.494509 2.620011 3.848982 4.261429 9 H 3.464665 2.162310 1.096409 2.175038 3.424691 10 H 3.886374 3.390380 2.164761 1.097845 2.156753 11 H 3.390337 3.886301 3.426102 2.156773 1.097839 12 H 2.162302 3.464614 3.939689 3.424661 2.174976 13 H 2.125992 3.133494 4.366486 4.800044 4.240283 14 H 3.133362 2.125906 2.951516 4.240179 4.799824 15 S 2.422143 2.422306 3.782156 4.759952 4.759853 16 O 3.463982 3.464083 4.740648 5.734139 5.734090 17 O 3.463997 3.464135 4.740799 5.734282 5.734162 18 H 3.133420 2.125907 2.951400 4.240111 4.799843 19 H 2.125991 3.133469 4.366385 4.799940 4.240231 6 7 8 9 10 6 C 0.000000 7 C 2.620148 0.000000 8 C 3.702642 2.407446 0.000000 9 H 3.939703 4.556758 2.939282 0.000000 10 H 3.426112 5.357989 4.768192 2.491628 0.000000 11 H 2.164719 4.768294 5.357795 4.324119 2.480166 12 H 1.096396 2.939476 4.556665 5.035906 4.324048 13 H 2.951528 1.097122 3.157543 5.242026 5.881574 14 H 4.366230 3.157460 1.097097 3.023330 5.055732 15 S 3.781930 1.498941 1.499443 4.330338 5.796061 16 O 4.740552 2.441819 2.442185 5.191474 6.741112 17 O 4.740524 2.441819 2.442186 5.191698 6.741290 18 H 4.366333 3.157504 1.097097 3.023088 5.055628 19 H 2.951578 1.097122 3.157552 5.241882 5.881446 11 12 13 14 15 11 H 0.000000 12 H 2.491470 0.000000 13 H 5.055735 3.023272 0.000000 14 H 5.881316 5.241761 3.641272 0.000000 15 S 5.795897 4.330079 2.150222 2.150637 0.000000 16 O 6.741037 5.191449 3.193052 3.193375 1.480324 17 O 6.741065 5.191315 2.426316 2.426727 1.480324 18 H 5.881378 5.241938 4.053322 1.780503 2.150638 19 H 5.055727 3.023454 1.780516 4.053299 2.150220 16 17 18 19 16 O 0.000000 17 O 2.419826 0.000000 18 H 2.426729 3.193335 0.000000 19 H 2.426313 3.193040 3.641341 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 0.667006 -0.727563 -0.000130 2 6 0 0.667133 0.727619 -0.000129 3 6 0 1.861478 1.421672 -0.000130 4 6 0 3.065687 0.694671 -0.000262 5 6 0 3.065566 -0.694901 -0.000380 6 6 0 1.861244 -1.421730 -0.000380 7 6 0 -0.749806 -1.203580 0.000102 8 6 0 -0.749464 1.203866 0.000017 9 1 0 1.879721 2.517930 0.000012 10 1 0 4.018591 1.239867 -0.000283 11 1 0 4.018347 -1.240300 -0.000612 12 1 0 1.879430 -2.517976 -0.000576 13 1 0 -0.924584 -1.820548 -0.890111 14 1 0 -0.924179 1.820724 -0.890255 15 16 0 -1.643295 -0.000042 0.000208 16 8 0 -2.496012 0.000062 1.210263 17 8 0 -2.496415 -0.000024 -1.209563 18 1 0 -0.923958 1.820845 0.890247 19 1 0 -0.924308 -1.820497 0.890405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7048508 0.7104987 0.6332321 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 346.9056291234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 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) = 0.121792765026E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0004 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 0.021388679 0.021623802 0.000011058 2 6 -0.021379922 0.021661484 -0.000008313 3 6 0.005993765 -0.006494450 -0.000002292 4 6 0.000012952 0.005909066 -0.000001392 5 6 -0.000015152 0.005904631 0.000015355 6 6 -0.006015934 -0.006474220 -0.000005748 7 6 -0.149073465 0.127506115 0.000019888 8 6 0.148697923 0.127106685 0.000024711 9 1 -0.003387690 -0.000231782 0.000003959 10 1 -0.001394670 -0.003015713 -0.000000763 11 1 0.001397631 -0.003010137 -0.000005423 12 1 0.003377955 -0.000237066 -0.000004326 13 1 -0.024878502 0.000286444 0.013436260 14 1 0.024852570 0.000271059 0.013423751 15 16 0.000424903 -0.299096652 -0.000050024 16 8 0.000011640 0.003864369 -0.010657862 17 8 0.000010904 0.003861021 0.010659375 18 1 0.024854092 0.000273659 -0.013420164 19 1 -0.024877678 0.000291684 -0.013438047 ------------------------------------------------------------------- Cartesian Forces: Max 0.299096652 RMS 0.054897241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.217004454 RMS 0.031649456 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= -1.29D-01 DEPred=-1.25D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1729D-01 Trust test= 1.03D+00 RLast= 3.06D-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)= 0.06850963 RMS(Int)= 0.01882035 Iteration 2 RMS(Cart)= 0.02684485 RMS(Int)= 0.00149541 Iteration 3 RMS(Cart)= 0.00029094 RMS(Int)= 0.00148162 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00148162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74990 0.02113 0.03554 0.00000 0.03074 2.78064 R2 2.61034 -0.00045 0.00399 0.00000 0.00369 2.61403 R3 2.82446 0.02858 0.13975 0.00000 0.13821 2.96267 R4 2.61040 -0.00047 0.00391 0.00000 0.00362 2.61402 R5 2.82421 0.02868 0.13986 0.00000 0.13833 2.96255 R6 2.65817 0.00091 0.00656 0.00000 0.00687 2.66504 R7 2.07191 -0.00339 -0.00946 0.00000 -0.00946 2.06246 R8 2.62591 -0.00442 -0.00148 0.00000 -0.00088 2.62503 R9 2.07463 -0.00331 -0.00912 0.00000 -0.00912 2.06551 R10 2.65819 0.00090 0.00655 0.00000 0.00686 2.66505 R11 2.07461 -0.00331 -0.00911 0.00000 -0.00911 2.06551 R12 2.07189 -0.00338 -0.00942 0.00000 -0.00942 2.06247 R13 2.07326 0.02485 0.10251 0.00000 0.10251 2.17577 R14 2.83259 0.21700 0.34683 0.00000 0.35009 3.18268 R15 2.07326 0.02485 0.10251 0.00000 0.10251 2.17577 R16 2.07321 0.02482 0.10241 0.00000 0.10241 2.17562 R17 2.83354 0.21644 0.34680 0.00000 0.35007 3.18360 R18 2.07321 0.02482 0.10241 0.00000 0.10241 2.17562 R19 2.79741 0.00649 0.04053 0.00000 0.04053 2.83794 R20 2.79741 0.00649 0.04053 0.00000 0.04053 2.83794 A1 2.09724 -0.00608 -0.00840 0.00000 -0.00719 2.09005 A2 1.89501 0.04042 0.05384 0.00000 0.04848 1.94349 A3 2.29094 -0.03434 -0.04543 0.00000 -0.04129 2.24965 A4 2.09730 -0.00612 -0.00848 0.00000 -0.00726 2.09004 A5 1.89503 0.04046 0.05384 0.00000 0.04849 1.94352 A6 2.29085 -0.03434 -0.04537 0.00000 -0.04122 2.24963 A7 2.07203 0.00685 0.00930 0.00000 0.00824 2.08027 A8 2.11385 -0.00361 -0.00546 0.00000 -0.00493 2.10892 A9 2.09730 -0.00324 -0.00384 0.00000 -0.00331 2.09399 A10 2.11386 -0.00074 -0.00082 0.00000 -0.00098 2.11288 A11 2.07876 0.00007 -0.00024 0.00000 -0.00017 2.07859 A12 2.09057 0.00067 0.00107 0.00000 0.00114 2.09171 A13 2.11389 -0.00075 -0.00085 0.00000 -0.00101 2.11288 A14 2.09061 0.00067 0.00106 0.00000 0.00114 2.09175 A15 2.07869 0.00008 -0.00021 0.00000 -0.00013 2.07856 A16 2.07206 0.00683 0.00925 0.00000 0.00820 2.08026 A17 2.11391 -0.00360 -0.00545 0.00000 -0.00492 2.10899 A18 2.09721 -0.00323 -0.00380 0.00000 -0.00327 2.09394 A19 1.90708 0.00110 -0.01600 0.00000 -0.01674 1.89034 A20 1.88528 -0.01320 -0.00574 0.00000 -0.00409 1.88119 A21 1.90708 0.00110 -0.01600 0.00000 -0.01674 1.89034 A22 1.93545 0.01043 0.04073 0.00000 0.04011 1.97556 A23 1.89325 -0.00989 -0.04383 0.00000 -0.04535 1.84791 A24 1.93545 0.01042 0.04073 0.00000 0.04011 1.97555 A25 1.90715 0.00109 -0.01592 0.00000 -0.01666 1.89049 A26 1.88512 -0.01313 -0.00580 0.00000 -0.00413 1.88099 A27 1.90715 0.00109 -0.01592 0.00000 -0.01666 1.89049 A28 1.93544 0.01039 0.04066 0.00000 0.04004 1.97548 A29 1.89330 -0.00987 -0.04380 0.00000 -0.04530 1.84799 A30 1.93544 0.01039 0.04067 0.00000 0.04005 1.97549 A31 1.86434 -0.05455 -0.09614 0.00000 -0.08874 1.77559 A32 1.92141 0.01396 0.02286 0.00000 0.02052 1.94194 A33 1.92141 0.01396 0.02286 0.00000 0.02052 1.94194 A34 1.92136 0.01394 0.02275 0.00000 0.02043 1.94179 A35 1.92136 0.01394 0.02275 0.00000 0.02043 1.94179 A36 1.91352 -0.00199 0.00414 0.00000 0.00397 1.91750 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 0.00001 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 -0.00002 0.00000 -0.00002 -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 2.10714 0.00534 0.03653 0.00000 0.03620 2.14335 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.10708 -0.00535 -0.03653 0.00000 -0.03620 -2.14328 D12 -1.03440 0.00534 0.03653 0.00000 0.03620 -0.99820 D13 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D14 1.03456 -0.00535 -0.03654 0.00000 -0.03621 0.99836 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 -2.10697 -0.00534 -0.03647 0.00000 -0.03614 -2.14311 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.10712 0.00534 0.03647 0.00000 0.03614 2.14326 D22 1.03473 -0.00534 -0.03648 0.00000 -0.03615 0.99858 D23 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D24 -1.03436 0.00534 0.03646 0.00000 0.03613 -0.99822 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 3.14149 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.08582 0.00778 0.01692 0.00000 0.01647 -2.06934 D39 2.08584 -0.00778 -0.01692 0.00000 -0.01647 2.06938 D40 -2.08930 0.00073 -0.00093 0.00000 -0.00085 -2.09014 D41 2.10806 0.00851 0.01599 0.00000 0.01562 2.12368 D42 -0.00347 -0.00705 -0.01785 0.00000 -0.01732 -0.02078 D43 2.08932 -0.00073 0.00092 0.00000 0.00084 2.09016 D44 0.00349 0.00705 0.01784 0.00000 0.01731 0.02080 D45 -2.10803 -0.00851 -0.01600 0.00000 -0.01563 -2.12366 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.08581 -0.00777 -0.01685 0.00000 -0.01639 2.06942 D48 -2.08592 0.00777 0.01685 0.00000 0.01640 -2.06952 D49 2.08923 -0.00072 0.00094 0.00000 0.00086 2.09010 D50 -2.10809 -0.00849 -0.01591 0.00000 -0.01553 -2.12362 D51 0.00337 0.00705 0.01779 0.00000 0.01726 0.02063 D52 -2.08934 0.00072 -0.00095 0.00000 -0.00087 -2.09021 D53 -0.00348 -0.00705 -0.01780 0.00000 -0.01726 -0.02074 D54 2.10798 0.00849 0.01590 0.00000 0.01553 2.12351 Item Value Threshold Converged? Maximum Force 0.217004 0.000450 NO RMS Force 0.031649 0.000300 NO Maximum Displacement 0.357131 0.001800 NO RMS Displacement 0.093154 0.001200 NO Predicted change in Energy=-4.891406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.169078 -1.926737 0.000007 2 6 0 -3.697629 -1.926759 0.000003 3 6 0 -3.011197 -0.725813 0.000009 4 6 0 -3.738770 0.482294 0.000145 5 6 0 -5.127874 0.482317 0.000264 6 6 0 -5.855488 -0.725770 0.000253 7 6 0 -5.739965 -3.386881 -0.000228 8 6 0 -3.126771 -3.386842 -0.000146 9 1 0 -1.919985 -0.705221 -0.000125 10 1 0 -3.194787 1.430332 0.000166 11 1 0 -5.671862 1.430352 0.000485 12 1 0 -6.946702 -0.705083 0.000436 13 1 0 -6.423214 -3.508240 0.918514 14 1 0 -2.443729 -3.508371 0.918633 15 16 0 -4.433667 -4.449953 -0.000362 16 8 0 -4.433581 -5.312585 -1.229665 17 8 0 -4.433659 -5.312992 1.228655 18 1 0 -2.443605 -3.508141 -0.918863 19 1 0 -6.423164 -3.507959 -0.919044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471449 0.000000 3 C 2.469549 1.383279 0.000000 4 C 2.801644 2.409404 1.410278 0.000000 5 C 2.409406 2.801652 2.437192 1.389104 0.000000 6 C 1.383286 2.469561 2.844291 2.437193 1.410282 7 C 1.567779 2.510596 3.811490 4.356063 3.917314 8 C 2.510563 1.567712 2.663538 3.917238 4.356008 9 H 3.471124 2.156890 1.091406 2.172135 3.420643 10 H 3.894578 3.394541 2.163947 1.093021 2.153035 11 H 3.394530 3.894585 3.424644 2.153058 1.093020 12 H 2.156939 3.471163 3.935560 3.420627 2.172108 13 H 2.217581 3.282310 4.497490 4.896325 4.294838 14 H 3.282220 2.217575 2.984714 4.294899 4.896287 15 S 2.628202 2.628356 3.986557 4.980957 4.980884 16 O 3.676550 3.676619 4.957192 5.964547 5.964534 17 O 3.676566 3.676669 4.957336 5.964683 5.964603 18 H 3.282280 2.217579 2.984600 4.294834 4.896310 19 H 2.217578 3.282283 4.497390 4.896222 4.294788 6 7 8 9 10 6 C 0.000000 7 C 2.663617 0.000000 8 C 3.811456 2.613194 0.000000 9 H 3.935556 4.667284 2.940650 0.000000 10 H 3.424632 5.448253 4.817654 2.487107 0.000000 11 H 2.163927 4.817714 5.448197 4.317088 2.477075 12 H 1.091411 2.940792 4.667303 5.026717 4.317043 13 H 2.984569 1.151366 3.424210 5.383297 5.971231 14 H 4.497375 3.424067 1.151290 2.996010 5.079218 15 S 3.986365 1.684202 1.684690 4.510167 6.009373 16 O 4.957155 2.631823 2.632101 5.390523 6.965201 17 O 4.957133 2.631823 2.632102 5.390734 6.965372 18 H 4.497478 3.424118 1.151290 2.995767 5.079114 19 H 2.984617 1.151366 3.424216 5.383156 5.971104 11 12 13 14 15 11 H 0.000000 12 H 2.487026 0.000000 13 H 5.079075 2.995763 0.000000 14 H 5.971166 5.383148 3.979485 0.000000 15 S 6.009252 4.509922 2.385258 2.385577 0.000000 16 O 6.965186 5.390548 3.439328 3.439460 1.501772 17 O 6.965216 5.390430 2.704006 2.704180 1.501773 18 H 5.971227 5.383320 4.383291 1.837496 2.385581 19 H 5.079065 2.995939 1.837558 4.383259 2.385252 16 17 18 19 16 O 0.000000 17 O 2.458320 0.000000 18 H 2.704186 3.439424 0.000000 19 H 2.703998 3.439315 3.979559 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 0.749022 -0.735674 -0.000142 2 6 0 0.749104 0.735775 -0.000137 3 6 0 1.950099 1.422122 -0.000143 4 6 0 3.158154 0.694463 -0.000279 5 6 0 3.158078 -0.694641 -0.000398 6 6 0 1.949939 -1.422169 -0.000388 7 6 0 -0.711163 -1.306457 0.000094 8 6 0 -0.710939 1.306737 0.000012 9 1 0 1.970768 2.513332 -0.000010 10 1 0 4.106230 1.238379 -0.000301 11 1 0 4.106075 -1.238696 -0.000619 12 1 0 1.970550 -2.513385 -0.000571 13 1 0 -0.832571 -1.989698 -0.918648 14 1 0 -0.832419 1.989788 -0.918767 15 16 0 -1.774142 -0.000083 0.000228 16 8 0 -2.636775 0.000064 1.229530 17 8 0 -2.637181 -0.000014 -1.228790 18 1 0 -0.832189 1.989911 0.918729 19 1 0 -0.832289 -1.989647 0.918910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5575753 0.6519308 0.5813393 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 338.3286845607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000007 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) = -0.751749291352E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9978 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 0.026093559 -0.035090264 0.000001971 2 6 -0.026094392 -0.035100255 -0.000014727 3 6 0.000518473 -0.011409311 -0.000001513 4 6 -0.001792939 0.001734604 -0.000001292 5 6 0.001790609 0.001727991 0.000012764 6 6 -0.000519485 -0.011417762 -0.000006624 7 6 -0.035301421 0.064684336 0.000012050 8 6 0.035088174 0.064514570 0.000009915 9 1 -0.001222525 -0.000018102 0.000003262 10 1 -0.000280994 -0.001364650 -0.000000625 11 1 0.000284353 -0.001363163 -0.000004386 12 1 0.001226159 -0.000023991 -0.000003621 13 1 0.008431813 0.001566841 -0.016154122 14 1 -0.008426902 0.001565656 -0.016144897 15 16 0.000214478 -0.106756833 -0.000017876 16 8 -0.000005806 0.031809385 0.022235564 17 8 -0.000004301 0.031816941 -0.022224880 18 1 -0.008429528 0.001561128 0.016144320 19 1 0.008430675 0.001562877 0.016154717 ------------------------------------------------------------------- Cartesian Forces: Max 0.106756833 RMS 0.023198580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043814064 RMS 0.010592945 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 --- 0.01632 0.01674 0.02055 0.02085 0.02129 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04499 Eigenvalues --- 0.05731 0.06768 0.08168 0.08206 0.08790 Eigenvalues --- 0.09933 0.10049 0.10131 0.11816 0.12086 Eigenvalues --- 0.13240 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16163 0.22000 0.22571 0.23381 0.24069 Eigenvalues --- 0.24645 0.33628 0.33654 0.33782 0.33804 Eigenvalues --- 0.34474 0.35193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.41916 0.42025 0.43761 0.46218 Eigenvalues --- 0.47662 0.48569 0.55082 0.87694 0.89079 Eigenvalues --- 1.12200 RFO step: Lambda=-2.73557593D-02 EMin= 1.63190645D-02 Quartic linear search produced a step of 0.02366. Iteration 1 RMS(Cart)= 0.03983766 RMS(Int)= 0.00058430 Iteration 2 RMS(Cart)= 0.00085011 RMS(Int)= 0.00016866 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78064 -0.02641 0.00073 -0.07996 -0.07885 2.70178 R2 2.61403 -0.00867 0.00009 -0.01820 -0.01807 2.59596 R3 2.96267 -0.04381 0.00327 -0.10371 -0.10032 2.86235 R4 2.61402 -0.00866 0.00009 -0.01818 -0.01806 2.59596 R5 2.96255 -0.04379 0.00327 -0.10363 -0.10024 2.86231 R6 2.66504 -0.00103 0.00016 0.00020 0.00033 2.66537 R7 2.06246 -0.00122 -0.00022 -0.00422 -0.00444 2.05802 R8 2.62503 -0.00468 -0.00002 -0.00626 -0.00636 2.61867 R9 2.06551 -0.00132 -0.00022 -0.00448 -0.00470 2.06081 R10 2.66505 -0.00103 0.00016 0.00020 0.00033 2.66537 R11 2.06551 -0.00132 -0.00022 -0.00448 -0.00470 2.06081 R12 2.06247 -0.00123 -0.00022 -0.00422 -0.00445 2.05802 R13 2.17577 -0.01806 0.00243 -0.03658 -0.03416 2.14161 R14 3.18268 0.02968 0.00828 0.06117 0.06922 3.25190 R15 2.17577 -0.01806 0.00243 -0.03658 -0.03416 2.14161 R16 2.17562 -0.01805 0.00242 -0.03656 -0.03414 2.14148 R17 3.18360 0.02943 0.00828 0.06102 0.06907 3.25267 R18 2.17562 -0.01805 0.00242 -0.03657 -0.03414 2.14148 R19 2.83794 -0.03647 0.00096 -0.03705 -0.03609 2.80185 R20 2.83794 -0.03647 0.00096 -0.03705 -0.03609 2.80185 A1 2.09005 0.00276 -0.00017 0.01034 0.01010 2.10015 A2 1.94349 0.01457 0.00115 0.03533 0.03693 1.98042 A3 2.24965 -0.01732 -0.00098 -0.04568 -0.04703 2.20262 A4 2.09004 0.00274 -0.00017 0.01032 0.01007 2.10011 A5 1.94352 0.01458 0.00115 0.03532 0.03692 1.98043 A6 2.24963 -0.01732 -0.00098 -0.04563 -0.04699 2.20264 A7 2.08027 0.00093 0.00019 -0.00045 -0.00016 2.08010 A8 2.10892 -0.00046 -0.00012 0.00019 0.00002 2.10895 A9 2.09399 -0.00047 -0.00008 0.00027 0.00014 2.09414 A10 2.11288 -0.00368 -0.00002 -0.00987 -0.00992 2.10296 A11 2.07859 0.00139 0.00000 0.00245 0.00246 2.08105 A12 2.09171 0.00229 0.00003 0.00742 0.00746 2.09917 A13 2.11288 -0.00368 -0.00002 -0.00987 -0.00992 2.10296 A14 2.09175 0.00228 0.00003 0.00740 0.00744 2.09919 A15 2.07856 0.00139 0.00000 0.00247 0.00248 2.08104 A16 2.08026 0.00093 0.00019 -0.00046 -0.00017 2.08009 A17 2.10899 -0.00046 -0.00012 0.00016 0.00000 2.10898 A18 2.09394 -0.00046 -0.00008 0.00030 0.00018 2.09412 A19 1.89034 0.00313 -0.00040 0.00689 0.00657 1.89691 A20 1.88119 -0.00870 -0.00010 -0.02157 -0.02154 1.85965 A21 1.89034 0.00313 -0.00040 0.00688 0.00656 1.89690 A22 1.97556 0.00298 0.00095 0.01471 0.01565 1.99121 A23 1.84791 -0.00316 -0.00107 -0.02129 -0.02246 1.82545 A24 1.97555 0.00298 0.00095 0.01471 0.01565 1.99120 A25 1.89049 0.00311 -0.00039 0.00690 0.00659 1.89707 A26 1.88099 -0.00865 -0.00010 -0.02156 -0.02153 1.85946 A27 1.89049 0.00311 -0.00039 0.00690 0.00659 1.89708 A28 1.97548 0.00297 0.00095 0.01467 0.01561 1.99109 A29 1.84799 -0.00315 -0.00107 -0.02126 -0.02242 1.82557 A30 1.97549 0.00297 0.00095 0.01468 0.01561 1.99110 A31 1.77559 -0.01180 -0.00210 -0.02753 -0.03077 1.74482 A32 1.94194 0.00057 0.00049 -0.01223 -0.01211 1.92983 A33 1.94194 0.00057 0.00049 -0.01223 -0.01211 1.92983 A34 1.94179 0.00058 0.00048 -0.01218 -0.01207 1.92972 A35 1.94179 0.00058 0.00048 -0.01218 -0.01207 1.92972 A36 1.91750 0.00810 0.00009 0.06779 0.06802 1.98551 D1 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00014 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14147 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 D5 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D6 -3.14140 0.00000 0.00000 -0.00006 -0.00007 -3.14147 D7 -3.14145 0.00000 0.00000 -0.00004 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D9 2.14335 0.00025 0.00086 0.00895 0.00980 2.15315 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.14328 -0.00025 -0.00086 -0.00894 -0.00980 -2.15308 D12 -0.99820 0.00025 0.00086 0.00892 0.00977 -0.98843 D13 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D14 0.99836 -0.00025 -0.00086 -0.00897 -0.00982 0.98853 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D16 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D17 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.14311 -0.00025 -0.00085 -0.00891 -0.00976 -2.15288 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.14326 0.00025 0.00086 0.00892 0.00977 2.15304 D22 0.99858 -0.00025 -0.00086 -0.00895 -0.00980 0.98878 D23 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14145 D24 -0.99822 0.00025 0.00085 0.00888 0.00973 -0.98849 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 0.00006 0.00006 3.14153 D31 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D32 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00004 D34 3.14150 0.00000 0.00000 0.00005 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 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.06934 0.00563 0.00039 0.03496 0.03525 -2.03410 D39 2.06938 -0.00563 -0.00039 -0.03496 -0.03525 2.03413 D40 -2.09014 0.00015 -0.00002 -0.00304 -0.00302 -2.09316 D41 2.12368 0.00578 0.00037 0.03192 0.03223 2.15591 D42 -0.02078 -0.00548 -0.00041 -0.03801 -0.03826 -0.05905 D43 2.09016 -0.00015 0.00002 0.00304 0.00301 2.09318 D44 0.02080 0.00548 0.00041 0.03800 0.03826 0.05906 D45 -2.12366 -0.00578 -0.00037 -0.03193 -0.03223 -2.15590 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.06942 -0.00564 -0.00039 -0.03499 -0.03527 2.03415 D48 -2.06952 0.00564 0.00039 0.03499 0.03527 -2.03425 D49 2.09010 -0.00014 0.00002 0.00304 0.00302 2.09312 D50 -2.12362 -0.00578 -0.00037 -0.03194 -0.03225 -2.15587 D51 0.02063 0.00549 0.00041 0.03803 0.03829 0.05892 D52 -2.09021 0.00014 -0.00002 -0.00305 -0.00303 -2.09323 D53 -0.02074 -0.00549 -0.00041 -0.03804 -0.03830 -0.05903 D54 2.12351 0.00578 0.00037 0.03194 0.03224 2.15576 Item Value Threshold Converged? Maximum Force 0.043814 0.000450 NO RMS Force 0.010593 0.000300 NO Maximum Displacement 0.120398 0.001800 NO RMS Displacement 0.039841 0.001200 NO Predicted change in Energy=-1.469228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.148204 -1.957145 0.000005 2 6 0 -3.718483 -1.957170 -0.000020 3 6 0 -3.024812 -0.771446 0.000007 4 6 0 -3.740466 0.443960 0.000163 5 6 0 -5.126207 0.443972 0.000279 6 6 0 -5.841879 -0.771428 0.000226 7 6 0 -5.751473 -3.346518 -0.000206 8 6 0 -3.115251 -3.346535 -0.000161 9 1 0 -1.935797 -0.761842 -0.000098 10 1 0 -3.190687 1.385772 0.000193 11 1 0 -5.675986 1.385784 0.000460 12 1 0 -6.930895 -0.761789 0.000362 13 1 0 -6.437656 -3.444528 0.896397 14 1 0 -2.429266 -3.444760 0.896484 15 16 0 -4.433635 -4.453121 -0.000361 16 8 0 -4.433597 -5.263031 -1.242282 17 8 0 -4.433644 -5.263429 1.241300 18 1 0 -2.429163 -3.444542 -0.896750 19 1 0 -6.437627 -3.444258 -0.896861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429721 0.000000 3 C 2.432011 1.373725 0.000000 4 C 2.783349 2.401230 1.410452 0.000000 5 C 2.401217 2.783373 2.427572 1.385741 0.000000 6 C 1.373721 2.432036 2.817068 2.427572 1.410455 7 C 1.514692 2.462384 3.750423 4.290905 3.841714 8 C 2.462377 1.514669 2.576676 3.841711 4.290907 9 H 3.427580 2.146340 1.089057 2.170435 3.410675 10 H 3.873883 3.384351 2.163587 1.090536 2.152494 11 H 3.384335 3.873907 3.417948 2.152503 1.090535 12 H 2.146361 3.427613 3.906095 3.410670 2.170428 13 H 2.162987 3.226407 4.426781 4.816473 4.200399 14 H 3.226344 2.163036 2.881831 4.200569 4.816524 15 S 2.596248 2.596385 3.942018 4.945896 4.945824 16 O 3.603168 3.603238 4.868500 5.881653 5.881628 17 O 3.603183 3.603288 4.868627 5.881769 5.881684 18 H 3.226407 2.163041 2.881737 4.200525 4.816559 19 H 2.162981 3.226376 4.426692 4.816386 4.200359 6 7 8 9 10 6 C 0.000000 7 C 2.576676 0.000000 8 C 3.750424 2.636222 0.000000 9 H 3.906094 4.608680 2.841082 0.000000 10 H 3.417943 5.380725 4.732908 2.487368 0.000000 11 H 2.163581 4.732904 5.380725 4.312923 2.485299 12 H 1.089059 2.841102 4.608693 4.995098 4.312908 13 H 2.881586 1.133292 3.442643 5.316694 5.888786 14 H 4.426727 3.442494 1.133223 2.871483 4.971634 15 S 3.941829 1.720834 1.721241 4.456986 5.969723 16 O 4.868427 2.636773 2.637017 5.295538 6.877147 17 O 4.868416 2.636771 2.637019 5.295714 6.877294 18 H 4.426820 3.442549 1.133223 2.871283 4.971555 19 H 2.881615 1.133292 3.442646 5.316579 5.888678 11 12 13 14 15 11 H 0.000000 12 H 2.487341 0.000000 13 H 4.971394 2.871107 0.000000 14 H 5.888820 5.316581 4.008389 0.000000 15 S 5.969610 4.456707 2.416099 2.416323 0.000000 16 O 6.877112 5.295455 3.449225 3.449315 1.482674 17 O 6.877146 5.295372 2.728264 2.728367 1.482674 18 H 5.888879 5.316725 4.391286 1.793234 2.416330 19 H 4.971377 2.871230 1.793259 4.391247 2.416093 16 17 18 19 16 O 0.000000 17 O 2.483582 0.000000 18 H 2.728379 3.449283 0.000000 19 H 2.728257 3.449213 4.008465 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 0.719690 -0.714799 -0.000138 2 6 0 0.719760 0.714922 -0.000113 3 6 0 1.905529 1.408515 -0.000139 4 6 0 3.120888 0.692780 -0.000296 5 6 0 3.120808 -0.692961 -0.000412 6 6 0 1.905361 -1.408553 -0.000359 7 6 0 -0.669723 -1.317976 0.000073 8 6 0 -0.669565 1.318246 0.000028 9 1 0 1.915205 2.497529 -0.000035 10 1 0 4.062737 1.242497 -0.000326 11 1 0 4.062584 -1.242802 -0.000593 12 1 0 1.914928 -2.497569 -0.000494 13 1 0 -0.767778 -2.004152 -0.896530 14 1 0 -0.767745 2.004237 -0.896617 15 16 0 -1.776239 -0.000065 0.000228 16 8 0 -2.586149 0.000026 1.242149 17 8 0 -2.586547 -0.000020 -1.241433 18 1 0 -0.767527 2.004340 0.896617 19 1 0 -0.767508 -2.004124 0.896728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5582460 0.6701788 0.5970194 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 340.5277074051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.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) = -0.940782595886E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.006641610 -0.021795766 0.000001154 2 6 -0.006632632 -0.021801215 -0.000008856 3 6 0.007135524 0.007767565 0.000001480 4 6 0.003477421 0.001291537 -0.000001572 5 6 -0.003479289 0.001289179 0.000006315 6 6 -0.007134813 0.007771080 -0.000000970 7 6 -0.024217661 0.030679881 0.000006088 8 6 0.024049079 0.030558288 0.000004683 9 1 0.000342745 0.000612942 0.000001569 10 1 0.000055345 -0.000351580 -0.000000072 11 1 -0.000054037 -0.000351042 -0.000001823 12 1 -0.000340741 0.000611099 -0.000002072 13 1 0.004958431 -0.002182657 -0.008496543 14 1 -0.004950727 -0.002177508 -0.008487413 15 16 0.000149255 -0.068192493 -0.000010893 16 8 -0.000002937 0.020314811 0.017858912 17 8 -0.000001992 0.020320637 -0.017852257 18 1 -0.004952296 -0.002180199 0.008486360 19 1 0.004957716 -0.002184561 0.008495911 ------------------------------------------------------------------- Cartesian Forces: Max 0.068192493 RMS 0.013796032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026055983 RMS 0.005449503 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= -1.89D-02 DEPred=-1.47D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3054D-01 Trust test= 1.29D+00 RLast= 2.77D-01 DXMaxT set to 8.31D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02025 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04457 Eigenvalues --- 0.05736 0.06849 0.08061 0.08221 0.08906 Eigenvalues --- 0.09774 0.09783 0.09937 0.11252 0.12200 Eigenvalues --- 0.12783 0.15751 0.15991 0.16000 0.16000 Eigenvalues --- 0.16004 0.21838 0.22000 0.22584 0.24088 Eigenvalues --- 0.24657 0.29993 0.33654 0.33678 0.33804 Eigenvalues --- 0.33811 0.35217 0.36652 0.37230 0.37230 Eigenvalues --- 0.37230 0.37659 0.41941 0.43709 0.46192 Eigenvalues --- 0.47668 0.50427 0.60394 0.82659 0.87694 Eigenvalues --- 1.11930 RFO step: Lambda=-6.27776915D-03 EMin= 1.62578013D-02 Quartic linear search produced a step of 0.51697. Iteration 1 RMS(Cart)= 0.01705075 RMS(Int)= 0.00046762 Iteration 2 RMS(Cart)= 0.00051297 RMS(Int)= 0.00024051 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70178 0.00170 -0.04077 0.02426 -0.01616 2.68563 R2 2.59596 0.01153 -0.00934 0.04073 0.03142 2.62738 R3 2.86235 -0.01088 -0.05186 -0.00454 -0.05628 2.80607 R4 2.59596 0.01153 -0.00933 0.04073 0.03142 2.62739 R5 2.86231 -0.01087 -0.05182 -0.00459 -0.05629 2.80602 R6 2.66537 0.00110 0.00017 0.00412 0.00425 2.66962 R7 2.05802 0.00035 -0.00229 0.00231 0.00001 2.05803 R8 2.61867 0.00411 -0.00329 0.01487 0.01153 2.63020 R9 2.06081 -0.00028 -0.00243 -0.00033 -0.00276 2.05806 R10 2.66537 0.00110 0.00017 0.00411 0.00425 2.66962 R11 2.06081 -0.00028 -0.00243 -0.00033 -0.00276 2.05806 R12 2.05802 0.00035 -0.00230 0.00230 0.00001 2.05803 R13 2.14161 -0.00954 -0.01766 -0.01982 -0.03748 2.10413 R14 3.25190 0.01874 0.03579 0.03620 0.07176 3.32367 R15 2.14161 -0.00954 -0.01766 -0.01982 -0.03748 2.10413 R16 2.14148 -0.00952 -0.01765 -0.01979 -0.03744 2.10404 R17 3.25267 0.01856 0.03571 0.03605 0.07154 3.32422 R18 2.14148 -0.00952 -0.01765 -0.01979 -0.03744 2.10404 R19 2.80185 -0.02606 -0.01866 -0.03124 -0.04990 2.75195 R20 2.80185 -0.02606 -0.01866 -0.03124 -0.04990 2.75195 A1 2.10015 -0.00110 0.00522 -0.00507 0.00007 2.10022 A2 1.98042 0.00541 0.01909 0.00655 0.02606 2.00648 A3 2.20262 -0.00432 -0.02431 -0.00148 -0.02614 2.17648 A4 2.10011 -0.00110 0.00521 -0.00505 0.00008 2.10019 A5 1.98043 0.00543 0.01909 0.00654 0.02605 2.00648 A6 2.20264 -0.00433 -0.02429 -0.00149 -0.02613 2.17651 A7 2.08010 0.00040 -0.00009 -0.00010 -0.00010 2.08001 A8 2.10895 0.00043 0.00001 0.00573 0.00570 2.11465 A9 2.09414 -0.00083 0.00007 -0.00564 -0.00561 2.08853 A10 2.10296 0.00070 -0.00513 0.00515 0.00002 2.10298 A11 2.08105 -0.00058 0.00127 -0.00372 -0.00244 2.07861 A12 2.09917 -0.00012 0.00386 -0.00143 0.00243 2.10160 A13 2.10296 0.00070 -0.00513 0.00515 0.00002 2.10298 A14 2.09919 -0.00012 0.00384 -0.00144 0.00241 2.10160 A15 2.08104 -0.00058 0.00128 -0.00371 -0.00243 2.07861 A16 2.08009 0.00040 -0.00009 -0.00009 -0.00009 2.07999 A17 2.10898 0.00043 0.00000 0.00572 0.00568 2.11466 A18 2.09412 -0.00083 0.00009 -0.00564 -0.00559 2.08853 A19 1.89691 0.00314 0.00340 0.02774 0.03098 1.92789 A20 1.85965 -0.00375 -0.01114 -0.00649 -0.01739 1.84226 A21 1.89690 0.00314 0.00339 0.02774 0.03097 1.92788 A22 1.99121 -0.00043 0.00809 -0.02181 -0.01368 1.97753 A23 1.82545 -0.00112 -0.01161 -0.00024 -0.01267 1.81278 A24 1.99120 -0.00044 0.00809 -0.02181 -0.01368 1.97752 A25 1.89707 0.00312 0.00340 0.02768 0.03093 1.92800 A26 1.85946 -0.00371 -0.01113 -0.00643 -0.01732 1.84213 A27 1.89708 0.00312 0.00341 0.02769 0.03094 1.92801 A28 1.99109 -0.00044 0.00807 -0.02178 -0.01367 1.97741 A29 1.82557 -0.00111 -0.01159 -0.00027 -0.01267 1.81289 A30 1.99110 -0.00044 0.00807 -0.02178 -0.01367 1.97743 A31 1.74482 -0.00338 -0.01591 -0.00017 -0.01740 1.72742 A32 1.92983 -0.00069 -0.00626 -0.00945 -0.01620 1.91363 A33 1.92983 -0.00069 -0.00626 -0.00945 -0.01620 1.91363 A34 1.92972 -0.00069 -0.00624 -0.00943 -0.01615 1.91356 A35 1.92972 -0.00069 -0.00624 -0.00943 -0.01616 1.91356 A36 1.98551 0.00504 0.03516 0.03295 0.06842 2.05393 D1 -0.00014 0.00000 0.00003 0.00004 0.00007 -0.00007 D2 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D3 3.14147 0.00000 0.00002 0.00004 0.00005 3.14152 D4 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D5 0.00012 0.00000 -0.00003 -0.00003 -0.00006 0.00006 D6 -3.14147 0.00000 -0.00003 -0.00003 -0.00006 -3.14153 D7 -3.14149 0.00000 -0.00002 -0.00002 -0.00004 -3.14153 D8 0.00010 0.00000 -0.00002 -0.00002 -0.00004 0.00007 D9 2.15315 -0.00096 0.00507 -0.01411 -0.00934 2.14380 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -2.15308 0.00096 -0.00506 0.01410 0.00933 -2.14375 D12 -0.98843 -0.00096 0.00505 -0.01412 -0.00937 -0.99779 D13 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D14 0.98853 0.00096 -0.00508 0.01409 0.00931 0.99784 D15 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D16 -3.14150 0.00000 -0.00002 -0.00002 -0.00005 -3.14155 D17 -3.14158 0.00000 0.00001 -0.00001 0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15288 0.00095 -0.00505 0.01407 0.00932 -2.14356 D20 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D21 2.15304 -0.00095 0.00505 -0.01408 -0.00932 2.14371 D22 0.98878 0.00095 -0.00507 0.01404 0.00927 0.99805 D23 -3.14145 0.00000 -0.00002 -0.00004 -0.00005 -3.14151 D24 -0.98849 -0.00095 0.00503 -0.01410 -0.00937 -0.99786 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00000 0.00001 -3.14159 D27 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D28 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 D29 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D30 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D31 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D32 -0.00006 0.00000 0.00003 0.00001 0.00003 -0.00003 D33 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00002 D34 3.14155 0.00000 0.00002 0.00000 0.00003 3.14157 D35 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D36 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.03410 0.00277 0.01822 0.01441 0.03246 -2.00164 D39 2.03413 -0.00277 -0.01822 -0.01441 -0.03246 2.00167 D40 -2.09316 -0.00109 -0.00156 -0.01710 -0.01859 -2.11175 D41 2.15591 0.00168 0.01666 -0.00269 0.01387 2.16978 D42 -0.05905 -0.00385 -0.01978 -0.03151 -0.05105 -0.11010 D43 2.09318 0.00109 0.00156 0.01710 0.01859 2.11176 D44 0.05906 0.00385 0.01978 0.03151 0.05105 0.11011 D45 -2.15590 -0.00168 -0.01666 0.00269 -0.01388 -2.16977 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.03415 -0.00277 -0.01823 -0.01443 -0.03249 2.00166 D48 -2.03425 0.00277 0.01823 0.01443 0.03250 -2.00175 D49 2.09312 0.00109 0.00156 0.01709 0.01858 2.11170 D50 -2.15587 -0.00168 -0.01667 0.00266 -0.01391 -2.16978 D51 0.05892 0.00386 0.01980 0.03152 0.05107 0.10999 D52 -2.09323 -0.00109 -0.00156 -0.01709 -0.01858 -2.11182 D53 -0.05903 -0.00386 -0.01980 -0.03152 -0.05108 -0.11011 D54 2.15576 0.00168 0.01667 -0.00266 0.01391 2.16966 Item Value Threshold Converged? Maximum Force 0.026056 0.000450 NO RMS Force 0.005450 0.000300 NO Maximum Displacement 0.074928 0.001800 NO RMS Displacement 0.016956 0.001200 NO Predicted change in Energy=-6.292258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143939 -1.981242 0.000000 2 6 0 -3.722767 -1.981273 -0.000043 3 6 0 -3.020600 -0.781254 0.000024 4 6 0 -3.737413 0.436083 0.000187 5 6 0 -5.129253 0.436100 0.000278 6 6 0 -5.846094 -0.781222 0.000195 7 6 0 -5.770647 -3.327419 -0.000181 8 6 0 -3.096127 -3.327454 -0.000186 9 1 0 -1.931649 -0.765531 -0.000049 10 1 0 -3.186083 1.375299 0.000239 11 1 0 -5.680558 1.375329 0.000434 12 1 0 -6.935041 -0.765477 0.000287 13 1 0 -6.447639 -3.441693 0.876410 14 1 0 -2.419283 -3.441901 0.876439 15 16 0 -4.433593 -4.470089 -0.000361 16 8 0 -4.433595 -5.223396 -1.246652 17 8 0 -4.433593 -5.223779 1.245699 18 1 0 -2.419209 -3.441697 -0.876779 19 1 0 -6.447643 -3.441437 -0.876804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421172 0.000000 3 C 2.438963 1.390354 0.000000 4 C 2.796744 2.417400 1.412703 0.000000 5 C 2.417387 2.796765 2.434825 1.391841 0.000000 6 C 1.390348 2.438983 2.825494 2.434824 1.412705 7 C 1.484909 2.450698 3.747761 4.277615 3.817782 8 C 2.450678 1.484884 2.547319 3.817782 4.277609 9 H 3.434641 2.164747 1.089064 2.169022 3.415932 10 H 3.885815 3.399206 2.162893 1.089077 2.158241 11 H 3.399195 3.885836 3.424359 2.158240 1.089077 12 H 2.164747 3.434657 3.914474 3.415930 2.169022 13 H 2.144911 3.213397 4.426125 4.811469 4.188439 14 H 3.213320 2.144931 2.865088 4.188562 4.811496 15 S 2.588233 2.588335 3.950196 4.955319 4.955263 16 O 3.545461 3.545514 4.825286 5.836864 5.836838 17 O 3.545477 3.545560 4.825379 5.836952 5.836887 18 H 3.213382 2.144940 2.865032 4.188545 4.811536 19 H 2.144901 3.213369 4.426063 4.811406 4.188403 6 7 8 9 10 6 C 0.000000 7 C 2.547314 0.000000 8 C 3.747748 2.674520 0.000000 9 H 3.914476 4.615319 2.814152 0.000000 10 H 3.424360 5.366146 4.703613 2.481281 0.000000 11 H 2.162896 4.703611 5.366140 4.317129 2.494475 12 H 1.089061 2.814136 4.615300 5.003392 4.317129 13 H 2.864910 1.113458 3.466137 5.322047 5.882926 14 H 4.426065 3.466008 1.113413 2.858142 4.955918 15 S 3.950050 1.758809 1.759099 4.470287 5.977025 16 O 4.825214 2.633652 2.633837 5.261778 6.830358 17 O 4.825220 2.633651 2.633837 5.261899 6.830467 18 H 4.426144 3.466066 1.113411 2.858012 4.955876 19 H 2.864914 1.113459 3.466138 5.321971 5.882850 11 12 13 14 15 11 H 0.000000 12 H 2.481286 0.000000 13 H 4.955749 2.857846 0.000000 14 H 5.882943 5.321933 4.028356 0.000000 15 S 5.976942 4.470056 2.425429 2.425570 0.000000 16 O 6.830323 5.261666 3.426110 3.426178 1.456267 17 O 6.830362 5.261631 2.714515 2.714569 1.456267 18 H 5.882996 5.322043 4.393395 1.753219 2.425580 19 H 4.955725 2.857903 1.753214 4.393353 2.425423 16 17 18 19 16 O 0.000000 17 O 2.492351 0.000000 18 H 2.714592 3.426145 0.000000 19 H 2.714508 3.426100 4.028434 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 0.694762 -0.710536 -0.000132 2 6 0 0.694815 0.710636 -0.000088 3 6 0 1.894875 1.412733 -0.000156 4 6 0 3.112170 0.695848 -0.000318 5 6 0 3.112105 -0.695993 -0.000410 6 6 0 1.894739 -1.412762 -0.000327 7 6 0 -0.651453 -1.337163 0.000050 8 6 0 -0.651329 1.337357 0.000054 9 1 0 1.910663 2.501682 -0.000082 10 1 0 4.051418 1.247121 -0.000370 11 1 0 4.051301 -1.247354 -0.000565 12 1 0 1.910421 -2.501710 -0.000418 13 1 0 -0.765766 -2.014149 -0.876541 14 1 0 -0.765736 2.014207 -0.876571 15 16 0 -1.794043 -0.000041 0.000229 16 8 0 -2.547350 0.000000 1.246521 17 8 0 -2.547734 0.000003 -1.245831 18 1 0 -0.765532 2.014281 0.876648 19 1 0 -0.765511 -2.014153 0.876673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5339582 0.6774221 0.6016975 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 341.1272383184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000002 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) = -0.100760771264 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 0.000429032 0.006316721 0.000002430 2 6 -0.000424877 0.006321706 -0.000002112 3 6 -0.003782349 0.005860572 0.000001489 4 6 0.002879879 -0.005622958 -0.000001378 5 6 -0.002880361 -0.005622752 0.000001981 6 6 0.003783569 0.005865524 -0.000000501 7 6 -0.009771050 0.003891490 0.000001045 8 6 0.009665514 0.003810360 0.000000942 9 1 -0.000818544 -0.000615745 0.000000686 10 1 -0.000268062 0.000049533 0.000000099 11 1 0.000267760 0.000049369 -0.000000758 12 1 0.000817897 -0.000615336 -0.000001187 13 1 0.000277574 -0.001937002 -0.000596089 14 1 -0.000270160 -0.001933836 -0.000589683 15 16 0.000089776 -0.022114414 -0.000003349 16 8 -0.000000855 0.005083177 0.005491109 17 8 -0.000000631 0.005084905 -0.005489438 18 1 -0.000271083 -0.001934205 0.000588997 19 1 0.000276970 -0.001937107 0.000595717 ------------------------------------------------------------------- Cartesian Forces: Max 0.022114414 RMS 0.004384893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007948658 RMS 0.002037393 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= -6.68D-03 DEPred=-6.29D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.3968D+00 7.4412D-01 Trust test= 1.06D+00 RLast= 2.48D-01 DXMaxT set to 8.31D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01687 0.02011 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04425 Eigenvalues --- 0.05705 0.06864 0.08031 0.08142 0.08586 Eigenvalues --- 0.09021 0.09647 0.09877 0.11702 0.12327 Eigenvalues --- 0.12485 0.15480 0.16000 0.16000 0.16001 Eigenvalues --- 0.16042 0.21874 0.22000 0.22651 0.24099 Eigenvalues --- 0.24663 0.30126 0.33654 0.33680 0.33804 Eigenvalues --- 0.33898 0.35278 0.36857 0.37230 0.37230 Eigenvalues --- 0.37230 0.38303 0.41950 0.44849 0.46543 Eigenvalues --- 0.47669 0.51709 0.61515 0.80080 0.87694 Eigenvalues --- 1.11870 RFO step: Lambda=-1.15593675D-03 EMin= 1.62057451D-02 Quartic linear search produced a step of 0.17369. Iteration 1 RMS(Cart)= 0.00667006 RMS(Int)= 0.00010850 Iteration 2 RMS(Cart)= 0.00007340 RMS(Int)= 0.00008875 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68563 0.00194 -0.00281 -0.00237 -0.00518 2.68045 R2 2.62738 -0.00105 0.00546 -0.00678 -0.00133 2.62605 R3 2.80607 0.00707 -0.00978 0.01638 0.00660 2.81267 R4 2.62739 -0.00105 0.00546 -0.00679 -0.00134 2.62605 R5 2.80602 0.00708 -0.00978 0.01637 0.00659 2.81262 R6 2.66962 -0.00636 0.00074 -0.01667 -0.01593 2.65370 R7 2.05803 -0.00083 0.00000 -0.00333 -0.00333 2.05470 R8 2.63020 -0.00046 0.00200 -0.00316 -0.00116 2.62904 R9 2.05806 -0.00009 -0.00048 -0.00065 -0.00113 2.05693 R10 2.66962 -0.00636 0.00074 -0.01667 -0.01593 2.65370 R11 2.05806 -0.00009 -0.00048 -0.00065 -0.00113 2.05692 R12 2.05803 -0.00083 0.00000 -0.00333 -0.00333 2.05470 R13 2.10413 -0.00044 -0.00651 -0.00114 -0.00765 2.09648 R14 3.32367 0.00795 0.01246 0.01720 0.02966 3.35333 R15 2.10413 -0.00044 -0.00651 -0.00114 -0.00765 2.09648 R16 2.10404 -0.00043 -0.00650 -0.00111 -0.00762 2.09643 R17 3.32422 0.00784 0.01243 0.01710 0.02953 3.35374 R18 2.10404 -0.00043 -0.00650 -0.00112 -0.00762 2.09642 R19 2.75195 -0.00733 -0.00867 -0.00882 -0.01749 2.73446 R20 2.75195 -0.00733 -0.00867 -0.00882 -0.01749 2.73446 A1 2.10022 -0.00112 0.00001 -0.00224 -0.00222 2.09800 A2 2.00648 0.00060 0.00453 0.00201 0.00652 2.01300 A3 2.17648 0.00051 -0.00454 0.00023 -0.00430 2.17218 A4 2.10019 -0.00112 0.00001 -0.00223 -0.00221 2.09798 A5 2.00648 0.00061 0.00452 0.00201 0.00652 2.01301 A6 2.17651 0.00050 -0.00454 0.00022 -0.00431 2.17220 A7 2.08001 0.00052 -0.00002 0.00207 0.00205 2.08206 A8 2.11465 -0.00088 0.00099 -0.00593 -0.00494 2.10971 A9 2.08853 0.00036 -0.00097 0.00385 0.00288 2.09141 A10 2.10298 0.00060 0.00000 0.00016 0.00016 2.10314 A11 2.07861 -0.00003 -0.00042 0.00174 0.00132 2.07992 A12 2.10160 -0.00056 0.00042 -0.00190 -0.00148 2.10012 A13 2.10298 0.00060 0.00000 0.00016 0.00016 2.10314 A14 2.10160 -0.00056 0.00042 -0.00190 -0.00148 2.10012 A15 2.07861 -0.00003 -0.00042 0.00174 0.00132 2.07993 A16 2.07999 0.00052 -0.00002 0.00207 0.00206 2.08205 A17 2.11466 -0.00088 0.00099 -0.00593 -0.00494 2.10972 A18 2.08853 0.00036 -0.00097 0.00385 0.00288 2.09141 A19 1.92789 0.00131 0.00538 0.01195 0.01724 1.94513 A20 1.84226 -0.00039 -0.00302 -0.00100 -0.00393 1.83833 A21 1.92788 0.00131 0.00538 0.01195 0.01724 1.94512 A22 1.97753 -0.00102 -0.00238 -0.01134 -0.01374 1.96379 A23 1.81278 -0.00006 -0.00220 0.00101 -0.00169 1.81109 A24 1.97752 -0.00102 -0.00238 -0.01134 -0.01374 1.96378 A25 1.92800 0.00130 0.00537 0.01192 0.01720 1.94520 A26 1.84213 -0.00037 -0.00301 -0.00097 -0.00389 1.83824 A27 1.92801 0.00130 0.00537 0.01192 0.01720 1.94522 A28 1.97741 -0.00102 -0.00238 -0.01132 -0.01372 1.96370 A29 1.81289 -0.00006 -0.00220 0.00099 -0.00172 1.81118 A30 1.97743 -0.00102 -0.00237 -0.01132 -0.01372 1.96371 A31 1.72742 -0.00046 -0.00302 -0.00204 -0.00522 1.72220 A32 1.91363 -0.00023 -0.00281 -0.00273 -0.00564 1.90800 A33 1.91363 -0.00023 -0.00281 -0.00273 -0.00563 1.90800 A34 1.91356 -0.00023 -0.00281 -0.00271 -0.00561 1.90795 A35 1.91356 -0.00023 -0.00281 -0.00272 -0.00562 1.90794 A36 2.05393 0.00109 0.01188 0.01067 0.02262 2.07655 D1 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00002 D2 3.14154 0.00000 0.00001 0.00002 0.00002 3.14156 D3 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D4 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D5 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00001 D6 -3.14153 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D7 -3.14153 0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D8 0.00007 0.00000 -0.00001 -0.00003 -0.00004 0.00003 D9 2.14380 -0.00072 -0.00162 -0.00753 -0.00931 2.13450 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -2.14375 0.00072 0.00162 0.00752 0.00929 -2.13446 D12 -0.99779 -0.00072 -0.00163 -0.00754 -0.00932 -1.00711 D13 -3.14158 0.00000 -0.00001 -0.00002 -0.00002 3.14159 D14 0.99784 0.00072 0.00162 0.00751 0.00928 1.00712 D15 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D16 -3.14155 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D17 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -2.14356 0.00072 0.00162 0.00749 0.00926 -2.13430 D20 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D21 2.14371 -0.00072 -0.00162 -0.00751 -0.00928 2.13444 D22 0.99805 0.00072 0.00161 0.00747 0.00923 1.00728 D23 -3.14151 0.00000 -0.00001 -0.00003 -0.00004 -3.14155 D24 -0.99786 -0.00072 -0.00163 -0.00753 -0.00931 -1.00717 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D34 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.00164 0.00054 0.00564 0.00490 0.01050 -1.99114 D39 2.00167 -0.00054 -0.00564 -0.00490 -0.01050 1.99117 D40 -2.11175 -0.00077 -0.00323 -0.00747 -0.01064 -2.12239 D41 2.16978 -0.00022 0.00241 -0.00258 -0.00014 2.16964 D42 -0.11010 -0.00131 -0.00887 -0.01237 -0.02114 -0.13124 D43 2.11176 0.00077 0.00323 0.00748 0.01064 2.12241 D44 0.11011 0.00131 0.00887 0.01237 0.02114 0.13125 D45 -2.16977 0.00022 -0.00241 0.00258 0.00014 -2.16963 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D47 2.00166 -0.00054 -0.00564 -0.00490 -0.01051 1.99115 D48 -2.00175 0.00054 0.00564 0.00491 0.01052 -1.99123 D49 2.11170 0.00077 0.00323 0.00747 0.01064 2.12234 D50 -2.16978 0.00022 -0.00242 0.00257 0.00013 -2.16965 D51 0.10999 0.00131 0.00887 0.01238 0.02115 0.13115 D52 -2.11182 -0.00077 -0.00323 -0.00747 -0.01064 -2.12245 D53 -0.11011 -0.00131 -0.00887 -0.01238 -0.02115 -0.13126 D54 2.16966 -0.00022 0.00242 -0.00256 -0.00012 2.16954 Item Value Threshold Converged? Maximum Force 0.007949 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.020427 0.001800 NO RMS Displacement 0.006646 0.001200 NO Predicted change in Energy=-7.344081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.142582 -1.976636 -0.000003 2 6 0 -3.724149 -1.976673 -0.000057 3 6 0 -3.024990 -0.775717 0.000041 4 6 0 -3.737714 0.434247 0.000208 5 6 0 -5.128942 0.434275 0.000280 6 6 0 -5.841711 -0.775663 0.000170 7 6 0 -5.779558 -3.321850 -0.000164 8 6 0 -3.087252 -3.321892 -0.000207 9 1 0 -1.937763 -0.762984 -0.000007 10 1 0 -3.188069 1.373755 0.000279 11 1 0 -5.678547 1.373805 0.000412 12 1 0 -6.928935 -0.762892 0.000225 13 1 0 -6.451781 -3.452489 0.872670 14 1 0 -2.415125 -3.452665 0.872645 15 16 0 -4.433567 -4.478215 -0.000358 16 8 0 -4.433596 -5.212688 -1.247114 17 8 0 -4.433551 -5.213057 1.246181 18 1 0 -2.415081 -3.452468 -0.873052 19 1 0 -6.451814 -3.452247 -0.873011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418433 0.000000 3 C 2.434420 1.389647 0.000000 4 C 2.790342 2.410958 1.404275 0.000000 5 C 2.410949 2.790361 2.427076 1.391228 0.000000 6 C 1.389646 2.434438 2.816721 2.427073 1.404275 7 C 1.488402 2.456462 3.751058 4.275207 3.812057 8 C 2.456439 1.488372 2.546936 3.812044 4.275194 9 H 3.426925 2.159680 1.087301 2.161755 3.408380 10 H 3.878819 3.393044 2.155650 1.088478 2.156296 11 H 3.393039 3.878837 3.414940 2.156294 1.088477 12 H 2.159683 3.426940 3.903967 3.408377 2.161755 13 H 2.157244 3.221748 4.435030 4.820173 4.197368 14 H 3.221676 2.157245 2.880872 4.197436 4.820179 15 S 2.600116 2.600190 3.961387 4.961502 4.961462 16 O 3.539771 3.539810 4.819365 5.824769 5.824748 17 O 3.539791 3.539850 4.819429 5.824833 5.824791 18 H 3.221732 2.157256 2.880847 4.197440 4.820220 19 H 2.157234 3.221726 4.434992 4.820133 4.197341 6 7 8 9 10 6 C 0.000000 7 C 2.546946 0.000000 8 C 3.751042 2.692305 0.000000 9 H 3.903968 4.615971 2.805234 0.000000 10 H 3.414939 5.363257 4.696729 2.475665 0.000000 11 H 2.155652 4.696742 5.363243 4.308055 2.490478 12 H 1.087300 2.805234 4.615951 4.991172 4.308055 13 H 2.880770 1.109410 3.478365 5.326478 5.891138 14 H 4.434979 3.478263 1.109382 2.867714 4.965158 15 S 3.961283 1.774506 1.774725 4.475711 5.983045 16 O 4.819304 2.634723 2.634867 5.252078 6.818252 17 O 4.819327 2.634724 2.634864 5.252151 6.818327 18 H 4.435042 3.478319 1.109380 2.867641 4.965144 19 H 2.880758 1.109411 3.478369 5.326437 5.891091 11 12 13 14 15 11 H 0.000000 12 H 2.475671 0.000000 13 H 4.965062 2.867537 0.000000 14 H 5.891140 5.326394 4.036656 0.000000 15 S 5.982986 4.475543 2.426413 2.426520 0.000000 16 O 6.818219 5.251976 3.415385 3.415448 1.447014 17 O 6.818263 5.251982 2.704138 2.704173 1.447014 18 H 5.891186 5.326473 4.398010 1.745697 2.426529 19 H 4.965036 2.867544 1.745681 4.397973 2.426408 16 17 18 19 16 O 0.000000 17 O 2.493294 0.000000 18 H 2.704200 3.415412 0.000000 19 H 2.704128 3.415378 4.036733 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 0.697474 -0.709179 -0.000127 2 6 0 0.697513 0.709254 -0.000073 3 6 0 1.898507 1.408349 -0.000170 4 6 0 3.108433 0.695560 -0.000338 5 6 0 3.108386 -0.695669 -0.000409 6 6 0 1.898409 -1.408372 -0.000300 7 6 0 -0.647774 -1.346082 0.000034 8 6 0 -0.647671 1.346223 0.000077 9 1 0 1.911299 2.495575 -0.000122 10 1 0 4.047970 1.245154 -0.000409 11 1 0 4.047887 -1.245324 -0.000542 12 1 0 1.911122 -2.495598 -0.000354 13 1 0 -0.778449 -2.018299 -0.872800 14 1 0 -0.778408 2.018357 -0.872775 15 16 0 -1.804067 -0.000030 0.000228 16 8 0 -2.538540 -0.000019 1.246984 17 8 0 -2.538908 0.000026 -1.246311 18 1 0 -0.778212 2.018401 0.872923 19 1 0 -0.778207 -2.018332 0.872881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5310937 0.6778627 0.6018991 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 341.2297554876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 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) = -0.101557625659 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 -0.000929587 -0.000344457 -0.000000565 2 6 0.000926805 -0.000337804 0.000000307 3 6 0.000472410 0.002399292 0.000000767 4 6 0.002829531 -0.000054478 -0.000000387 5 6 -0.002829041 -0.000053871 -0.000000565 6 6 -0.000470435 0.002398562 0.000000814 7 6 -0.002334519 0.000128581 -0.000000394 8 6 0.002263542 0.000064829 0.000000404 9 1 0.000602514 -0.000540422 -0.000000124 10 1 -0.000041049 0.000783387 0.000000335 11 1 0.000040700 0.000783240 0.000000318 12 1 -0.000602867 -0.000540237 -0.000000295 13 1 -0.000198220 -0.000371247 0.000598113 14 1 0.000203236 -0.000369869 0.000600721 15 16 0.000064076 -0.002843479 -0.000000386 16 8 -0.000000398 -0.000180602 0.000348014 17 8 -0.000000458 -0.000180445 -0.000348007 18 1 0.000202519 -0.000369579 -0.000601268 19 1 -0.000198757 -0.000371401 -0.000597802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843479 RMS 0.000969767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103339 RMS 0.000749752 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 3 4 5 6 DE= -7.97D-04 DEPred=-7.34D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 1.3968D+00 2.9204D-01 Trust test= 1.09D+00 RLast= 9.73D-02 DXMaxT set to 8.31D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04414 Eigenvalues --- 0.05685 0.06851 0.07921 0.08059 0.08164 Eigenvalues --- 0.09070 0.09612 0.09897 0.11767 0.12376 Eigenvalues --- 0.12395 0.15398 0.15980 0.16000 0.16000 Eigenvalues --- 0.16012 0.21792 0.22000 0.22723 0.24105 Eigenvalues --- 0.24664 0.29605 0.33654 0.33680 0.33804 Eigenvalues --- 0.33949 0.35303 0.36982 0.37230 0.37230 Eigenvalues --- 0.37230 0.38142 0.41934 0.45687 0.46244 Eigenvalues --- 0.47664 0.50138 0.60134 0.81574 0.87694 Eigenvalues --- 1.11876 RFO step: Lambda=-1.29019237D-04 EMin= 1.61893701D-02 Quartic linear search produced a step of 0.10585. Iteration 1 RMS(Cart)= 0.00309494 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68045 0.00263 -0.00055 0.00434 0.00379 2.68424 R2 2.62605 0.00262 -0.00014 0.00471 0.00457 2.63062 R3 2.81267 0.00243 0.00070 0.00331 0.00401 2.81668 R4 2.62605 0.00262 -0.00014 0.00471 0.00457 2.63063 R5 2.81262 0.00244 0.00070 0.00333 0.00403 2.81664 R6 2.65370 0.00079 -0.00169 0.00230 0.00062 2.65431 R7 2.05470 0.00060 -0.00035 0.00184 0.00149 2.05619 R8 2.62904 0.00310 -0.00012 0.00669 0.00657 2.63561 R9 2.05693 0.00066 -0.00012 0.00200 0.00188 2.05880 R10 2.65370 0.00079 -0.00169 0.00230 0.00062 2.65431 R11 2.05692 0.00066 -0.00012 0.00200 0.00188 2.05880 R12 2.05470 0.00060 -0.00035 0.00184 0.00149 2.05619 R13 2.09648 0.00063 -0.00081 0.00097 0.00016 2.09664 R14 3.35333 0.00242 0.00314 0.00462 0.00776 3.36109 R15 2.09648 0.00063 -0.00081 0.00097 0.00016 2.09664 R16 2.09643 0.00064 -0.00081 0.00098 0.00018 2.09660 R17 3.35374 0.00234 0.00313 0.00455 0.00768 3.36142 R18 2.09642 0.00064 -0.00081 0.00098 0.00018 2.09660 R19 2.73446 -0.00021 -0.00185 -0.00054 -0.00239 2.73207 R20 2.73446 -0.00021 -0.00185 -0.00054 -0.00239 2.73207 A1 2.09800 -0.00028 -0.00024 -0.00060 -0.00083 2.09717 A2 2.01300 -0.00016 0.00069 0.00017 0.00086 2.01386 A3 2.17218 0.00045 -0.00046 0.00043 -0.00002 2.17215 A4 2.09798 -0.00028 -0.00023 -0.00059 -0.00083 2.09715 A5 2.01301 -0.00016 0.00069 0.00017 0.00086 2.01386 A6 2.17220 0.00044 -0.00046 0.00042 -0.00003 2.17217 A7 2.08206 0.00027 0.00022 0.00117 0.00139 2.08345 A8 2.10971 -0.00070 -0.00052 -0.00435 -0.00487 2.10484 A9 2.09141 0.00043 0.00031 0.00318 0.00348 2.09489 A10 2.10314 0.00002 0.00002 -0.00058 -0.00056 2.10258 A11 2.07992 0.00044 0.00014 0.00318 0.00332 2.08324 A12 2.10012 -0.00045 -0.00016 -0.00260 -0.00275 2.09737 A13 2.10314 0.00001 0.00002 -0.00058 -0.00056 2.10258 A14 2.10012 -0.00045 -0.00016 -0.00260 -0.00275 2.09737 A15 2.07993 0.00044 0.00014 0.00317 0.00331 2.08324 A16 2.08205 0.00027 0.00022 0.00118 0.00139 2.08344 A17 2.10972 -0.00070 -0.00052 -0.00435 -0.00488 2.10485 A18 2.09141 0.00043 0.00031 0.00318 0.00348 2.09490 A19 1.94513 0.00014 0.00182 0.00142 0.00324 1.94837 A20 1.83833 0.00009 -0.00042 -0.00043 -0.00083 1.83749 A21 1.94512 0.00014 0.00182 0.00142 0.00324 1.94835 A22 1.96379 -0.00027 -0.00145 -0.00217 -0.00363 1.96016 A23 1.81109 0.00015 -0.00018 0.00196 0.00172 1.81281 A24 1.96378 -0.00027 -0.00145 -0.00217 -0.00363 1.96016 A25 1.94520 0.00014 0.00182 0.00141 0.00322 1.94842 A26 1.83824 0.00010 -0.00041 -0.00041 -0.00082 1.83742 A27 1.94522 0.00014 0.00182 0.00141 0.00322 1.94843 A28 1.96370 -0.00027 -0.00145 -0.00215 -0.00361 1.96009 A29 1.81118 0.00015 -0.00018 0.00194 0.00171 1.81288 A30 1.96371 -0.00027 -0.00145 -0.00215 -0.00361 1.96010 A31 1.72220 0.00013 -0.00055 0.00050 -0.00006 1.72214 A32 1.90800 0.00004 -0.00060 0.00017 -0.00043 1.90757 A33 1.90800 0.00004 -0.00060 0.00018 -0.00042 1.90757 A34 1.90795 0.00004 -0.00059 0.00018 -0.00042 1.90753 A35 1.90794 0.00004 -0.00059 0.00018 -0.00042 1.90753 A36 2.07655 -0.00024 0.00239 -0.00094 0.00145 2.07801 D1 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D2 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D3 3.14156 0.00000 0.00000 0.00001 0.00002 3.14158 D4 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D5 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D6 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 2.13450 -0.00018 -0.00099 -0.00211 -0.00311 2.13138 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -2.13446 0.00018 0.00098 0.00209 0.00309 -2.13137 D12 -1.00711 -0.00018 -0.00099 -0.00210 -0.00311 -1.01022 D13 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D14 1.00712 0.00018 0.00098 0.00210 0.00309 1.01021 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D19 -2.13430 0.00018 0.00098 0.00207 0.00306 -2.13123 D20 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 2.13444 -0.00018 -0.00098 -0.00209 -0.00309 2.13134 D22 1.00728 0.00018 0.00098 0.00207 0.00306 1.01035 D23 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D24 -1.00717 -0.00018 -0.00099 -0.00209 -0.00309 -1.01026 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99114 -0.00012 0.00111 -0.00048 0.00063 -1.99051 D39 1.99117 0.00012 -0.00111 0.00049 -0.00062 1.99055 D40 -2.12239 -0.00008 -0.00113 -0.00021 -0.00133 -2.12372 D41 2.16964 -0.00020 -0.00002 -0.00069 -0.00070 2.16894 D42 -0.13124 0.00004 -0.00224 0.00027 -0.00195 -0.13319 D43 2.12241 0.00008 0.00113 0.00022 0.00134 2.12374 D44 0.13125 -0.00004 0.00224 -0.00027 0.00196 0.13321 D45 -2.16963 0.00020 0.00002 0.00070 0.00071 -2.16892 D46 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D47 1.99115 0.00012 -0.00111 0.00048 -0.00063 1.99052 D48 -1.99123 -0.00012 0.00111 -0.00048 0.00064 -1.99060 D49 2.12234 0.00008 0.00113 0.00022 0.00134 2.12367 D50 -2.16965 0.00020 0.00001 0.00069 0.00070 -2.16895 D51 0.13115 -0.00004 0.00224 -0.00027 0.00197 0.13311 D52 -2.12245 -0.00008 -0.00113 -0.00021 -0.00132 -2.12378 D53 -0.13126 0.00004 -0.00224 0.00027 -0.00196 -0.13322 D54 2.16954 -0.00020 -0.00001 -0.00069 -0.00069 2.16885 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.012107 0.001800 NO RMS Displacement 0.003094 0.001200 NO Predicted change in Energy=-7.185960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143593 -1.975954 -0.000007 2 6 0 -3.723156 -1.975994 -0.000058 3 6 0 -3.023770 -0.772370 0.000051 4 6 0 -3.735974 0.438280 0.000215 5 6 0 -5.130678 0.438312 0.000272 6 6 0 -5.842934 -0.772308 0.000160 7 6 0 -5.782632 -3.322537 -0.000157 8 6 0 -3.084198 -3.322593 -0.000216 9 1 0 -1.935712 -0.764035 0.000012 10 1 0 -3.188415 1.380156 0.000299 11 1 0 -5.678193 1.380212 0.000403 12 1 0 -6.930990 -0.763926 0.000202 13 1 0 -6.453362 -3.457084 0.873339 14 1 0 -2.413530 -3.457254 0.873287 15 16 0 -4.433553 -4.481611 -0.000357 16 8 0 -4.433594 -5.214537 -1.246553 17 8 0 -4.433529 -5.214900 1.245626 18 1 0 -2.413503 -3.457057 -0.873725 19 1 0 -6.453410 -3.456850 -0.873655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420437 0.000000 3 C 2.437675 1.392067 0.000000 4 C 2.794623 2.414308 1.404602 0.000000 5 C 2.414300 2.794636 2.429982 1.394704 0.000000 6 C 1.392064 2.437688 2.819164 2.429981 1.404603 7 C 1.490523 2.460614 3.756950 4.281654 3.816940 8 C 2.460599 1.490502 2.550939 3.816933 4.281645 9 H 3.429175 2.159583 1.088090 2.164833 3.413714 10 H 3.884094 3.398483 2.158813 1.089472 2.158577 11 H 3.398477 3.884108 3.417539 2.158576 1.089472 12 H 2.159584 3.429186 3.907229 3.413712 2.164833 13 H 2.161476 3.226527 4.442119 4.829121 4.205455 14 H 3.226475 2.161477 2.888518 4.205508 4.829128 15 S 2.604319 2.604377 3.968117 4.969099 4.969066 16 O 3.542090 3.542122 4.824362 5.830561 5.830540 17 O 3.542114 3.542156 4.824412 5.830616 5.830586 18 H 3.226522 2.161488 2.888504 4.205514 4.829162 19 H 2.161466 3.226514 4.442097 4.829094 4.205432 6 7 8 9 10 6 C 0.000000 7 C 2.550943 0.000000 8 C 3.756938 2.698434 0.000000 9 H 3.907231 4.620035 2.804503 0.000000 10 H 3.417539 5.370780 4.703903 2.483308 0.000000 11 H 2.158815 4.703909 5.370772 4.313230 2.489778 12 H 1.088088 2.804500 4.620021 4.995278 4.313230 13 H 2.888441 1.109494 3.483167 5.331451 5.900930 14 H 4.442083 3.483088 1.109476 2.871297 4.976253 15 S 3.968033 1.778613 1.778787 4.478792 5.992552 16 O 4.824307 2.636867 2.636982 5.253599 6.826059 17 O 4.824338 2.636872 2.636976 5.253650 6.826120 18 H 4.442134 3.483138 1.109473 2.871248 4.976247 19 H 2.888426 1.109496 3.483176 5.331429 5.900899 11 12 13 14 15 11 H 0.000000 12 H 2.483310 0.000000 13 H 4.976178 2.871167 0.000000 14 H 5.900935 5.331393 4.039832 0.000000 15 S 5.992503 4.478658 2.427473 2.427561 0.000000 16 O 6.826027 5.253506 3.414973 3.415029 1.445747 17 O 6.826073 5.253529 2.703376 2.703397 1.445748 18 H 5.900972 5.331454 4.401443 1.747012 2.427568 19 H 4.976154 2.871159 1.746994 4.401413 2.427469 16 17 18 19 16 O 0.000000 17 O 2.492179 0.000000 18 H 2.703425 3.414992 0.000000 19 H 2.703363 3.414968 4.039907 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 0.698194 -0.710190 -0.000123 2 6 0 0.698224 0.710248 -0.000072 3 6 0 1.901883 1.409573 -0.000181 4 6 0 3.112498 0.697309 -0.000345 5 6 0 3.112460 -0.697395 -0.000402 6 6 0 1.901805 -1.409591 -0.000289 7 6 0 -0.648422 -1.349162 0.000028 8 6 0 -0.648343 1.349273 0.000086 9 1 0 1.910272 2.497630 -0.000142 10 1 0 4.054401 1.244821 -0.000428 11 1 0 4.054333 -1.244957 -0.000532 12 1 0 1.910133 -2.497647 -0.000332 13 1 0 -0.783002 -2.019885 -0.873468 14 1 0 -0.782971 2.019947 -0.873416 15 16 0 -1.807428 -0.000025 0.000227 16 8 0 -2.540354 -0.000029 1.246423 17 8 0 -2.540718 0.000036 -1.245755 18 1 0 -0.782773 2.019975 0.873596 19 1 0 -0.782768 -2.019933 0.873525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263111 0.6762931 0.6003346 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 340.9848356655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.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) = -0.101631897817 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000167099 -0.000123501 -0.000000402 2 6 -0.000167024 -0.000117829 0.000000530 3 6 -0.000809313 0.001302557 0.000000235 4 6 0.000571770 -0.000979801 -0.000000130 5 6 -0.000571706 -0.000979395 -0.000000204 6 6 0.000810004 0.001303964 0.000000152 7 6 -0.000285960 0.000197053 -0.000000680 8 6 0.000230688 0.000149727 0.000000617 9 1 0.000091100 -0.000187952 -0.000000071 10 1 -0.000227010 0.000026885 0.000000071 11 1 0.000226809 0.000026856 0.000000008 12 1 -0.000091464 -0.000187779 -0.000000029 13 1 -0.000020188 0.000047101 0.000348641 14 1 0.000023267 0.000047994 0.000349276 15 16 0.000051154 0.000704127 0.000000146 16 8 -0.000000501 -0.000662623 -0.000408484 17 8 -0.000000812 -0.000662650 0.000408325 18 1 0.000022680 0.000048469 -0.000349828 19 1 -0.000020593 0.000046797 -0.000348174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303964 RMS 0.000418062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110092 RMS 0.000218481 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 3 4 5 6 7 DE= -7.43D-05 DEPred=-7.19D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.3968D+00 7.3320D-02 Trust test= 1.03D+00 RLast= 2.44D-02 DXMaxT set to 8.31D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04412 Eigenvalues --- 0.05683 0.06850 0.07434 0.08040 0.08534 Eigenvalues --- 0.09073 0.09603 0.09901 0.11660 0.12375 Eigenvalues --- 0.12392 0.14841 0.15395 0.16000 0.16000 Eigenvalues --- 0.16021 0.21673 0.22000 0.22600 0.24107 Eigenvalues --- 0.24664 0.28226 0.33654 0.33713 0.33769 Eigenvalues --- 0.33804 0.35312 0.36991 0.37230 0.37230 Eigenvalues --- 0.37230 0.38336 0.41939 0.43319 0.46693 Eigenvalues --- 0.47664 0.50126 0.67576 0.82445 0.87694 Eigenvalues --- 1.11897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.38629950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 -0.03725 Iteration 1 RMS(Cart)= 0.00083211 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68424 -0.00032 0.00014 -0.00057 -0.00043 2.68381 R2 2.63062 0.00007 0.00017 0.00050 0.00067 2.63129 R3 2.81668 0.00003 0.00015 0.00027 0.00042 2.81710 R4 2.63063 0.00007 0.00017 0.00050 0.00067 2.63129 R5 2.81664 0.00004 0.00015 0.00027 0.00042 2.81706 R6 2.65431 -0.00111 0.00002 -0.00248 -0.00246 2.65186 R7 2.05619 0.00009 0.00006 0.00037 0.00043 2.05662 R8 2.63561 -0.00022 0.00024 -0.00016 0.00008 2.63569 R9 2.05880 -0.00009 0.00007 -0.00017 -0.00010 2.05870 R10 2.65431 -0.00111 0.00002 -0.00248 -0.00246 2.65186 R11 2.05880 -0.00009 0.00007 -0.00017 -0.00010 2.05870 R12 2.05619 0.00009 0.00006 0.00037 0.00043 2.05662 R13 2.09664 0.00028 0.00001 0.00077 0.00078 2.09742 R14 3.36109 0.00047 0.00029 0.00114 0.00143 3.36252 R15 2.09664 0.00028 0.00001 0.00077 0.00078 2.09742 R16 2.09660 0.00028 0.00001 0.00078 0.00079 2.09739 R17 3.36142 0.00041 0.00029 0.00108 0.00137 3.36279 R18 2.09660 0.00028 0.00001 0.00078 0.00079 2.09739 R19 2.73207 0.00069 -0.00009 0.00071 0.00062 2.73269 R20 2.73207 0.00069 -0.00009 0.00071 0.00062 2.73269 A1 2.09717 -0.00016 -0.00003 -0.00049 -0.00052 2.09665 A2 2.01386 0.00008 0.00003 0.00024 0.00027 2.01413 A3 2.17215 0.00008 0.00000 0.00025 0.00025 2.17241 A4 2.09715 -0.00016 -0.00003 -0.00049 -0.00052 2.09663 A5 2.01386 0.00008 0.00003 0.00024 0.00027 2.01413 A6 2.17217 0.00008 0.00000 0.00025 0.00025 2.17242 A7 2.08345 0.00008 0.00005 0.00041 0.00046 2.08391 A8 2.10484 -0.00023 -0.00018 -0.00165 -0.00183 2.10300 A9 2.09489 0.00015 0.00013 0.00125 0.00138 2.09627 A10 2.10258 0.00008 -0.00002 0.00008 0.00006 2.10264 A11 2.08324 0.00018 0.00012 0.00150 0.00163 2.08487 A12 2.09737 -0.00026 -0.00010 -0.00159 -0.00169 2.09568 A13 2.10258 0.00008 -0.00002 0.00008 0.00006 2.10264 A14 2.09737 -0.00026 -0.00010 -0.00158 -0.00169 2.09568 A15 2.08324 0.00018 0.00012 0.00150 0.00163 2.08487 A16 2.08344 0.00008 0.00005 0.00041 0.00046 2.08390 A17 2.10485 -0.00023 -0.00018 -0.00165 -0.00183 2.10301 A18 2.09490 0.00015 0.00013 0.00125 0.00138 2.09627 A19 1.94837 -0.00006 0.00012 -0.00032 -0.00020 1.94817 A20 1.83749 0.00004 -0.00003 -0.00006 -0.00009 1.83740 A21 1.94835 -0.00006 0.00012 -0.00032 -0.00020 1.94816 A22 1.96016 -0.00002 -0.00014 -0.00052 -0.00066 1.95951 A23 1.81281 0.00013 0.00006 0.00169 0.00175 1.81457 A24 1.96016 -0.00002 -0.00014 -0.00052 -0.00066 1.95950 A25 1.94842 -0.00007 0.00012 -0.00033 -0.00021 1.94820 A26 1.83742 0.00005 -0.00003 -0.00005 -0.00008 1.83734 A27 1.94843 -0.00007 0.00012 -0.00033 -0.00021 1.94822 A28 1.96009 -0.00003 -0.00013 -0.00050 -0.00064 1.95945 A29 1.81288 0.00013 0.00006 0.00168 0.00174 1.81463 A30 1.96010 -0.00003 -0.00013 -0.00051 -0.00064 1.95946 A31 1.72214 -0.00025 0.00000 -0.00037 -0.00037 1.72177 A32 1.90757 0.00015 -0.00002 0.00068 0.00067 1.90824 A33 1.90757 0.00015 -0.00002 0.00069 0.00067 1.90824 A34 1.90753 0.00015 -0.00002 0.00069 0.00068 1.90821 A35 1.90753 0.00015 -0.00002 0.00069 0.00068 1.90820 A36 2.07801 -0.00032 0.00005 -0.00206 -0.00201 2.07600 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 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 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.13138 -0.00004 -0.00012 -0.00086 -0.00098 2.13041 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -2.13137 0.00004 0.00012 0.00085 0.00096 -2.13041 D12 -1.01022 -0.00004 -0.00012 -0.00086 -0.00097 -1.01119 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01021 0.00004 0.00012 0.00085 0.00097 1.01118 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 -2.13123 0.00004 0.00011 0.00083 0.00094 -2.13029 D20 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D21 2.13134 -0.00004 -0.00012 -0.00085 -0.00096 2.13038 D22 1.01035 0.00004 0.00011 0.00083 0.00095 1.01129 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01026 -0.00004 -0.00012 -0.00084 -0.00096 -1.01122 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 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99051 -0.00010 0.00002 -0.00082 -0.00080 -1.99130 D39 1.99055 0.00010 -0.00002 0.00082 0.00080 1.99135 D40 -2.12372 0.00007 -0.00005 0.00073 0.00068 -2.12304 D41 2.16894 -0.00003 -0.00003 -0.00009 -0.00012 2.16882 D42 -0.13319 0.00016 -0.00007 0.00155 0.00148 -0.13172 D43 2.12374 -0.00007 0.00005 -0.00072 -0.00067 2.12307 D44 0.13321 -0.00016 0.00007 -0.00154 -0.00147 0.13174 D45 -2.16892 0.00003 0.00003 0.00010 0.00012 -2.16880 D46 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99052 0.00010 -0.00002 0.00082 0.00079 1.99132 D48 -1.99060 -0.00010 0.00002 -0.00081 -0.00079 -1.99139 D49 2.12367 -0.00007 0.00005 -0.00072 -0.00067 2.12300 D50 -2.16895 0.00003 0.00003 0.00009 0.00012 -2.16884 D51 0.13311 -0.00016 0.00007 -0.00154 -0.00147 0.13165 D52 -2.12378 0.00007 -0.00005 0.00073 0.00068 -2.12309 D53 -0.13322 0.00016 -0.00007 0.00155 0.00147 -0.13174 D54 2.16885 -0.00003 -0.00003 -0.00008 -0.00011 2.16874 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-7.635061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143485 -1.975649 -0.000009 2 6 0 -3.723277 -1.975692 -0.000056 3 6 0 -3.024336 -0.771401 0.000056 4 6 0 -3.735950 0.438086 0.000219 5 6 0 -5.130697 0.438122 0.000269 6 6 0 -5.842373 -0.771330 0.000155 7 6 0 -5.782985 -3.322258 -0.000156 8 6 0 -3.083860 -3.322322 -0.000219 9 1 0 -1.936043 -0.764499 0.000019 10 1 0 -3.190007 1.380836 0.000306 11 1 0 -5.676592 1.380900 0.000399 12 1 0 -6.930665 -0.764372 0.000193 13 1 0 -6.453183 -3.456831 0.874269 14 1 0 -2.413703 -3.456992 0.874204 15 16 0 -4.433542 -4.482070 -0.000356 16 8 0 -4.433588 -5.216413 -1.246100 17 8 0 -4.433518 -5.216775 1.245175 18 1 0 -2.413685 -3.456792 -0.874656 19 1 0 -6.453238 -3.456601 -0.874575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420209 0.000000 3 C 2.437418 1.392420 0.000000 4 C 2.794149 2.413811 1.403301 0.000000 5 C 2.413805 2.794160 2.428931 1.394747 0.000000 6 C 1.392419 2.437428 2.818037 2.428930 1.403302 7 C 1.490743 2.460821 3.757262 4.281417 3.816535 8 C 2.460809 1.490727 2.551615 3.816528 4.281411 9 H 3.428494 2.158979 1.088315 2.164689 3.413519 10 H 3.883564 3.398626 2.158605 1.089419 2.157542 11 H 3.398621 3.883574 3.415679 2.157542 1.089418 12 H 2.158982 3.428503 3.906335 3.413518 2.164688 13 H 2.161844 3.226547 4.442159 4.828840 4.205175 14 H 3.226506 2.161843 2.889534 4.205214 4.828844 15 S 2.605027 2.605073 3.969247 4.969362 4.969337 16 O 3.543903 3.543930 4.826699 5.832098 5.832081 17 O 3.543929 3.543961 4.826744 5.832149 5.832127 18 H 3.226546 2.161854 2.889522 4.205218 4.828872 19 H 2.161837 3.226541 4.442145 4.828820 4.205156 6 7 8 9 10 6 C 0.000000 7 C 2.551620 0.000000 8 C 3.757253 2.699125 0.000000 9 H 3.906336 4.619642 2.803558 0.000000 10 H 3.415679 5.370534 4.704356 2.484933 0.000000 11 H 2.158605 4.704361 5.370526 4.312128 2.486585 12 H 1.088314 2.803561 4.619634 4.994622 4.312126 13 H 2.889478 1.109907 3.483556 5.330808 5.900437 14 H 4.442131 3.483493 1.109893 2.870867 4.977041 15 S 3.969181 1.779371 1.779510 4.478597 5.993333 16 O 4.826655 2.638385 2.638478 5.254529 6.828157 17 O 4.826689 2.638390 2.638472 5.254574 6.828213 18 H 4.442173 3.483537 1.109890 2.870825 4.977035 19 H 2.889463 1.109909 3.483567 5.330796 5.900415 11 12 13 14 15 11 H 0.000000 12 H 2.484932 0.000000 13 H 4.976985 2.870772 0.000000 14 H 5.900439 5.330764 4.039481 0.000000 15 S 5.993295 4.478493 2.427969 2.428042 0.000000 16 O 6.828130 5.254457 3.416264 3.416312 1.446077 17 O 6.828178 5.254485 2.704445 2.704460 1.446077 18 H 5.900470 5.330815 4.401850 1.748859 2.428048 19 H 4.976965 2.870759 1.748844 4.401827 2.427966 16 17 18 19 16 O 0.000000 17 O 2.491275 0.000000 18 H 2.704486 3.416276 0.000000 19 H 2.704433 3.416259 4.039553 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 0.698722 -0.710082 -0.000120 2 6 0 0.698747 0.710127 -0.000073 3 6 0 1.903070 1.409011 -0.000186 4 6 0 3.112523 0.697340 -0.000348 5 6 0 3.112494 -0.697407 -0.000399 6 6 0 1.903009 -1.409026 -0.000284 7 6 0 -0.647916 -1.349518 0.000026 8 6 0 -0.647853 1.349607 0.000089 9 1 0 1.910023 2.497304 -0.000148 10 1 0 4.055300 1.243239 -0.000435 11 1 0 4.055247 -1.243346 -0.000528 12 1 0 1.909916 -2.497318 -0.000323 13 1 0 -0.782521 -2.019710 -0.874398 14 1 0 -0.782493 2.019771 -0.874333 15 16 0 -1.807665 -0.000021 0.000227 16 8 0 -2.542008 -0.000032 1.245970 17 8 0 -2.542370 0.000038 -1.245304 18 1 0 -0.782292 2.019788 0.874526 19 1 0 -0.782291 -2.019765 0.874446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271023 0.6759384 0.6000577 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 340.9577935480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.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) = -0.101641940733 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000338815 -0.000379002 -0.000000134 2 6 -0.000339141 -0.000375329 0.000000151 3 6 -0.000120260 0.000476941 0.000000052 4 6 0.000576565 -0.000270079 -0.000000052 5 6 -0.000576615 -0.000270114 0.000000047 6 6 0.000120992 0.000477542 0.000000020 7 6 -0.000084825 0.000087137 -0.000000670 8 6 0.000040321 0.000049737 0.000000658 9 1 0.000044599 -0.000083314 0.000000001 10 1 -0.000063376 0.000042050 0.000000026 11 1 0.000063336 0.000042046 -0.000000037 12 1 -0.000044675 -0.000083406 -0.000000022 13 1 0.000071963 0.000075196 0.000091513 14 1 -0.000069628 0.000075578 0.000091830 15 16 0.000041637 0.000577997 0.000000131 16 8 -0.000000460 -0.000296982 -0.000220803 17 8 -0.000000885 -0.000296924 0.000220743 18 1 -0.000070063 0.000076034 -0.000092388 19 1 0.000071697 0.000074891 -0.000091064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577997 RMS 0.000211271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352578 RMS 0.000095015 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 3 4 5 6 7 8 DE= -1.00D-05 DEPred=-7.64D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-03 DXNew= 1.3968D+00 2.6534D-02 Trust test= 1.32D+00 RLast= 8.84D-03 DXMaxT set to 8.31D-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 --- 0.05685 0.06468 0.06854 0.08041 0.08110 Eigenvalues --- 0.09071 0.09600 0.09898 0.11476 0.12372 Eigenvalues --- 0.12392 0.12985 0.15395 0.16000 0.16000 Eigenvalues --- 0.16027 0.21759 0.22000 0.22588 0.24109 Eigenvalues --- 0.24664 0.26667 0.33555 0.33654 0.33768 Eigenvalues --- 0.33804 0.35314 0.35968 0.37230 0.37230 Eigenvalues --- 0.37230 0.38017 0.41937 0.42796 0.47436 Eigenvalues --- 0.47664 0.59322 0.69489 0.78279 0.87694 Eigenvalues --- 1.11890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.96876163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45945 -0.45855 -0.00090 Iteration 1 RMS(Cart)= 0.00061945 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68381 -0.00033 -0.00020 -0.00081 -0.00100 2.68280 R2 2.63129 0.00019 0.00031 0.00053 0.00084 2.63213 R3 2.81710 -0.00023 0.00019 -0.00049 -0.00030 2.81680 R4 2.63129 0.00019 0.00031 0.00053 0.00084 2.63214 R5 2.81706 -0.00022 0.00020 -0.00049 -0.00029 2.81677 R6 2.65186 -0.00028 -0.00113 -0.00019 -0.00132 2.65053 R7 2.05662 0.00004 0.00020 0.00010 0.00030 2.05691 R8 2.63569 0.00035 0.00004 0.00129 0.00133 2.63702 R9 2.05870 0.00000 -0.00005 0.00012 0.00007 2.05878 R10 2.65186 -0.00028 -0.00113 -0.00019 -0.00132 2.65054 R11 2.05870 0.00000 -0.00004 0.00012 0.00007 2.05878 R12 2.05662 0.00004 0.00020 0.00010 0.00030 2.05691 R13 2.09742 0.00002 0.00036 -0.00006 0.00029 2.09772 R14 3.36252 0.00003 0.00066 -0.00013 0.00053 3.36306 R15 2.09742 0.00002 0.00036 -0.00006 0.00029 2.09772 R16 2.09739 0.00002 0.00036 -0.00006 0.00030 2.09770 R17 3.36279 -0.00002 0.00064 -0.00018 0.00046 3.36324 R18 2.09739 0.00002 0.00036 -0.00006 0.00030 2.09769 R19 2.73269 0.00034 0.00028 0.00032 0.00061 2.73330 R20 2.73269 0.00034 0.00028 0.00032 0.00061 2.73330 A1 2.09665 0.00002 -0.00024 0.00015 -0.00009 2.09655 A2 2.01413 0.00005 0.00013 0.00012 0.00024 2.01437 A3 2.17241 -0.00006 0.00012 -0.00026 -0.00015 2.17226 A4 2.09663 0.00002 -0.00024 0.00015 -0.00009 2.09654 A5 2.01413 0.00005 0.00013 0.00012 0.00024 2.01437 A6 2.17242 -0.00007 0.00011 -0.00027 -0.00015 2.17227 A7 2.08391 0.00001 0.00021 0.00000 0.00021 2.08412 A8 2.10300 -0.00009 -0.00085 -0.00044 -0.00128 2.10172 A9 2.09627 0.00008 0.00064 0.00044 0.00107 2.09734 A10 2.10264 -0.00003 0.00003 -0.00015 -0.00012 2.10252 A11 2.08487 0.00009 0.00075 0.00038 0.00113 2.08600 A12 2.09568 -0.00006 -0.00078 -0.00023 -0.00101 2.09467 A13 2.10264 -0.00003 0.00003 -0.00015 -0.00012 2.10251 A14 2.09568 -0.00006 -0.00078 -0.00023 -0.00101 2.09467 A15 2.08487 0.00009 0.00075 0.00038 0.00113 2.08600 A16 2.08390 0.00001 0.00021 0.00000 0.00022 2.08412 A17 2.10301 -0.00009 -0.00085 -0.00044 -0.00129 2.10172 A18 2.09627 0.00008 0.00063 0.00044 0.00107 2.09734 A19 1.94817 -0.00005 -0.00009 -0.00043 -0.00052 1.94765 A20 1.83740 0.00001 -0.00004 -0.00003 -0.00007 1.83733 A21 1.94816 -0.00005 -0.00009 -0.00043 -0.00052 1.94764 A22 1.95951 0.00001 -0.00030 0.00006 -0.00025 1.95926 A23 1.81457 0.00007 0.00081 0.00075 0.00156 1.81612 A24 1.95950 0.00001 -0.00030 0.00006 -0.00025 1.95925 A25 1.94820 -0.00006 -0.00009 -0.00044 -0.00053 1.94767 A26 1.83734 0.00002 -0.00004 -0.00002 -0.00006 1.83729 A27 1.94822 -0.00006 -0.00010 -0.00044 -0.00054 1.94768 A28 1.95945 0.00001 -0.00030 0.00007 -0.00023 1.95922 A29 1.81463 0.00007 0.00080 0.00074 0.00154 1.81617 A30 1.95946 0.00001 -0.00030 0.00007 -0.00023 1.95923 A31 1.72177 -0.00013 -0.00017 -0.00018 -0.00036 1.72141 A32 1.90824 0.00007 0.00031 0.00022 0.00053 1.90876 A33 1.90824 0.00007 0.00031 0.00022 0.00053 1.90877 A34 1.90821 0.00007 0.00031 0.00022 0.00054 1.90874 A35 1.90820 0.00007 0.00031 0.00023 0.00054 1.90874 A36 2.07600 -0.00013 -0.00092 -0.00062 -0.00154 2.07446 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 2.13041 -0.00001 -0.00045 -0.00020 -0.00065 2.12976 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.13041 0.00001 0.00044 0.00019 0.00064 -2.12977 D12 -1.01119 -0.00001 -0.00045 -0.00020 -0.00065 -1.01184 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01118 0.00001 0.00045 0.00019 0.00064 1.01182 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 -2.13029 0.00001 0.00044 0.00018 0.00061 -2.12968 D20 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D21 2.13038 -0.00001 -0.00044 -0.00019 -0.00063 2.12975 D22 1.01129 0.00001 0.00044 0.00018 0.00062 1.01191 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01122 -0.00001 -0.00044 -0.00019 -0.00063 -1.01185 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99130 -0.00004 -0.00037 -0.00024 -0.00060 -1.99191 D39 1.99135 0.00004 0.00037 0.00024 0.00060 1.99195 D40 -2.12304 0.00005 0.00031 0.00052 0.00083 -2.12221 D41 2.16882 0.00002 -0.00005 0.00028 0.00023 2.16905 D42 -0.13172 0.00009 0.00068 0.00075 0.00143 -0.13028 D43 2.12307 -0.00005 -0.00031 -0.00051 -0.00082 2.12225 D44 0.13174 -0.00009 -0.00067 -0.00075 -0.00142 0.13032 D45 -2.16880 -0.00002 0.00006 -0.00027 -0.00022 -2.16901 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99132 0.00004 0.00036 0.00023 0.00060 1.99191 D48 -1.99139 -0.00004 -0.00036 -0.00023 -0.00059 -1.99198 D49 2.12300 -0.00005 -0.00031 -0.00051 -0.00082 2.12218 D50 -2.16884 -0.00002 0.00005 -0.00028 -0.00022 -2.16906 D51 0.13165 -0.00009 -0.00067 -0.00074 -0.00141 0.13023 D52 -2.12309 0.00005 0.00031 0.00052 0.00083 -2.12226 D53 -0.13174 0.00009 0.00068 0.00075 0.00142 -0.13032 D54 2.16874 0.00002 -0.00005 0.00029 0.00024 2.16897 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-2.398386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143227 -1.975705 -0.000011 2 6 0 -3.723549 -1.975750 -0.000055 3 6 0 -3.024488 -0.771013 0.000060 4 6 0 -3.735595 0.437962 0.000222 5 6 0 -5.131048 0.438003 0.000268 6 6 0 -5.842224 -0.770932 0.000151 7 6 0 -5.782986 -3.322015 -0.000155 8 6 0 -3.083876 -3.322088 -0.000221 9 1 0 -1.936031 -0.765414 0.000025 10 1 0 -3.190583 1.381296 0.000312 11 1 0 -5.676007 1.381367 0.000395 12 1 0 -6.930681 -0.765270 0.000186 13 1 0 -6.452671 -3.456148 0.874928 14 1 0 -2.414209 -3.456304 0.874851 15 16 0 -4.433528 -4.482242 -0.000355 16 8 0 -4.433579 -5.217709 -1.245809 17 8 0 -4.433507 -5.218068 1.244887 18 1 0 -2.414202 -3.456099 -0.875315 19 1 0 -6.452733 -3.455924 -0.875226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419678 0.000000 3 C 2.437281 1.392867 0.000000 4 C 2.794140 2.413742 1.402603 0.000000 5 C 2.413738 2.794146 2.428850 1.395453 0.000000 6 C 1.392865 2.437287 2.817736 2.428850 1.402603 7 C 1.490584 2.460429 3.757249 4.281266 3.816118 8 C 2.460421 1.490573 2.551766 3.816113 4.281261 9 H 3.427960 2.158734 1.088472 2.164843 3.414139 10 H 3.883591 3.399090 2.158708 1.089457 2.157593 11 H 3.399086 3.883597 3.415156 2.157593 1.089457 12 H 2.158736 3.427966 3.906196 3.414138 2.164842 13 H 2.161452 3.225722 4.441597 4.828220 4.204299 14 H 3.225693 2.161451 2.889375 4.204325 4.828223 15 S 2.605072 2.605105 3.969712 4.969459 4.969441 16 O 3.544884 3.544904 4.828129 5.833214 5.833202 17 O 3.544910 3.544932 4.828170 5.833262 5.833247 18 H 3.225725 2.161459 2.889364 4.204327 4.828243 19 H 2.161448 3.225723 4.441592 4.828209 4.204284 6 7 8 9 10 6 C 0.000000 7 C 2.551770 0.000000 8 C 3.757243 2.699110 0.000000 9 H 3.906197 4.619012 2.802522 0.000000 10 H 3.415156 5.370446 4.704594 2.486416 0.000000 11 H 2.158708 4.704598 5.370440 4.312318 2.485424 12 H 1.088471 2.802525 4.619007 4.994650 4.312317 13 H 2.889337 1.110063 3.483194 5.329685 5.899749 14 H 4.441577 3.483149 1.110053 2.869645 4.976942 15 S 3.969666 1.779653 1.779752 4.477980 5.993830 16 O 4.828096 2.639358 2.639426 5.254786 6.829694 17 O 4.828133 2.639363 2.639420 5.254826 6.829746 18 H 4.441610 3.483187 1.110051 2.869609 4.976935 19 H 2.889323 1.110065 3.483209 5.329682 5.899737 11 12 13 14 15 11 H 0.000000 12 H 2.486415 0.000000 13 H 4.976904 2.869580 0.000000 14 H 5.899751 5.329654 4.038463 0.000000 15 S 5.993803 4.477907 2.428154 2.428206 0.000000 16 O 6.829674 5.254734 3.417215 3.417251 1.446398 17 O 6.829722 5.254766 2.705227 2.705237 1.446398 18 H 5.899773 5.329695 4.401430 1.750166 2.428210 19 H 4.976887 2.869564 1.750155 4.401414 2.428151 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.705258 3.417219 0.000000 19 H 2.705217 3.417207 4.038531 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 0.698853 -0.709823 -0.000118 2 6 0 0.698870 0.709855 -0.000074 3 6 0 1.903638 1.408863 -0.000189 4 6 0 3.112582 0.697703 -0.000351 5 6 0 3.112561 -0.697750 -0.000397 6 6 0 1.903595 -1.408873 -0.000280 7 6 0 -0.647485 -1.349523 0.000026 8 6 0 -0.647440 1.349587 0.000092 9 1 0 1.909284 2.497320 -0.000154 10 1 0 4.055939 1.242674 -0.000441 11 1 0 4.055901 -1.242750 -0.000524 12 1 0 1.909209 -2.497330 -0.000315 13 1 0 -0.781648 -2.019203 -0.875057 14 1 0 -0.781627 2.019260 -0.874980 15 16 0 -1.807653 -0.000014 0.000226 16 8 0 -2.543120 -0.000034 1.245680 17 8 0 -2.543479 0.000038 -1.245016 18 1 0 -0.781422 2.019267 0.875186 19 1 0 -0.781424 -2.019265 0.875097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275751 0.6757457 0.5999062 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 340.9434854760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.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) = -0.101644747189 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000275869 -0.000196002 0.000000004 2 6 -0.000275873 -0.000193662 -0.000000007 3 6 0.000095727 0.000137082 0.000000043 4 6 0.000151197 -0.000028689 -0.000000030 5 6 -0.000151274 -0.000028842 0.000000012 6 6 -0.000095352 0.000137607 0.000000013 7 6 -0.000041460 -0.000071813 -0.000000531 8 6 0.000009583 -0.000097943 0.000000544 9 1 -0.000012489 -0.000000648 0.000000020 10 1 -0.000021243 -0.000009656 0.000000006 11 1 0.000021263 -0.000009611 -0.000000010 12 1 0.000012453 -0.000000787 -0.000000010 13 1 0.000064696 0.000039382 -0.000032894 14 1 -0.000063035 0.000039531 -0.000032724 15 16 0.000029601 0.000202046 0.000000052 16 8 -0.000000259 0.000001410 -0.000033438 17 8 -0.000000690 0.000001534 0.000033474 18 1 -0.000063298 0.000039883 0.000032218 19 1 0.000064583 0.000039179 0.000033257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275873 RMS 0.000085869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194117 RMS 0.000040573 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 3 4 5 6 7 8 9 DE= -2.81D-06 DEPred=-2.40D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-03 DXNew= 1.3968D+00 2.0259D-02 Trust test= 1.17D+00 RLast= 6.75D-03 DXMaxT set to 8.31D-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 --- 0.05688 0.05868 0.06857 0.07971 0.08044 Eigenvalues --- 0.09068 0.09597 0.09895 0.11855 0.12370 Eigenvalues --- 0.12390 0.12620 0.15394 0.16000 0.16000 Eigenvalues --- 0.16046 0.21828 0.22000 0.22867 0.24110 Eigenvalues --- 0.24665 0.26263 0.33654 0.33675 0.33804 Eigenvalues --- 0.33807 0.35315 0.35690 0.37230 0.37230 Eigenvalues --- 0.37230 0.38512 0.41729 0.41936 0.47663 Eigenvalues --- 0.47884 0.53103 0.70037 0.80219 0.87694 Eigenvalues --- 1.11879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.92632953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38501 -0.52547 0.12564 0.01482 Iteration 1 RMS(Cart)= 0.00017394 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 -0.00019 -0.00038 -0.00025 -0.00064 2.68217 R2 2.63213 0.00014 0.00016 0.00032 0.00048 2.63262 R3 2.81680 -0.00010 -0.00023 0.00007 -0.00016 2.81663 R4 2.63214 0.00014 0.00016 0.00032 0.00048 2.63262 R5 2.81677 -0.00009 -0.00023 0.00008 -0.00016 2.81662 R6 2.65053 -0.00004 -0.00017 -0.00019 -0.00036 2.65018 R7 2.05691 -0.00001 0.00003 -0.00004 -0.00001 2.05690 R8 2.63702 0.00011 0.00041 0.00001 0.00041 2.63744 R9 2.05878 -0.00002 0.00001 -0.00009 -0.00007 2.05870 R10 2.65054 -0.00004 -0.00017 -0.00019 -0.00036 2.65018 R11 2.05878 -0.00002 0.00001 -0.00009 -0.00007 2.05870 R12 2.05691 -0.00001 0.00003 -0.00004 -0.00001 2.05690 R13 2.09772 -0.00007 0.00000 -0.00015 -0.00015 2.09757 R14 3.36306 -0.00011 -0.00011 -0.00004 -0.00015 3.36291 R15 2.09772 -0.00007 0.00000 -0.00015 -0.00015 2.09757 R16 2.09770 -0.00007 0.00000 -0.00014 -0.00014 2.09756 R17 3.36324 -0.00015 -0.00013 -0.00007 -0.00020 3.36304 R18 2.09769 -0.00007 0.00000 -0.00014 -0.00014 2.09755 R19 2.73330 0.00003 0.00018 -0.00006 0.00012 2.73342 R20 2.73330 0.00003 0.00018 -0.00006 0.00012 2.73342 A1 2.09655 0.00003 0.00005 0.00001 0.00006 2.09661 A2 2.01437 0.00002 0.00004 0.00007 0.00011 2.01449 A3 2.17226 -0.00004 -0.00009 -0.00008 -0.00017 2.17209 A4 2.09654 0.00002 0.00005 0.00001 0.00006 2.09660 A5 2.01437 0.00002 0.00004 0.00007 0.00011 2.01449 A6 2.17227 -0.00004 -0.00009 -0.00008 -0.00017 2.17209 A7 2.08412 -0.00002 0.00000 -0.00007 -0.00007 2.08405 A8 2.10172 0.00001 -0.00016 0.00003 -0.00013 2.10158 A9 2.09734 0.00001 0.00017 0.00004 0.00021 2.09755 A10 2.10252 0.00000 -0.00005 0.00006 0.00001 2.10253 A11 2.08600 0.00002 0.00016 0.00011 0.00027 2.08628 A12 2.09467 -0.00001 -0.00011 -0.00018 -0.00029 2.09438 A13 2.10251 0.00000 -0.00005 0.00006 0.00001 2.10253 A14 2.09467 -0.00001 -0.00011 -0.00018 -0.00029 2.09438 A15 2.08600 0.00002 0.00016 0.00011 0.00027 2.08628 A16 2.08412 -0.00002 0.00000 -0.00007 -0.00007 2.08405 A17 2.10172 0.00001 -0.00017 0.00003 -0.00014 2.10159 A18 2.09734 0.00001 0.00017 0.00004 0.00021 2.09755 A19 1.94765 -0.00001 -0.00022 -0.00002 -0.00024 1.94740 A20 1.83733 -0.00002 0.00000 -0.00014 -0.00014 1.83719 A21 1.94764 -0.00001 -0.00022 -0.00002 -0.00024 1.94740 A22 1.95926 0.00002 0.00005 0.00002 0.00007 1.95933 A23 1.81612 0.00002 0.00033 0.00015 0.00048 1.81660 A24 1.95925 0.00002 0.00005 0.00002 0.00007 1.95932 A25 1.94767 -0.00001 -0.00022 -0.00003 -0.00025 1.94742 A26 1.83729 -0.00002 0.00000 -0.00013 -0.00013 1.83716 A27 1.94768 -0.00001 -0.00022 -0.00003 -0.00025 1.94743 A28 1.95922 0.00001 0.00005 0.00002 0.00008 1.95930 A29 1.81617 0.00002 0.00032 0.00014 0.00047 1.81663 A30 1.95923 0.00001 0.00005 0.00002 0.00008 1.95930 A31 1.72141 0.00001 -0.00008 0.00012 0.00004 1.72145 A32 1.90876 -0.00001 0.00011 -0.00009 0.00002 1.90879 A33 1.90877 -0.00001 0.00011 -0.00009 0.00002 1.90879 A34 1.90874 -0.00001 0.00012 -0.00009 0.00003 1.90877 A35 1.90874 -0.00001 0.00012 -0.00009 0.00003 1.90877 A36 2.07446 0.00002 -0.00033 0.00022 -0.00011 2.07435 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 0.00000 D9 2.12976 0.00000 -0.00007 -0.00008 -0.00015 2.12961 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.12977 0.00000 0.00006 0.00008 0.00014 -2.12963 D12 -1.01184 0.00000 -0.00007 -0.00008 -0.00015 -1.01199 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01182 0.00000 0.00006 0.00008 0.00014 1.01196 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 0.00001 D19 -2.12968 0.00000 0.00006 0.00007 0.00013 -2.12955 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.12975 0.00000 -0.00006 -0.00007 -0.00014 2.12962 D22 1.01191 0.00000 0.00006 0.00007 0.00013 1.01204 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01185 0.00000 -0.00006 -0.00007 -0.00013 -1.01198 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99191 0.00001 -0.00013 0.00007 -0.00005 -1.99196 D39 1.99195 -0.00001 0.00013 -0.00007 0.00006 1.99200 D40 -2.12221 0.00002 0.00024 0.00011 0.00035 -2.12186 D41 2.16905 0.00003 0.00011 0.00018 0.00029 2.16934 D42 -0.13028 0.00002 0.00037 0.00003 0.00040 -0.12988 D43 2.12225 -0.00002 -0.00024 -0.00010 -0.00035 2.12190 D44 0.13032 -0.00001 -0.00037 -0.00003 -0.00040 0.12992 D45 -2.16901 -0.00003 -0.00011 -0.00018 -0.00029 -2.16930 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99191 -0.00001 0.00013 -0.00008 0.00005 1.99197 D48 -1.99198 0.00001 -0.00013 0.00008 -0.00005 -1.99203 D49 2.12218 -0.00002 -0.00024 -0.00010 -0.00034 2.12184 D50 -2.16906 -0.00003 -0.00011 -0.00018 -0.00029 -2.16935 D51 0.13023 -0.00001 -0.00037 -0.00002 -0.00039 0.12984 D52 -2.12226 0.00002 0.00024 0.00011 0.00035 -2.12191 D53 -0.13032 0.00001 0.00037 0.00003 0.00040 -0.12992 D54 2.16897 0.00003 0.00012 0.00018 0.00030 2.16927 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.706309D-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(1,7) 1.4906 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4026 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1101 -DE/DX = -0.0001 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.1101 -DE/DX = -0.0001 ! ! R16 R(8,14) 1.1101 -DE/DX = -0.0001 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.1101 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1237 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.415 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4115 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4196 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4653 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5192 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0156 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4652 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0156 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5192 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4113 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4199 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1688 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5919 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2712 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5915 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2573 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0562 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.257 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5932 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2688 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.594 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.255 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0587 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2554 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6298 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3641 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3644 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.363 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.858 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9995 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9996 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0262 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0268 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9741 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9991 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9729 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0216 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0017 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0258 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9782 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9986 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9745 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1278 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1303 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5936 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2772 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4648 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5958 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 7.4666 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -124.2754 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0018 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1283 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.132 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5921 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2779 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4618 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5967 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -7.4667 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 124.273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.143227 -1.975705 -0.000011 2 6 0 -3.723549 -1.975750 -0.000055 3 6 0 -3.024488 -0.771013 0.000060 4 6 0 -3.735595 0.437962 0.000222 5 6 0 -5.131048 0.438003 0.000268 6 6 0 -5.842224 -0.770932 0.000151 7 6 0 -5.782986 -3.322015 -0.000155 8 6 0 -3.083876 -3.322088 -0.000221 9 1 0 -1.936031 -0.765414 0.000025 10 1 0 -3.190583 1.381296 0.000312 11 1 0 -5.676007 1.381367 0.000395 12 1 0 -6.930681 -0.765270 0.000186 13 1 0 -6.452671 -3.456148 0.874928 14 1 0 -2.414209 -3.456304 0.874851 15 16 0 -4.433528 -4.482242 -0.000355 16 8 0 -4.433579 -5.217709 -1.245809 17 8 0 -4.433507 -5.218068 1.244887 18 1 0 -2.414202 -3.456099 -0.875315 19 1 0 -6.452733 -3.455924 -0.875226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419678 0.000000 3 C 2.437281 1.392867 0.000000 4 C 2.794140 2.413742 1.402603 0.000000 5 C 2.413738 2.794146 2.428850 1.395453 0.000000 6 C 1.392865 2.437287 2.817736 2.428850 1.402603 7 C 1.490584 2.460429 3.757249 4.281266 3.816118 8 C 2.460421 1.490573 2.551766 3.816113 4.281261 9 H 3.427960 2.158734 1.088472 2.164843 3.414139 10 H 3.883591 3.399090 2.158708 1.089457 2.157593 11 H 3.399086 3.883597 3.415156 2.157593 1.089457 12 H 2.158736 3.427966 3.906196 3.414138 2.164842 13 H 2.161452 3.225722 4.441597 4.828220 4.204299 14 H 3.225693 2.161451 2.889375 4.204325 4.828223 15 S 2.605072 2.605105 3.969712 4.969459 4.969441 16 O 3.544884 3.544904 4.828129 5.833214 5.833202 17 O 3.544910 3.544932 4.828170 5.833262 5.833247 18 H 3.225725 2.161459 2.889364 4.204327 4.828243 19 H 2.161448 3.225723 4.441592 4.828209 4.204284 6 7 8 9 10 6 C 0.000000 7 C 2.551770 0.000000 8 C 3.757243 2.699110 0.000000 9 H 3.906197 4.619012 2.802522 0.000000 10 H 3.415156 5.370446 4.704594 2.486416 0.000000 11 H 2.158708 4.704598 5.370440 4.312318 2.485424 12 H 1.088471 2.802525 4.619007 4.994650 4.312317 13 H 2.889337 1.110063 3.483194 5.329685 5.899749 14 H 4.441577 3.483149 1.110053 2.869645 4.976942 15 S 3.969666 1.779653 1.779752 4.477980 5.993830 16 O 4.828096 2.639358 2.639426 5.254786 6.829694 17 O 4.828133 2.639363 2.639420 5.254826 6.829746 18 H 4.441610 3.483187 1.110051 2.869609 4.976935 19 H 2.889323 1.110065 3.483209 5.329682 5.899737 11 12 13 14 15 11 H 0.000000 12 H 2.486415 0.000000 13 H 4.976904 2.869580 0.000000 14 H 5.899751 5.329654 4.038463 0.000000 15 S 5.993803 4.477907 2.428154 2.428206 0.000000 16 O 6.829674 5.254734 3.417215 3.417251 1.446398 17 O 6.829722 5.254766 2.705227 2.705237 1.446398 18 H 5.899773 5.329695 4.401430 1.750166 2.428210 19 H 4.976887 2.869564 1.750155 4.401414 2.428151 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.705258 3.417219 0.000000 19 H 2.705217 3.417207 4.038531 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 0.698853 -0.709823 -0.000118 2 6 0 0.698870 0.709855 -0.000074 3 6 0 1.903638 1.408863 -0.000189 4 6 0 3.112582 0.697703 -0.000351 5 6 0 3.112561 -0.697750 -0.000397 6 6 0 1.903595 -1.408873 -0.000280 7 6 0 -0.647485 -1.349523 0.000026 8 6 0 -0.647440 1.349587 0.000092 9 1 0 1.909284 2.497320 -0.000154 10 1 0 4.055939 1.242674 -0.000441 11 1 0 4.055901 -1.242750 -0.000524 12 1 0 1.909209 -2.497330 -0.000315 13 1 0 -0.781648 -2.019203 -0.875057 14 1 0 -0.781627 2.019260 -0.874980 15 16 0 -1.807653 -0.000014 0.000226 16 8 0 -2.543120 -0.000034 1.245680 17 8 0 -2.543479 0.000038 -1.245016 18 1 0 -0.781422 2.019267 0.875186 19 1 0 -0.781424 -2.019265 0.875097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275751 0.6757457 0.5999062 ********************************************************************** 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 -- -1.17789 -1.11933 -1.04473 -1.03170 -0.99813 Alpha occ. eigenvalues -- -0.91455 -0.89284 -0.79302 -0.76061 -0.72276 Alpha occ. eigenvalues -- -0.64532 -0.59842 -0.59565 -0.59534 -0.55558 Alpha occ. eigenvalues -- -0.54848 -0.53900 -0.53412 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47605 -0.45924 -0.43303 -0.42819 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37285 -0.36099 Alpha virt. eigenvalues -- -0.00752 -0.00743 0.02406 0.07694 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12247 0.13355 0.13876 0.14552 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16484 0.16958 0.17230 Alpha virt. eigenvalues -- 0.17722 0.18796 0.19785 0.20410 0.20667 Alpha virt. eigenvalues -- 0.20947 0.21153 0.21496 0.32219 0.32728 Alpha virt. eigenvalues -- 0.32958 0.34533 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956822 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169794 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772888 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 S 0.000000 0.000000 3.555744 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924117 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043178 2 C 0.043188 3 C -0.169796 4 C -0.137200 5 C -0.137205 6 C -0.169794 7 C -0.797092 8 C -0.797063 9 H 0.157527 10 H 0.151146 11 H 0.151146 12 H 0.157525 13 H 0.227112 14 H 0.227098 15 S 2.444256 16 O -0.924117 17 O -0.924118 18 H 0.227097 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 2 C 0.043188 3 C -0.012269 4 C 0.013946 5 C 0.013941 6 C -0.012269 7 C -0.342868 8 C -0.342868 15 S 2.444256 16 O -0.924117 17 O -0.924118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5787 Y= -0.0005 Z= -0.0007 Tot= 5.5787 N-N= 3.409434854760D+02 E-N=-6.097305822712D+02 KE=-3.445583687801D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-5.1432271491,-1.9757050448,-0.0000112953 |C,-3.7235491255,-1.9757497271,-0.0000547032|C,-3.0244883253,-0.771012 7035,0.0000601867|C,-3.7355954286,0.4379623902,0.0002217991|C,-5.13104 82227,0.4380026759,0.0002677136|C,-5.8422241064,-0.7709324106,0.000150 565|C,-5.7829861908,-3.3220146249,-0.0001546715|C,-3.0838760144,-3.322 0877769,-0.0002206266|H,-1.93603105,-0.7654141354,0.0000253038|H,-3.19 05832106,1.381296188,0.0003117799|H,-5.6760068731,1.3813671022,0.00039 4797|H,-6.9306805688,-0.7652701427,0.0001857752|H,-6.4526714687,-3.456 1482767,0.8749282535|H,-2.4142089333,-3.4563037869,0.8748505428|S,-4.4 335279711,-4.4822422015,-0.0003552116|O,-4.4335793185,-5.2177087939,-1 .2458090091|O,-4.4335073189,-5.2180677669,1.2448867971|H,-2.4142018251 ,-3.4560992406,-0.8753153365|H,-6.4527331692,-3.4559242538,-0.87522632 98||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016447|RMSD=6.449e-009|R MSF=8.587e-005|Dipole=-0.0000899,2.1948465,0.000295|PG=C01 [X(C8H8O2S1 )]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:54:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.1432271491,-1.9757050448,-0.0000112953 C,0,-3.7235491255,-1.9757497271,-0.0000547032 C,0,-3.0244883253,-0.7710127035,0.0000601867 C,0,-3.7355954286,0.4379623902,0.0002217991 C,0,-5.1310482227,0.4380026759,0.0002677136 C,0,-5.8422241064,-0.7709324106,0.000150565 C,0,-5.7829861908,-3.3220146249,-0.0001546715 C,0,-3.0838760144,-3.3220877769,-0.0002206266 H,0,-1.93603105,-0.7654141354,0.0000253038 H,0,-3.1905832106,1.381296188,0.0003117799 H,0,-5.6760068731,1.3813671022,0.000394797 H,0,-6.9306805688,-0.7652701427,0.0001857752 H,0,-6.4526714687,-3.4561482767,0.8749282535 H,0,-2.4142089333,-3.4563037869,0.8748505428 S,0,-4.4335279711,-4.4822422015,-0.0003552116 O,0,-4.4335793185,-5.2177087939,-1.2458090091 O,0,-4.4335073189,-5.2180677669,1.2448867971 H,0,-2.4142018251,-3.4560992406,-0.8753153365 H,0,-6.4527331692,-3.4559242538,-0.8752263298 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(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4026 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4026 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7798 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1237 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.415 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4613 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1231 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4152 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4618 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4115 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4196 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1689 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4653 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5192 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0156 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4652 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0156 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5192 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4113 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4199 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1688 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5919 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2712 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5915 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2573 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0562 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.257 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5932 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2688 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.594 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.255 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0587 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2554 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6298 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3641 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3644 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.363 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3626 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.858 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0262 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0268 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9741 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9991 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9729 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0216 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0017 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0258 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9782 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9986 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9745 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1278 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1303 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5936 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2772 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4648 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5958 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 7.4666 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -124.2754 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0018 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1283 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.132 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5921 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2779 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4618 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5967 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -7.4667 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 124.273 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 -5.143227 -1.975705 -0.000011 2 6 0 -3.723549 -1.975750 -0.000055 3 6 0 -3.024488 -0.771013 0.000060 4 6 0 -3.735595 0.437962 0.000222 5 6 0 -5.131048 0.438003 0.000268 6 6 0 -5.842224 -0.770932 0.000151 7 6 0 -5.782986 -3.322015 -0.000155 8 6 0 -3.083876 -3.322088 -0.000221 9 1 0 -1.936031 -0.765414 0.000025 10 1 0 -3.190583 1.381296 0.000312 11 1 0 -5.676007 1.381367 0.000395 12 1 0 -6.930681 -0.765270 0.000186 13 1 0 -6.452671 -3.456148 0.874928 14 1 0 -2.414209 -3.456304 0.874851 15 16 0 -4.433528 -4.482242 -0.000355 16 8 0 -4.433579 -5.217709 -1.245809 17 8 0 -4.433507 -5.218068 1.244887 18 1 0 -2.414202 -3.456099 -0.875315 19 1 0 -6.452733 -3.455924 -0.875226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419678 0.000000 3 C 2.437281 1.392867 0.000000 4 C 2.794140 2.413742 1.402603 0.000000 5 C 2.413738 2.794146 2.428850 1.395453 0.000000 6 C 1.392865 2.437287 2.817736 2.428850 1.402603 7 C 1.490584 2.460429 3.757249 4.281266 3.816118 8 C 2.460421 1.490573 2.551766 3.816113 4.281261 9 H 3.427960 2.158734 1.088472 2.164843 3.414139 10 H 3.883591 3.399090 2.158708 1.089457 2.157593 11 H 3.399086 3.883597 3.415156 2.157593 1.089457 12 H 2.158736 3.427966 3.906196 3.414138 2.164842 13 H 2.161452 3.225722 4.441597 4.828220 4.204299 14 H 3.225693 2.161451 2.889375 4.204325 4.828223 15 S 2.605072 2.605105 3.969712 4.969459 4.969441 16 O 3.544884 3.544904 4.828129 5.833214 5.833202 17 O 3.544910 3.544932 4.828170 5.833262 5.833247 18 H 3.225725 2.161459 2.889364 4.204327 4.828243 19 H 2.161448 3.225723 4.441592 4.828209 4.204284 6 7 8 9 10 6 C 0.000000 7 C 2.551770 0.000000 8 C 3.757243 2.699110 0.000000 9 H 3.906197 4.619012 2.802522 0.000000 10 H 3.415156 5.370446 4.704594 2.486416 0.000000 11 H 2.158708 4.704598 5.370440 4.312318 2.485424 12 H 1.088471 2.802525 4.619007 4.994650 4.312317 13 H 2.889337 1.110063 3.483194 5.329685 5.899749 14 H 4.441577 3.483149 1.110053 2.869645 4.976942 15 S 3.969666 1.779653 1.779752 4.477980 5.993830 16 O 4.828096 2.639358 2.639426 5.254786 6.829694 17 O 4.828133 2.639363 2.639420 5.254826 6.829746 18 H 4.441610 3.483187 1.110051 2.869609 4.976935 19 H 2.889323 1.110065 3.483209 5.329682 5.899737 11 12 13 14 15 11 H 0.000000 12 H 2.486415 0.000000 13 H 4.976904 2.869580 0.000000 14 H 5.899751 5.329654 4.038463 0.000000 15 S 5.993803 4.477907 2.428154 2.428206 0.000000 16 O 6.829674 5.254734 3.417215 3.417251 1.446398 17 O 6.829722 5.254766 2.705227 2.705237 1.446398 18 H 5.899773 5.329695 4.401430 1.750166 2.428210 19 H 4.976887 2.869564 1.750155 4.401414 2.428151 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.705258 3.417219 0.000000 19 H 2.705217 3.417207 4.038531 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 0.698853 -0.709823 -0.000118 2 6 0 0.698870 0.709855 -0.000074 3 6 0 1.903638 1.408863 -0.000189 4 6 0 3.112582 0.697703 -0.000351 5 6 0 3.112561 -0.697750 -0.000397 6 6 0 1.903595 -1.408873 -0.000280 7 6 0 -0.647485 -1.349523 0.000026 8 6 0 -0.647440 1.349587 0.000092 9 1 0 1.909284 2.497320 -0.000154 10 1 0 4.055939 1.242674 -0.000441 11 1 0 4.055901 -1.242750 -0.000524 12 1 0 1.909209 -2.497330 -0.000315 13 1 0 -0.781648 -2.019203 -0.875057 14 1 0 -0.781627 2.019260 -0.874980 15 16 0 -1.807653 -0.000014 0.000226 16 8 0 -2.543120 -0.000034 1.245680 17 8 0 -2.543479 0.000038 -1.245016 18 1 0 -0.781422 2.019267 0.875186 19 1 0 -0.781424 -2.019265 0.875097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275751 0.6757457 0.5999062 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 340.9434854760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Product\Ex3_Chele_Prod_aps315.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) = -0.101644747189 A.U. after 2 cycles NFock= 1 Conv=0.89D-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=1.32D-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=1.81D-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 81.59 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 -- -1.17789 -1.11933 -1.04473 -1.03170 -0.99813 Alpha occ. eigenvalues -- -0.91455 -0.89284 -0.79302 -0.76061 -0.72276 Alpha occ. eigenvalues -- -0.64532 -0.59842 -0.59565 -0.59534 -0.55558 Alpha occ. eigenvalues -- -0.54848 -0.53900 -0.53412 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47605 -0.45924 -0.43303 -0.42819 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37285 -0.36099 Alpha virt. eigenvalues -- -0.00752 -0.00743 0.02406 0.07694 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12247 0.13355 0.13876 0.14552 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16484 0.16958 0.17230 Alpha virt. eigenvalues -- 0.17722 0.18796 0.19785 0.20410 0.20667 Alpha virt. eigenvalues -- 0.20947 0.21153 0.21496 0.32219 0.32728 Alpha virt. eigenvalues -- 0.32958 0.34533 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956822 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169794 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797063 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772888 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 S 0.000000 0.000000 3.555744 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924117 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043178 2 C 0.043188 3 C -0.169796 4 C -0.137200 5 C -0.137205 6 C -0.169794 7 C -0.797092 8 C -0.797063 9 H 0.157527 10 H 0.151146 11 H 0.151146 12 H 0.157525 13 H 0.227112 14 H 0.227098 15 S 2.444256 16 O -0.924117 17 O -0.924118 18 H 0.227097 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 2 C 0.043188 3 C -0.012269 4 C 0.013946 5 C 0.013941 6 C -0.012268 7 C -0.342868 8 C -0.342868 15 S 2.444256 16 O -0.924117 17 O -0.924118 APT charges: 1 1 C 0.135293 2 C 0.135294 3 C -0.190239 4 C -0.187343 5 C -0.187372 6 C -0.190222 7 C -1.152525 8 C -1.152445 9 H 0.187799 10 H 0.190321 11 H 0.190321 12 H 0.187796 13 H 0.271792 14 H 0.271771 15 S 3.461585 16 O -1.257654 17 O -1.257654 18 H 0.271773 19 H 0.271794 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135293 2 C 0.135294 3 C -0.002439 4 C 0.002978 5 C 0.002949 6 C -0.002426 7 C -0.608940 8 C -0.608901 15 S 3.461585 16 O -1.257654 17 O -1.257654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5787 Y= -0.0005 Z= -0.0007 Tot= 5.5787 N-N= 3.409434854760D+02 E-N=-6.097305822548D+02 KE=-3.445583688242D+01 Exact polarizability: 112.883 0.001 89.462 -0.008 0.001 42.430 Approx polarizability: 83.529 0.001 79.034 -0.005 0.001 32.954 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 --- -0.1720 -0.0432 -0.0094 2.6405 3.9299 5.3652 Low frequencies --- 51.8440 127.8109 230.7345 Diagonal vibrational polarizability: 47.8240199 41.0414157 107.9225706 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 -- 51.8439 127.8103 230.7345 Red. masses -- 5.0558 3.8529 3.5084 Frc consts -- 0.0080 0.0371 0.1100 IR Inten -- 7.7710 0.0000 12.2501 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 0.17 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 0.17 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 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 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.5155 298.7403 299.2533 Red. masses -- 3.2575 10.8254 5.8788 Frc consts -- 0.1333 0.5692 0.3102 IR Inten -- 0.0000 13.0986 20.9543 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 0.00 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 0.06 -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 -0.17 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.12 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 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.1679 403.8331 450.0141 Red. masses -- 2.6801 2.5566 6.7365 Frc consts -- 0.1670 0.2456 0.8038 IR Inten -- 7.9610 14.2040 151.1931 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 -0.03 -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 6 0.00 0.00 0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.12 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 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.1408 495.8745 535.1658 Red. masses -- 2.3519 12.6048 6.0888 Frc consts -- 0.2870 1.8261 1.0274 IR Inten -- 0.0000 151.7275 0.4643 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 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 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 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9171 638.1069 796.6725 Red. masses -- 6.5189 2.5569 1.1836 Frc consts -- 1.3231 0.6134 0.4426 IR Inten -- 23.0297 0.0000 43.7571 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 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 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 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.6683 824.5605 849.8366 Red. masses -- 4.5382 5.8599 6.3755 Frc consts -- 1.7013 2.3474 2.7129 IR Inten -- 38.4978 12.1273 198.6935 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 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 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 16 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.7863 884.7680 900.3257 Red. masses -- 1.4860 2.9418 1.8401 Frc consts -- 0.6700 1.3568 0.8788 IR Inten -- 0.0000 11.7084 61.7266 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 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.06 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.06 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.3433 956.5416 983.6842 Red. masses -- 1.4438 1.4841 1.6447 Frc consts -- 0.7096 0.8001 0.9377 IR Inten -- 0.0000 1.9965 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 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.5650 1036.2010 1052.5387 Red. masses -- 15.6429 1.2134 1.1906 Frc consts -- 9.7506 0.7676 0.7771 IR Inten -- 439.5367 93.2181 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 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.05 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 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 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 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.7723 1136.8590 1146.3927 Red. masses -- 3.4459 1.4849 1.5255 Frc consts -- 2.3540 1.1307 1.1812 IR Inten -- 75.9841 16.0137 7.7419 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 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 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 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7867 1204.3160 1209.1833 Red. masses -- 6.3942 1.1298 1.1619 Frc consts -- 5.2972 0.9654 1.0009 IR Inten -- 627.6344 131.5127 29.2745 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 0.00 -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 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 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 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.3153 1232.6400 1246.3718 Red. masses -- 1.1985 1.2313 1.3683 Frc consts -- 1.0498 1.1022 1.2523 IR Inten -- 54.8786 117.5520 294.8425 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 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.04 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.04 0.04 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 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.40 0.09 -0.15 19 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.40 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0882 1288.6945 1374.6748 Red. masses -- 1.9384 1.5762 3.9677 Frc consts -- 1.8019 1.5422 4.4176 IR Inten -- 52.0525 0.2314 57.8169 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 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.0874 1518.6690 1642.4126 Red. masses -- 5.1455 5.5986 10.3288 Frc consts -- 6.8038 7.6078 16.4159 IR Inten -- 6.1530 78.2668 0.8481 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 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 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 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.6399 2657.3317 2658.6344 Red. masses -- 11.3492 1.0840 1.0853 Frc consts -- 18.4402 4.5101 4.5199 IR Inten -- 2.6780 0.0420 326.0379 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 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.37 46 47 48 A A A Frequencies -- 2739.7098 2745.0724 2747.0919 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6428 4.6756 4.7536 IR Inten -- 267.8952 24.5058 3.9311 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 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 1 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 11 1 0.05 -0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.7258 2758.1999 2767.4438 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7808 4.8061 4.8658 IR Inten -- 87.9588 329.9911 81.9869 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 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.020822670.740333008.37246 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) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52758 0.67575 0.59991 Zero-point vibrational energy 357598.0 (Joules/Mol) 85.46798 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.59 183.89 331.98 379.14 429.82 (Kelvin) 430.56 467.84 581.03 647.47 654.85 713.45 769.98 844.44 918.09 1146.23 1147.67 1186.36 1222.72 1258.62 1272.98 1295.37 1314.10 1376.25 1415.30 1479.87 1490.86 1514.37 1549.23 1635.68 1649.40 1706.08 1732.74 1739.74 1754.32 1773.49 1793.25 1807.23 1854.14 1977.85 2155.41 2185.02 2363.06 2389.29 3823.30 3825.18 3941.83 3949.54 3952.45 3961.99 3968.43 3981.73 Zero-point correction= 0.136202 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034557 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= 0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.994 93.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.032 22.322 Vibration 1 0.596 1.977 4.746 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.873 Vibration 4 0.670 1.740 1.638 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.284 Vibration 8 0.769 1.462 0.949 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.780 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175691D-46 -46.755251 -107.657944 Total V=0 0.781879D+16 15.893140 36.595307 Vib (Bot) 0.239360D-60 -60.620949 -139.584893 Vib (Bot) 1 0.398669D+01 0.600612 1.382961 Vib (Bot) 2 0.159593D+01 0.203014 0.467457 Vib (Bot) 3 0.853340D+00 -0.068878 -0.158597 Vib (Bot) 4 0.735798D+00 -0.133242 -0.306800 Vib (Bot) 5 0.637046D+00 -0.195829 -0.450913 Vib (Bot) 6 0.635771D+00 -0.196699 -0.452917 Vib (Bot) 7 0.576313D+00 -0.239342 -0.551104 Vib (Bot) 8 0.440120D+00 -0.356429 -0.820709 Vib (Bot) 9 0.381067D+00 -0.418999 -0.964781 Vib (Bot) 10 0.375202D+00 -0.425735 -0.980290 Vib (Bot) 11 0.332653D+00 -0.478009 -1.100656 Vib (Bot) 12 0.297400D+00 -0.526659 -1.212677 Vib (Bot) 13 0.257831D+00 -0.588665 -1.355452 Vib (V=0) 0.106523D+03 2.027442 4.668358 Vib (V=0) 1 0.451792D+01 0.654938 1.508052 Vib (V=0) 2 0.217242D+01 0.336944 0.775842 Vib (V=0) 3 0.148903D+01 0.172905 0.398128 Vib (V=0) 4 0.138961D+01 0.142892 0.329020 Vib (V=0) 5 0.130983D+01 0.117216 0.269899 Vib (V=0) 6 0.130883D+01 0.116883 0.269133 Vib (V=0) 7 0.126298D+01 0.101396 0.233473 Vib (V=0) 8 0.116611D+01 0.066740 0.153675 Vib (V=0) 9 0.112866D+01 0.052563 0.121030 Vib (V=0) 10 0.112512D+01 0.051199 0.117891 Vib (V=0) 11 0.110055D+01 0.041609 0.095808 Vib (V=0) 12 0.108176D+01 0.034132 0.078591 Vib (V=0) 13 0.106256D+01 0.026355 0.060684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857400D+06 5.933183 13.661660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275869 -0.000196002 0.000000004 2 6 -0.000275873 -0.000193661 -0.000000007 3 6 0.000095727 0.000137081 0.000000043 4 6 0.000151196 -0.000028689 -0.000000030 5 6 -0.000151273 -0.000028841 0.000000012 6 6 -0.000095351 0.000137606 0.000000013 7 6 -0.000041462 -0.000071813 -0.000000531 8 6 0.000009584 -0.000097942 0.000000544 9 1 -0.000012489 -0.000000648 0.000000020 10 1 -0.000021243 -0.000009656 0.000000006 11 1 0.000021264 -0.000009612 -0.000000010 12 1 0.000012453 -0.000000787 -0.000000010 13 1 0.000064696 0.000039382 -0.000032894 14 1 -0.000063035 0.000039531 -0.000032724 15 16 0.000029601 0.000202045 0.000000052 16 8 -0.000000259 0.000001410 -0.000033439 17 8 -0.000000690 0.000001534 0.000033475 18 1 -0.000063298 0.000039883 0.000032218 19 1 0.000064583 0.000039179 0.000033257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275873 RMS 0.000085869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194117 RMS 0.000040573 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 0.02785 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05141 Eigenvalues --- 0.05981 0.06201 0.06599 0.07699 0.07734 Eigenvalues --- 0.08945 0.09142 0.10738 0.10890 0.10959 Eigenvalues --- 0.10969 0.14914 0.15375 0.15462 0.16229 Eigenvalues --- 0.16731 0.21581 0.22415 0.24282 0.25024 Eigenvalues --- 0.25125 0.26291 0.26403 0.27463 0.28069 Eigenvalues --- 0.28303 0.28521 0.36950 0.39072 0.46351 Eigenvalues --- 0.46681 0.51581 0.52350 0.53821 0.54541 Eigenvalues --- 0.68775 Angle between quadratic step and forces= 43.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023937 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 -0.00019 0.00000 -0.00093 -0.00093 2.68187 R2 2.63213 0.00014 0.00000 0.00067 0.00067 2.63280 R3 2.81680 -0.00010 0.00000 -0.00006 -0.00006 2.81674 R4 2.63214 0.00014 0.00000 0.00066 0.00066 2.63280 R5 2.81677 -0.00009 0.00000 -0.00004 -0.00004 2.81674 R6 2.65053 -0.00004 0.00000 -0.00050 -0.00050 2.65004 R7 2.05691 -0.00001 0.00000 -0.00008 -0.00008 2.05683 R8 2.63702 0.00011 0.00000 0.00064 0.00064 2.63767 R9 2.05878 -0.00002 0.00000 -0.00007 -0.00007 2.05870 R10 2.65054 -0.00004 0.00000 -0.00050 -0.00050 2.65004 R11 2.05878 -0.00002 0.00000 -0.00007 -0.00007 2.05870 R12 2.05691 -0.00001 0.00000 -0.00008 -0.00008 2.05683 R13 2.09772 -0.00007 0.00000 -0.00025 -0.00025 2.09747 R14 3.36306 -0.00011 0.00000 -0.00027 -0.00027 3.36278 R15 2.09772 -0.00007 0.00000 -0.00025 -0.00025 2.09747 R16 2.09770 -0.00007 0.00000 -0.00023 -0.00023 2.09747 R17 3.36324 -0.00015 0.00000 -0.00046 -0.00046 3.36278 R18 2.09769 -0.00007 0.00000 -0.00022 -0.00022 2.09747 R19 2.73330 0.00003 0.00000 0.00008 0.00008 2.73338 R20 2.73330 0.00003 0.00000 0.00008 0.00008 2.73338 A1 2.09655 0.00003 0.00000 0.00014 0.00014 2.09669 A2 2.01437 0.00002 0.00000 0.00015 0.00015 2.01453 A3 2.17226 -0.00004 0.00000 -0.00029 -0.00029 2.17197 A4 2.09654 0.00002 0.00000 0.00015 0.00015 2.09669 A5 2.01437 0.00002 0.00000 0.00015 0.00015 2.01453 A6 2.17227 -0.00004 0.00000 -0.00030 -0.00030 2.17197 A7 2.08412 -0.00002 0.00000 -0.00020 -0.00020 2.08393 A8 2.10172 0.00001 0.00000 -0.00013 -0.00013 2.10158 A9 2.09734 0.00001 0.00000 0.00033 0.00033 2.09768 A10 2.10252 0.00000 0.00000 0.00005 0.00005 2.10257 A11 2.08600 0.00002 0.00000 0.00034 0.00034 2.08634 A12 2.09467 -0.00001 0.00000 -0.00039 -0.00039 2.09428 A13 2.10251 0.00000 0.00000 0.00005 0.00005 2.10257 A14 2.09467 -0.00001 0.00000 -0.00039 -0.00039 2.09428 A15 2.08600 0.00002 0.00000 0.00034 0.00034 2.08634 A16 2.08412 -0.00002 0.00000 -0.00019 -0.00019 2.08392 A17 2.10172 0.00001 0.00000 -0.00014 -0.00014 2.10158 A18 2.09734 0.00001 0.00000 0.00033 0.00033 2.09768 A19 1.94765 -0.00001 0.00000 -0.00033 -0.00033 1.94732 A20 1.83733 -0.00002 0.00000 -0.00026 -0.00026 1.83707 A21 1.94764 -0.00001 0.00000 -0.00032 -0.00032 1.94732 A22 1.95926 0.00002 0.00000 0.00014 0.00014 1.95940 A23 1.81612 0.00002 0.00000 0.00061 0.00061 1.81674 A24 1.95925 0.00002 0.00000 0.00014 0.00014 1.95940 A25 1.94767 -0.00001 0.00000 -0.00035 -0.00035 1.94732 A26 1.83729 -0.00002 0.00000 -0.00021 -0.00021 1.83707 A27 1.94768 -0.00001 0.00000 -0.00036 -0.00036 1.94732 A28 1.95922 0.00001 0.00000 0.00018 0.00018 1.95940 A29 1.81617 0.00002 0.00000 0.00057 0.00057 1.81674 A30 1.95923 0.00001 0.00000 0.00017 0.00017 1.95940 A31 1.72141 0.00001 0.00000 0.00016 0.00016 1.72158 A32 1.90876 -0.00001 0.00000 -0.00009 -0.00009 1.90867 A33 1.90877 -0.00001 0.00000 -0.00010 -0.00010 1.90867 A34 1.90874 -0.00001 0.00000 -0.00007 -0.00007 1.90867 A35 1.90874 -0.00001 0.00000 -0.00007 -0.00007 1.90867 A36 2.07446 0.00002 0.00000 0.00016 0.00016 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 3.14158 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 2.12976 0.00000 0.00000 -0.00017 -0.00017 2.12959 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.12977 0.00000 0.00000 0.00018 0.00018 -2.12959 D12 -1.01184 0.00000 0.00000 -0.00017 -0.00017 -1.01201 D13 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 1.01182 0.00000 0.00000 0.00019 0.00019 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 -2.12968 0.00000 0.00000 0.00009 0.00009 -2.12959 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 2.12975 0.00000 0.00000 -0.00017 -0.00017 2.12959 D22 1.01191 0.00000 0.00000 0.00010 0.00010 1.01201 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D24 -1.01185 0.00000 0.00000 -0.00016 -0.00016 -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 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.99191 0.00001 0.00000 0.00001 0.00001 -1.99189 D39 1.99195 -0.00001 0.00000 -0.00006 -0.00006 1.99189 D40 -2.12221 0.00002 0.00000 0.00046 0.00046 -2.12175 D41 2.16905 0.00003 0.00000 0.00050 0.00050 2.16954 D42 -0.13028 0.00002 0.00000 0.00043 0.00043 -0.12985 D43 2.12225 -0.00002 0.00000 -0.00050 -0.00050 2.12175 D44 0.13032 -0.00001 0.00000 -0.00046 -0.00046 0.12985 D45 -2.16901 -0.00003 0.00000 -0.00053 -0.00053 -2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 1.99191 -0.00001 0.00000 -0.00002 -0.00002 1.99189 D48 -1.99198 0.00001 0.00000 0.00009 0.00009 -1.99189 D49 2.12218 -0.00002 0.00000 -0.00043 -0.00043 2.12175 D50 -2.16906 -0.00003 0.00000 -0.00049 -0.00049 -2.16954 D51 0.13023 -0.00001 0.00000 -0.00038 -0.00038 0.12985 D52 -2.12226 0.00002 0.00000 0.00052 0.00052 -2.12175 D53 -0.13032 0.00001 0.00000 0.00047 0.00047 -0.12985 D54 2.16897 0.00003 0.00000 0.00057 0.00057 2.16954 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.544029D-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(1,7) 1.4906 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4026 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1101 -DE/DX = -0.0001 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.1101 -DE/DX = -0.0001 ! ! R16 R(8,14) 1.1101 -DE/DX = -0.0001 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.1101 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1237 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.415 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4115 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4196 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4653 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5192 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0156 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4652 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0156 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5192 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4113 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4199 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1688 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5919 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2712 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5915 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2573 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0562 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.257 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5932 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2688 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.594 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.255 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0587 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2554 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6298 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3641 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3644 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.363 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.858 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9995 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9996 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0262 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0268 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9741 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0009 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9729 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0216 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0017 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0258 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9782 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9986 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9745 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1278 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1303 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5936 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2772 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4648 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5958 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 7.4666 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -124.2754 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0018 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1283 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.132 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5921 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2779 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4618 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5967 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -7.4667 -DE/DX = 0.0 ! ! 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LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:54:06 2018.