Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13216. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altri ght_frozents_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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 -0.3507 -0.98615 1.70423 C -0.35204 0.41431 1.29694 C 0.78515 -1.51695 -0.37478 C 0.13772 -1.91134 0.86266 H -0.65897 -1.17178 2.72575 H 0.29015 -2.95598 1.08787 H 1.14484 -2.29341 -1.07922 H -0.74067 1.1498 2.02359 S -1.73551 0.24666 -0.43115 O -1.11699 -0.86464 -1.26716 O -1.66319 1.50522 -1.15943 C 1.37541 -0.19013 -0.40916 C 2.50826 -0.0879 -1.10484 H 3.17136 0.76474 -1.04091 H 2.85332 -0.84137 -1.79899 C 0.85269 0.82104 0.54352 C 1.44455 1.98344 0.82904 H 1.03866 2.70688 1.52043 H 2.37245 2.30541 0.37828 The following ModRedundant input section has been read: B 3 10 F B 2 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 estimate D2E/DX2 ! ! R2 R(1,4) 1.3427 estimate D2E/DX2 ! ! R3 R(1,5) 1.083 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,9) 2.22 Frozen ! ! R6 R(2,16) 1.478 estimate D2E/DX2 ! ! R7 R(3,4) 1.4512 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,10) 2.2 Frozen ! ! R10 R(3,12) 1.4526 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,10) 1.522 estimate D2E/DX2 ! ! R13 R(9,11) 1.4559 estimate D2E/DX2 ! ! R14 R(12,13) 1.3333 estimate D2E/DX2 ! ! R15 R(12,16) 1.4844 estimate D2E/DX2 ! ! R16 R(13,14) 1.082 estimate D2E/DX2 ! ! R17 R(13,15) 1.081 estimate D2E/DX2 ! ! R18 R(16,17) 1.3353 estimate D2E/DX2 ! ! R19 R(17,18) 1.0799 estimate D2E/DX2 ! ! R20 R(17,19) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.1407 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.3218 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2129 estimate D2E/DX2 ! ! A4 A(1,2,8) 117.1296 estimate D2E/DX2 ! ! A5 A(1,2,9) 98.3623 estimate D2E/DX2 ! ! A6 A(1,2,16) 113.9443 estimate D2E/DX2 ! ! A7 A(8,2,9) 110.0671 estimate D2E/DX2 ! ! A8 A(8,2,16) 116.0343 estimate D2E/DX2 ! ! A9 A(9,2,16) 97.582 estimate D2E/DX2 ! ! A10 A(4,3,7) 119.7579 estimate D2E/DX2 ! ! A11 A(4,3,10) 92.334 estimate D2E/DX2 ! ! A12 A(4,3,12) 116.7248 estimate D2E/DX2 ! ! A13 A(7,3,10) 103.326 estimate D2E/DX2 ! ! A14 A(7,3,12) 119.5362 estimate D2E/DX2 ! ! A15 A(10,3,12) 94.0656 estimate D2E/DX2 ! ! A16 A(1,4,3) 120.6294 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.9757 estimate D2E/DX2 ! ! A18 A(3,4,6) 112.2042 estimate D2E/DX2 ! ! A19 A(2,9,10) 103.2652 estimate D2E/DX2 ! ! A20 A(2,9,11) 107.0466 estimate D2E/DX2 ! ! A21 A(10,9,11) 109.6476 estimate D2E/DX2 ! ! A22 A(3,10,9) 110.1853 estimate D2E/DX2 ! ! A23 A(3,12,13) 115.3172 estimate D2E/DX2 ! ! A24 A(3,12,16) 117.6423 estimate D2E/DX2 ! ! A25 A(13,12,16) 125.5804 estimate D2E/DX2 ! ! A26 A(12,13,14) 123.3866 estimate D2E/DX2 ! ! A27 A(12,13,15) 123.5589 estimate D2E/DX2 ! ! A28 A(14,13,15) 113.0507 estimate D2E/DX2 ! ! A29 A(2,16,12) 115.2616 estimate D2E/DX2 ! ! A30 A(2,16,17) 119.4626 estimate D2E/DX2 ! ! A31 A(12,16,17) 125.0414 estimate D2E/DX2 ! ! A32 A(16,17,18) 123.6073 estimate D2E/DX2 ! ! A33 A(16,17,19) 123.4187 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9661 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -178.6776 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 63.6123 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -38.5802 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -4.8783 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -122.5884 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 135.2192 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 6.4795 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 173.0086 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -166.6573 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.1282 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -52.8558 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -168.5526 estimate D2E/DX2 ! ! D13 D(8,2,9,10) -175.8389 estimate D2E/DX2 ! ! D14 D(8,2,9,11) 68.4643 estimate D2E/DX2 ! ! D15 D(16,2,9,10) 62.8274 estimate D2E/DX2 ! ! D16 D(16,2,9,11) -52.8695 estimate D2E/DX2 ! ! D17 D(1,2,16,12) 38.3267 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -136.3894 estimate D2E/DX2 ! ! D19 D(8,2,16,12) 178.8788 estimate D2E/DX2 ! ! D20 D(8,2,16,17) 4.1626 estimate D2E/DX2 ! ! D21 D(9,2,16,12) -64.3611 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 120.9227 estimate D2E/DX2 ! ! D23 D(7,3,4,1) -177.417 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 14.3318 estimate D2E/DX2 ! ! D25 D(10,3,4,1) -70.6174 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 121.1314 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 25.1198 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -143.1314 estimate D2E/DX2 ! ! D29 D(4,3,10,9) 60.2537 estimate D2E/DX2 ! ! D30 D(7,3,10,9) -178.4041 estimate D2E/DX2 ! ! D31 D(12,3,10,9) -56.7541 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 143.9155 estimate D2E/DX2 ! ! D33 D(4,3,12,16) -23.0811 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -13.6 estimate D2E/DX2 ! ! D35 D(7,3,12,16) 179.4034 estimate D2E/DX2 ! ! D36 D(10,3,12,13) -121.4099 estimate D2E/DX2 ! ! D37 D(10,3,12,16) 71.5935 estimate D2E/DX2 ! ! D38 D(2,9,10,3) -3.9696 estimate D2E/DX2 ! ! D39 D(11,9,10,3) 109.8571 estimate D2E/DX2 ! ! D40 D(3,12,13,14) -165.9106 estimate D2E/DX2 ! ! D41 D(3,12,13,15) 14.8477 estimate D2E/DX2 ! ! D42 D(16,12,13,14) -0.0974 estimate D2E/DX2 ! ! D43 D(16,12,13,15) -179.3391 estimate D2E/DX2 ! ! D44 D(3,12,16,2) -8.3575 estimate D2E/DX2 ! ! D45 D(3,12,16,17) 166.0224 estimate D2E/DX2 ! ! D46 D(13,12,16,2) -173.8748 estimate D2E/DX2 ! ! D47 D(13,12,16,17) 0.5051 estimate D2E/DX2 ! ! D48 D(2,16,17,18) -6.4005 estimate D2E/DX2 ! ! D49 D(2,16,17,19) 174.6935 estimate D2E/DX2 ! ! D50 D(12,16,17,18) 179.4378 estimate D2E/DX2 ! ! D51 D(12,16,17,19) 0.5318 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 -0.350701 -0.986152 1.704225 2 6 0 -0.352038 0.414306 1.296942 3 6 0 0.785154 -1.516949 -0.374780 4 6 0 0.137720 -1.911343 0.862657 5 1 0 -0.658967 -1.171780 2.725746 6 1 0 0.290147 -2.955984 1.087865 7 1 0 1.144840 -2.293410 -1.079222 8 1 0 -0.740665 1.149797 2.023585 9 16 0 -1.735515 0.246658 -0.431145 10 8 0 -1.116990 -0.864642 -1.267161 11 8 0 -1.663187 1.505224 -1.159432 12 6 0 1.375406 -0.190132 -0.409159 13 6 0 2.508257 -0.087901 -1.104836 14 1 0 3.171363 0.764736 -1.040914 15 1 0 2.853319 -0.841371 -1.798993 16 6 0 0.852690 0.821036 0.543523 17 6 0 1.444547 1.983436 0.829044 18 1 0 1.038661 2.706883 1.520431 19 1 0 2.372446 2.305406 0.378283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458480 0.000000 3 C 2.427792 2.795999 0.000000 4 C 1.342673 2.416011 1.451196 0.000000 5 H 1.083047 2.156700 3.437716 2.157027 0.000000 6 H 2.161209 3.437291 2.110731 1.079457 2.601318 7 H 3.419524 3.901094 1.108379 2.220622 4.357701 8 H 2.194617 1.104531 3.897669 3.389675 2.426814 9 S 2.827956 2.220000 3.076891 3.136861 3.624484 10 O 3.071009 2.965718 2.200000 2.684400 4.030809 11 O 4.016230 2.990483 3.967818 4.359477 4.823838 12 C 2.842444 2.502037 1.452592 2.472236 3.863927 13 C 4.107471 3.768559 2.354622 3.579862 5.087186 14 H 4.796492 4.242962 3.368058 4.470791 5.710451 15 H 4.749657 4.629887 2.600403 3.950152 5.737472 16 C 2.461972 1.477985 2.512771 2.842345 3.319416 17 C 3.578730 2.430806 3.759879 4.108312 4.240004 18 H 3.950014 2.690706 4.636470 4.751039 4.402130 19 H 4.473031 3.441367 4.206780 4.796831 5.175990 6 7 8 9 10 6 H 0.000000 7 H 2.421936 0.000000 8 H 4.335388 5.003821 0.000000 9 S 4.082599 3.894662 2.798408 0.000000 10 O 3.449622 2.681898 3.876673 1.521999 0.000000 11 O 5.363603 4.724518 3.333013 1.455892 2.434378 12 C 3.326981 2.219443 3.491620 3.141512 2.720876 13 C 4.237198 2.593035 4.677009 4.309917 3.711077 14 H 5.164965 3.668858 4.984315 4.971687 4.593042 15 H 4.401748 2.354865 5.611914 4.910418 4.005838 16 C 3.857284 3.523979 2.199420 2.824658 3.162234 17 C 5.079124 4.692837 2.626221 3.836309 4.366588 18 H 5.728477 5.636702 2.417371 4.190156 5.017299 19 H 5.702780 4.977997 3.705929 4.665722 4.993281 11 12 13 14 15 11 O 0.000000 12 C 3.559521 0.000000 13 C 4.465643 1.333330 0.000000 14 H 4.892365 2.129871 1.082028 0.000000 15 H 5.129753 2.130722 1.081036 1.804277 0.000000 16 C 3.114130 1.484350 2.506822 2.808889 3.500499 17 C 3.720314 2.502464 3.026848 2.822032 4.107402 18 H 3.990693 3.497057 4.106404 3.857569 5.186682 19 H 4.392174 2.800333 2.818866 2.241886 3.856679 16 17 18 19 16 C 0.000000 17 C 1.335287 0.000000 18 H 2.131983 1.079877 0.000000 19 H 2.130802 1.080670 1.801296 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 -0.031912 -1.097774 1.693808 2 6 0 -0.181978 0.318227 1.378236 3 6 0 0.859990 -1.429094 -0.539780 4 6 0 0.406243 -1.936969 0.741682 5 1 0 -0.192329 -1.360477 2.732193 6 1 0 0.657845 -2.977495 0.880353 7 1 0 1.178267 -2.137302 -1.330758 8 1 0 -0.523207 0.982257 2.192247 9 16 0 -1.762025 0.138110 -0.170767 10 8 0 -1.181663 -0.876786 -1.145265 11 8 0 -1.870883 1.435539 -0.822265 12 6 0 1.348328 -0.061272 -0.564529 13 6 0 2.372240 0.163772 -1.388378 14 1 0 2.977904 1.059769 -1.354527 15 1 0 2.675799 -0.523205 -2.165909 16 6 0 0.884675 0.854999 0.507277 17 6 0 1.427166 2.042193 0.788816 18 1 0 1.065142 2.694796 1.569318 19 1 0 2.264830 2.457384 0.246801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223853 1.0153198 0.9053606 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 346.3798621797 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) = 0.478449699864E-01 A.U. after 23 cycles NFock= 22 Conv=0.32D-08 -V/T= 1.0014 ********************************************************************** 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 -- -1.15037 -1.10979 -1.03014 -1.01187 -1.00234 Alpha occ. eigenvalues -- -0.89700 -0.85833 -0.78123 -0.73937 -0.72208 Alpha occ. eigenvalues -- -0.64065 -0.61329 -0.61039 -0.56425 -0.54670 Alpha occ. eigenvalues -- -0.53337 -0.52663 -0.51931 -0.50059 -0.49546 Alpha occ. eigenvalues -- -0.47050 -0.45458 -0.44512 -0.42314 -0.41214 Alpha occ. eigenvalues -- -0.39825 -0.37931 -0.35670 -0.29999 Alpha virt. eigenvalues -- -0.05831 -0.01012 0.01591 0.03512 0.05522 Alpha virt. eigenvalues -- 0.06772 0.07571 0.12430 0.12927 0.13939 Alpha virt. eigenvalues -- 0.14924 0.15763 0.17419 0.18588 0.19447 Alpha virt. eigenvalues -- 0.19871 0.20103 0.20535 0.21055 0.21189 Alpha virt. eigenvalues -- 0.21550 0.22344 0.23495 0.24320 0.25519 Alpha virt. eigenvalues -- 0.25937 0.26915 0.30149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.981528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.406804 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.828991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858466 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829023 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852816 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828577 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.760058 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.695961 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.669237 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.043100 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.283313 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836265 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841820 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.888540 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.380549 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835721 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840066 Mulliken charges: 1 1 C 0.018472 2 C -0.406804 3 C 0.171009 4 C -0.339167 5 H 0.141534 6 H 0.170977 7 H 0.147184 8 H 0.171423 9 S 1.239942 10 O -0.695961 11 O -0.669237 12 C -0.043100 13 C -0.283313 14 H 0.163735 15 H 0.158180 16 C 0.111460 17 C -0.380549 18 H 0.164279 19 H 0.159934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160007 2 C -0.235381 3 C 0.318193 4 C -0.168189 9 S 1.239942 10 O -0.695961 11 O -0.669237 12 C -0.043100 13 C 0.038601 16 C 0.111460 17 C -0.056335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8410 Y= -1.9238 Z= 3.7728 Tot= 5.0996 N-N= 3.463798621797D+02 E-N=-6.213622471368D+02 KE=-3.431596170070D+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 -0.010871587 0.073457321 0.019226303 2 6 -0.001242807 -0.036274846 0.008809114 3 6 -0.039484389 -0.017546949 0.027714687 4 6 0.051962617 -0.026836738 -0.061090381 5 1 -0.010039155 -0.007126728 -0.000295815 6 1 -0.012688882 -0.007066193 0.003978033 7 1 -0.010449869 0.008057394 0.002664910 8 1 -0.001758482 -0.004800255 -0.009275907 9 16 0.018405332 -0.004796661 -0.030718031 10 8 0.008807714 0.000090710 0.034293161 11 8 -0.005234172 0.003578348 0.014794815 12 6 0.001041426 0.002991944 0.009246976 13 6 0.014144329 0.010631466 -0.010190419 14 1 -0.000601168 0.002110758 -0.002466779 15 1 0.001682056 -0.000579267 -0.000278041 16 6 -0.010059010 -0.003631632 -0.002112739 17 6 0.006834698 0.006977494 -0.004099943 18 1 0.000402724 -0.000226883 0.000354499 19 1 -0.000851377 0.000990717 -0.000554442 ------------------------------------------------------------------- Cartesian Forces: Max 0.073457321 RMS 0.019338220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043363805 RMS 0.009178734 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 --- 0.01158 0.01372 0.01631 0.01823 0.02055 Eigenvalues --- 0.02211 0.02377 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.04028 0.04668 0.05491 0.05703 Eigenvalues --- 0.07309 0.10393 0.12970 0.13720 0.15345 Eigenvalues --- 0.15797 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16476 0.19283 0.21957 0.24051 Eigenvalues --- 0.24845 0.30504 0.32656 0.32772 0.33186 Eigenvalues --- 0.34671 0.35629 0.35750 0.35869 0.35914 Eigenvalues --- 0.36009 0.36060 0.36071 0.36696 0.51603 Eigenvalues --- 0.58274 0.58726 0.65035 0.933561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06587792D-02 EMin= 1.15812429D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06847147 RMS(Int)= 0.00324263 Iteration 2 RMS(Cart)= 0.00355722 RMS(Int)= 0.00096759 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00096758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096758 Iteration 1 RMS(Cart)= 0.00007702 RMS(Int)= 0.00003099 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00003333 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00003429 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75613 -0.03370 0.00000 -0.07987 -0.08023 2.67590 R2 2.53728 0.04336 0.00000 0.07843 0.07837 2.61565 R3 2.04666 0.00380 0.00000 0.00982 0.00982 2.05648 R4 2.08726 -0.00868 0.00000 -0.02394 -0.02394 2.06332 R5 4.19519 -0.00849 0.00000 0.00000 0.00000 4.19519 R6 2.79299 0.00249 0.00000 0.00644 0.00631 2.79929 R7 2.74236 -0.03805 0.00000 -0.08795 -0.08769 2.65468 R8 2.09453 -0.01073 0.00000 -0.02994 -0.02994 2.06459 R9 4.15740 -0.02078 0.00000 0.00000 0.00000 4.15740 R10 2.74500 0.01924 0.00000 0.04763 0.04804 2.79305 R11 2.03988 0.00588 0.00000 0.01502 0.01502 2.05490 R12 2.87616 -0.01898 0.00000 -0.03114 -0.03136 2.84480 R13 2.75124 -0.00457 0.00000 -0.00474 -0.00474 2.74650 R14 2.51963 0.02062 0.00000 0.03337 0.03337 2.55299 R15 2.80502 -0.00107 0.00000 -0.00156 -0.00122 2.80380 R16 2.04474 0.00115 0.00000 0.00296 0.00296 2.04770 R17 2.04286 0.00112 0.00000 0.00287 0.00287 2.04574 R18 2.52333 0.00865 0.00000 0.01410 0.01410 2.53743 R19 2.04067 -0.00008 0.00000 -0.00020 -0.00020 2.04048 R20 2.04217 -0.00020 0.00000 -0.00052 -0.00052 2.04164 A1 2.07940 0.00063 0.00000 0.00803 0.00789 2.08729 A2 2.01275 0.00539 0.00000 0.02889 0.02707 2.03982 A3 2.18538 -0.00538 0.00000 -0.02765 -0.02951 2.15587 A4 2.04430 -0.00276 0.00000 0.00314 0.00178 2.04608 A5 1.71675 0.00143 0.00000 0.00926 0.00994 1.72669 A6 1.98870 0.00684 0.00000 0.03599 0.03518 2.02389 A7 1.92103 -0.00332 0.00000 -0.05629 -0.05612 1.86492 A8 2.02518 0.00060 0.00000 0.01438 0.01282 2.03801 A9 1.70313 -0.00415 0.00000 -0.02648 -0.02676 1.67637 A10 2.09017 -0.00500 0.00000 -0.00900 -0.01126 2.07891 A11 1.61153 0.00020 0.00000 -0.00799 -0.00679 1.60474 A12 2.03723 0.00881 0.00000 0.03537 0.03527 2.07251 A13 1.80338 -0.00052 0.00000 -0.04945 -0.05011 1.75327 A14 2.08630 -0.00108 0.00000 0.00665 0.00488 2.09118 A15 1.64175 -0.00587 0.00000 -0.02254 -0.02259 1.61916 A16 2.10538 -0.00704 0.00000 -0.02121 -0.02193 2.08345 A17 2.19869 -0.00410 0.00000 -0.02226 -0.02570 2.17299 A18 1.95833 0.01253 0.00000 0.06775 0.06483 2.02316 A19 1.80232 -0.00521 0.00000 -0.03068 -0.03160 1.77071 A20 1.86832 -0.00803 0.00000 -0.02463 -0.02391 1.84440 A21 1.91371 0.01603 0.00000 0.11735 0.11752 2.03123 A22 1.92310 0.01029 0.00000 0.02761 0.02816 1.95126 A23 2.01266 0.01545 0.00000 0.06329 0.06224 2.07490 A24 2.05325 -0.00614 0.00000 -0.02048 -0.02066 2.03258 A25 2.19179 -0.00837 0.00000 -0.02585 -0.02739 2.16440 A26 2.15350 -0.00025 0.00000 -0.00139 -0.00151 2.15200 A27 2.15651 0.00123 0.00000 0.00640 0.00628 2.16279 A28 1.97311 -0.00100 0.00000 -0.00532 -0.00543 1.96767 A29 2.01169 -0.00056 0.00000 -0.00386 -0.00391 2.00778 A30 2.08502 0.00758 0.00000 0.02885 0.02867 2.11368 A31 2.18238 -0.00685 0.00000 -0.02252 -0.02265 2.15973 A32 2.15735 -0.00023 0.00000 -0.00125 -0.00126 2.15609 A33 2.15406 0.00070 0.00000 0.00363 0.00361 2.15768 A34 1.97163 -0.00047 0.00000 -0.00252 -0.00254 1.96909 D1 -3.11851 -0.00505 0.00000 -0.03460 -0.03475 3.12992 D2 1.11024 -0.00079 0.00000 0.02578 0.02542 1.13566 D3 -0.67335 0.00148 0.00000 0.04212 0.04180 -0.63155 D4 -0.08514 0.00066 0.00000 0.05179 0.05244 -0.03270 D5 -2.13957 0.00492 0.00000 0.11217 0.11261 -2.02696 D6 2.36002 0.00719 0.00000 0.12850 0.12899 2.48901 D7 0.11309 -0.00066 0.00000 -0.02392 -0.02376 0.08932 D8 3.01957 0.00868 0.00000 0.12019 0.11667 3.13624 D9 -2.90872 -0.00775 0.00000 -0.12361 -0.12105 -3.02977 D10 -0.00224 0.00160 0.00000 0.02050 0.01938 0.01715 D11 -0.92251 0.00105 0.00000 0.02309 0.02286 -0.89965 D12 -2.94180 -0.01131 0.00000 -0.08471 -0.08459 -3.02639 D13 -3.06897 0.00480 0.00000 0.03780 0.03804 -3.03093 D14 1.19493 -0.00755 0.00000 -0.07001 -0.06941 1.12551 D15 1.09654 0.00749 0.00000 0.05631 0.05514 1.15169 D16 -0.92275 -0.00487 0.00000 -0.05149 -0.05231 -0.97505 D17 0.66893 -0.00165 0.00000 -0.03945 -0.03895 0.62997 D18 -2.38044 -0.00311 0.00000 -0.06582 -0.06586 -2.44631 D19 3.12202 0.00337 0.00000 0.03158 0.03259 -3.12857 D20 0.07265 0.00191 0.00000 0.00521 0.00568 0.07833 D21 -1.12331 -0.00286 0.00000 -0.04548 -0.04470 -1.16801 D22 2.11050 -0.00432 0.00000 -0.07184 -0.07161 2.03889 D23 -3.09651 0.00653 0.00000 0.08814 0.08855 -3.00797 D24 0.25014 0.00010 0.00000 -0.02787 -0.02978 0.22036 D25 -1.23251 0.00497 0.00000 0.02339 0.02406 -1.20845 D26 2.11414 -0.00146 0.00000 -0.09262 -0.09427 2.01987 D27 0.43842 -0.00071 0.00000 -0.00277 -0.00221 0.43621 D28 -2.49811 -0.00714 0.00000 -0.11878 -0.12054 -2.61865 D29 1.05163 0.00651 0.00000 0.04351 0.04409 1.09572 D30 -3.11374 0.00125 0.00000 0.02219 0.02216 -3.09158 D31 -0.99055 -0.00190 0.00000 0.01058 0.01092 -0.97962 D32 2.51180 0.00332 0.00000 0.07745 0.07826 2.59006 D33 -0.40284 0.00029 0.00000 0.00664 0.00574 -0.39710 D34 -0.23736 -0.00297 0.00000 -0.00954 -0.00941 -0.24677 D35 3.13118 -0.00600 0.00000 -0.08034 -0.08193 3.04925 D36 -2.11900 0.00155 0.00000 0.06092 0.06202 -2.05698 D37 1.24954 -0.00149 0.00000 -0.00988 -0.01050 1.23904 D38 -0.06928 -0.00181 0.00000 -0.03211 -0.03192 -0.10120 D39 1.91737 -0.00688 0.00000 -0.02661 -0.02724 1.89012 D40 -2.89569 -0.00463 0.00000 -0.08312 -0.08373 -2.97942 D41 0.25914 -0.00278 0.00000 -0.05238 -0.05300 0.20614 D42 -0.00170 -0.00061 0.00000 -0.00365 -0.00303 -0.00473 D43 -3.13006 0.00125 0.00000 0.02709 0.02770 -3.10236 D44 -0.14587 0.00091 0.00000 0.01608 0.01563 -0.13024 D45 2.89764 0.00335 0.00000 0.04729 0.04647 2.94411 D46 -3.03469 -0.00592 0.00000 -0.07563 -0.07394 -3.10862 D47 0.00882 -0.00348 0.00000 -0.04441 -0.04310 -0.03428 D48 -0.11171 0.00152 0.00000 0.02334 0.02341 -0.08830 D49 3.04898 0.00212 0.00000 0.03340 0.03348 3.08245 D50 3.13178 -0.00055 0.00000 -0.00724 -0.00732 3.12446 D51 0.00928 0.00005 0.00000 0.00282 0.00275 0.01203 Item Value Threshold Converged? Maximum Force 0.043779 0.000450 NO RMS Force 0.008986 0.000300 NO Maximum Displacement 0.254739 0.001800 NO RMS Displacement 0.067371 0.001200 NO Predicted change in Energy=-1.902235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363801 -0.984370 1.711151 2 6 0 -0.325071 0.375344 1.317703 3 6 0 0.812092 -1.564219 -0.308209 4 6 0 0.156668 -1.953970 0.871605 5 1 0 -0.793769 -1.202064 2.686862 6 1 0 0.173021 -3.018031 1.095113 7 1 0 1.109453 -2.329695 -1.028804 8 1 0 -0.756405 1.106611 2.004258 9 16 0 -1.678697 0.264709 -0.438388 10 8 0 -1.069724 -0.872705 -1.214067 11 8 0 -1.620518 1.576071 -1.062305 12 6 0 1.420730 -0.218849 -0.372009 13 6 0 2.530018 -0.039351 -1.121961 14 1 0 3.117438 0.871082 -1.106886 15 1 0 2.905874 -0.768194 -1.828678 16 6 0 0.876895 0.797712 0.561924 17 6 0 1.454267 1.989038 0.786330 18 1 0 1.047365 2.732570 1.455286 19 1 0 2.360651 2.316128 0.297732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416024 0.000000 3 C 2.407647 2.774641 0.000000 4 C 1.384142 2.420078 1.404794 0.000000 5 H 1.088244 2.140675 3.417658 2.182624 0.000000 6 H 2.191679 3.436952 2.119267 1.087405 2.601169 7 H 3.389356 3.857615 1.092536 2.158825 4.324347 8 H 2.147615 1.091860 3.865361 3.388770 2.407764 9 S 2.812413 2.220000 3.092887 3.163413 3.563945 10 O 3.011261 2.919245 2.200000 2.650132 3.924522 11 O 3.978348 2.963844 4.043226 4.399954 4.738967 12 C 2.847829 2.501202 1.478016 2.480942 3.902231 13 C 4.158578 3.778288 2.436941 3.643193 5.187156 14 H 4.847995 4.239723 3.447201 4.545492 5.829922 15 H 4.823681 4.652569 2.707288 4.031839 5.853691 16 C 2.456799 1.481323 2.517945 2.861185 3.362377 17 C 3.605804 2.460164 3.773067 4.151908 4.341523 18 H 3.984031 2.731121 4.650555 4.806004 4.515296 19 H 4.507069 3.466999 4.221645 4.839483 5.294901 6 7 8 9 10 6 H 0.000000 7 H 2.421102 0.000000 8 H 4.324702 4.948646 0.000000 9 S 4.069013 3.853998 2.743345 0.000000 10 O 3.388090 2.627918 3.791237 1.505402 0.000000 11 O 5.383030 4.765383 3.220387 1.453385 2.514540 12 C 3.397741 2.232475 3.484739 3.137624 2.709050 13 C 4.398111 2.696731 4.678359 4.274693 3.696093 14 H 5.351970 3.779295 4.974067 4.880316 4.537026 15 H 4.591166 2.511018 5.623040 4.900825 4.024183 16 C 3.916582 3.516415 2.200776 2.795669 3.119898 17 C 5.177613 4.697346 2.673779 3.780041 4.308328 18 H 5.827831 5.639245 2.489719 4.136152 4.960395 19 H 5.820205 4.990878 3.753824 4.589828 4.921551 11 12 13 14 15 11 O 0.000000 12 C 3.598255 0.000000 13 C 4.454223 1.350987 0.000000 14 H 4.790326 2.146348 1.083595 0.000000 15 H 5.154720 2.151585 1.082557 1.803599 0.000000 16 C 3.079129 1.483706 2.503788 2.794699 3.504825 17 C 3.611413 2.493519 2.985494 2.756851 4.067894 18 H 3.846213 3.491315 4.064973 3.783525 5.147216 19 H 4.271662 2.785338 2.755448 2.152635 3.785754 16 17 18 19 16 C 0.000000 17 C 1.342749 0.000000 18 H 2.137951 1.079774 0.000000 19 H 2.139373 1.080392 1.799465 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 -0.128442 -1.202325 1.614302 2 6 0 -0.233216 0.191325 1.386514 3 6 0 0.900973 -1.441474 -0.549000 4 6 0 0.388458 -2.019810 0.624160 5 1 0 -0.449306 -1.567084 2.588094 6 1 0 0.509095 -3.096665 0.715148 7 1 0 1.191085 -2.090410 -1.378671 8 1 0 -0.656719 0.798335 2.189223 9 16 0 -1.728009 0.160931 -0.254543 10 8 0 -1.104182 -0.821980 -1.208987 11 8 0 -1.830625 1.534692 -0.717771 12 6 0 1.393078 -0.048700 -0.498577 13 6 0 2.411871 0.313159 -1.308691 14 1 0 2.924451 1.264699 -1.231167 15 1 0 2.778274 -0.294107 -2.126559 16 6 0 0.857860 0.802430 0.592525 17 6 0 1.357320 2.007201 0.911966 18 1 0 0.955500 2.630529 1.696768 19 1 0 2.186804 2.467273 0.394726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083606 1.0387383 0.9025426 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 346.5928364332 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 -0.032633 0.018756 -0.001201 Ang= -4.32 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) = 0.250026091434E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0007 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 -0.004426332 0.032831685 0.009205294 2 6 0.007540577 -0.019478503 0.011070885 3 6 -0.013014285 -0.000556542 0.013913516 4 6 0.027699902 -0.011952951 -0.024493997 5 1 -0.006326048 -0.006305294 -0.002743676 6 1 -0.010088421 -0.000181794 0.002419828 7 1 -0.002738953 0.004911041 -0.002821587 8 1 -0.002121759 0.002458386 -0.004000572 9 16 0.013096698 -0.005241770 -0.032212790 10 8 -0.001398175 0.011124581 0.025559026 11 8 -0.003562691 -0.005770577 0.011591806 12 6 0.012269648 -0.004873539 -0.004771055 13 6 -0.009500733 0.002182598 0.001391368 14 1 -0.001681023 -0.000134715 -0.000624524 15 1 -0.000237800 -0.000414618 0.002348284 16 6 -0.003498015 0.003155291 -0.003552842 17 6 -0.001655736 -0.001044458 -0.002617715 18 1 0.000103092 -0.000526981 0.000409818 19 1 -0.000459944 -0.000181838 -0.000071068 ------------------------------------------------------------------- Cartesian Forces: Max 0.032831685 RMS 0.010613441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023090028 RMS 0.004834039 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= -2.28D-02 DEPred=-1.90D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D-01 1.4726D+00 Trust test= 1.20D+00 RLast= 4.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.01369 0.01617 0.01707 0.02040 Eigenvalues --- 0.02181 0.02362 0.02937 0.02949 0.02951 Eigenvalues --- 0.02995 0.03611 0.04263 0.05336 0.05488 Eigenvalues --- 0.07711 0.10919 0.12335 0.13177 0.14259 Eigenvalues --- 0.15803 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16625 0.18967 0.22116 0.24620 Eigenvalues --- 0.25164 0.30201 0.32526 0.32707 0.33258 Eigenvalues --- 0.33579 0.34870 0.35634 0.35763 0.35890 Eigenvalues --- 0.35915 0.36009 0.36075 0.37840 0.46352 Eigenvalues --- 0.58311 0.61504 0.69260 0.938181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16582794D-02 EMin= 1.15275925D-02 Quartic linear search produced a step of 0.93206. Iteration 1 RMS(Cart)= 0.09280131 RMS(Int)= 0.00927032 Iteration 2 RMS(Cart)= 0.00879540 RMS(Int)= 0.00374973 Iteration 3 RMS(Cart)= 0.00007104 RMS(Int)= 0.00374882 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00374882 Iteration 1 RMS(Cart)= 0.00028233 RMS(Int)= 0.00011212 Iteration 2 RMS(Cart)= 0.00005455 RMS(Int)= 0.00012088 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00012463 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00012547 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67590 -0.01496 -0.07478 -0.01000 -0.08566 2.59024 R2 2.61565 0.01600 0.07304 0.00562 0.07946 2.69511 R3 2.05648 0.00130 0.00915 -0.00032 0.00883 2.06531 R4 2.06332 -0.00003 -0.02232 0.01649 -0.00583 2.05749 R5 4.19519 0.00072 0.00000 0.00000 0.00000 4.19519 R6 2.79929 -0.00082 0.00588 -0.00625 -0.00129 2.79800 R7 2.65468 -0.01582 -0.08173 -0.00824 -0.08838 2.56630 R8 2.06459 -0.00233 -0.02790 0.00830 -0.01960 2.04499 R9 4.15740 -0.00962 0.00000 0.00000 0.00000 4.15740 R10 2.79305 -0.00214 0.04478 -0.04577 0.00013 2.79318 R11 2.05490 0.00052 0.01400 -0.00781 0.00619 2.06109 R12 2.84480 -0.02309 -0.02923 -0.04450 -0.07459 2.77021 R13 2.74650 -0.01033 -0.00442 -0.01687 -0.02128 2.72522 R14 2.55299 -0.01089 0.03110 -0.05567 -0.02457 2.52843 R15 2.80380 0.00040 -0.00114 0.00252 0.00156 2.80536 R16 2.04770 -0.00103 0.00276 -0.00717 -0.00441 2.04329 R17 2.04574 -0.00134 0.00268 -0.00859 -0.00591 2.03982 R18 2.53743 -0.00280 0.01314 -0.01809 -0.00495 2.53248 R19 2.04048 -0.00015 -0.00018 -0.00059 -0.00077 2.03970 R20 2.04164 -0.00041 -0.00049 -0.00165 -0.00214 2.03950 A1 2.08729 -0.00113 0.00735 -0.00217 0.00470 2.09199 A2 2.03982 0.00617 0.02523 0.03974 0.05871 2.09854 A3 2.15587 -0.00497 -0.02750 -0.03644 -0.06958 2.08629 A4 2.04608 -0.00031 0.00166 0.03859 0.03549 2.08157 A5 1.72669 0.00068 0.00927 -0.01147 0.00110 1.72779 A6 2.02389 0.00371 0.03279 0.02262 0.05069 2.07458 A7 1.86492 -0.00137 -0.05230 -0.03263 -0.08485 1.78006 A8 2.03801 0.00016 0.01195 -0.00585 -0.00301 2.03499 A9 1.67637 -0.00493 -0.02494 -0.04684 -0.07193 1.60443 A10 2.07891 -0.00011 -0.01049 0.04238 0.02497 2.10388 A11 1.60474 0.00015 -0.00633 -0.01412 -0.01572 1.58902 A12 2.07251 0.00494 0.03288 0.01438 0.04613 2.11864 A13 1.75327 -0.00008 -0.04670 -0.01872 -0.06866 1.68460 A14 2.09118 -0.00337 0.00455 -0.03593 -0.03931 2.05187 A15 1.61916 -0.00447 -0.02106 -0.03464 -0.05570 1.56347 A16 2.08345 -0.00247 -0.02044 0.00714 -0.01643 2.06702 A17 2.17299 -0.00573 -0.02395 -0.04323 -0.07774 2.09525 A18 2.02316 0.00861 0.06043 0.04412 0.09060 2.11376 A19 1.77071 -0.00296 -0.02946 -0.00689 -0.03961 1.73110 A20 1.84440 -0.00369 -0.02229 -0.00604 -0.02616 1.81824 A21 2.03123 0.00824 0.10953 0.04369 0.15372 2.18495 A22 1.95126 0.00764 0.02625 0.01856 0.04676 1.99802 A23 2.07490 0.00294 0.05801 -0.01743 0.03679 2.11169 A24 2.03258 -0.00160 -0.01926 0.00679 -0.01334 2.01925 A25 2.16440 -0.00095 -0.02553 0.01659 -0.01296 2.15144 A26 2.15200 -0.00012 -0.00140 0.00012 -0.00143 2.15056 A27 2.16279 -0.00093 0.00585 -0.01433 -0.00862 2.15417 A28 1.96767 0.00106 -0.00507 0.01573 0.01052 1.97819 A29 2.00778 -0.00102 -0.00364 0.00439 0.00016 2.00794 A30 2.11368 0.00105 0.02672 -0.01672 0.00988 2.12356 A31 2.15973 0.00002 -0.02112 0.01256 -0.00862 2.15111 A32 2.15609 -0.00033 -0.00118 -0.00241 -0.00363 2.15247 A33 2.15768 -0.00001 0.00337 -0.00274 0.00059 2.15827 A34 1.96909 0.00034 -0.00236 0.00567 0.00327 1.97237 D1 3.12992 -0.00281 -0.03239 -0.00751 -0.04297 3.08695 D2 1.13566 -0.00148 0.02369 0.02317 0.04439 1.18005 D3 -0.63155 0.00283 0.03896 0.07688 0.11433 -0.51722 D4 -0.03270 0.00086 0.04888 0.05011 0.09964 0.06694 D5 -2.02696 0.00219 0.10496 0.08079 0.18700 -1.83996 D6 2.48901 0.00651 0.12023 0.13450 0.25694 2.74595 D7 0.08932 -0.00085 -0.02215 -0.03018 -0.05111 0.03821 D8 3.13624 0.00505 0.10874 0.07824 0.17036 -2.97659 D9 -3.02977 -0.00492 -0.11283 -0.09283 -0.19434 3.05908 D10 0.01715 0.00097 0.01807 0.01559 0.02714 0.04428 D11 -0.89965 0.00043 0.02131 0.00599 0.02687 -0.87278 D12 -3.02639 -0.00590 -0.07884 -0.03720 -0.11551 3.14128 D13 -3.03093 0.00098 0.03545 -0.01937 0.01740 -3.01354 D14 1.12551 -0.00535 -0.06470 -0.06256 -0.12498 1.00053 D15 1.15169 0.00325 0.05139 0.01613 0.06343 1.21511 D16 -0.97505 -0.00308 -0.04875 -0.02706 -0.07895 -1.05401 D17 0.62997 -0.00223 -0.03631 -0.06280 -0.09846 0.53151 D18 -2.44631 -0.00310 -0.06139 -0.06708 -0.12848 -2.57479 D19 -3.12857 0.00320 0.03038 0.03724 0.06804 -3.06053 D20 0.07833 0.00233 0.00529 0.03297 0.03803 0.11636 D21 -1.16801 -0.00124 -0.04166 -0.03025 -0.06975 -1.23777 D22 2.03889 -0.00211 -0.06674 -0.03452 -0.09977 1.93912 D23 -3.00797 0.00375 0.08253 0.04575 0.13285 -2.87511 D24 0.22036 -0.00094 -0.02776 -0.04907 -0.08207 0.13828 D25 -1.20845 0.00372 0.02242 0.02289 0.04726 -1.16119 D26 2.01987 -0.00097 -0.08786 -0.07193 -0.16767 1.85220 D27 0.43621 -0.00094 -0.00206 -0.02343 -0.02408 0.41214 D28 -2.61865 -0.00563 -0.11235 -0.11825 -0.23900 -2.85765 D29 1.09572 0.00329 0.04110 0.01204 0.05484 1.15056 D30 -3.09158 0.00320 0.02066 0.04955 0.06920 -3.02238 D31 -0.97962 -0.00138 0.01018 0.00093 0.01158 -0.96804 D32 2.59006 0.00350 0.07294 0.07282 0.14592 2.73598 D33 -0.39710 0.00097 0.00535 0.03089 0.03327 -0.36383 D34 -0.24677 -0.00181 -0.00877 -0.01079 -0.01736 -0.26414 D35 3.04925 -0.00435 -0.07636 -0.05272 -0.13001 2.91924 D36 -2.05698 0.00161 0.05781 0.03873 0.09745 -1.95954 D37 1.23904 -0.00092 -0.00978 -0.00320 -0.01520 1.22384 D38 -0.10120 -0.00162 -0.02975 -0.01620 -0.04585 -0.14705 D39 1.89012 -0.00428 -0.02539 -0.00844 -0.03558 1.85455 D40 -2.97942 -0.00254 -0.07804 -0.02585 -0.10518 -3.08460 D41 0.20614 -0.00281 -0.04940 -0.07229 -0.12299 0.08315 D42 -0.00473 0.00018 -0.00282 0.01821 0.01668 0.01195 D43 -3.10236 -0.00009 0.02582 -0.02823 -0.00113 -3.10348 D44 -0.13024 0.00073 0.01457 0.01426 0.02794 -0.10229 D45 2.94411 0.00167 0.04331 0.01742 0.05927 3.00338 D46 -3.10862 -0.00232 -0.06891 -0.02666 -0.09242 3.08214 D47 -0.03428 -0.00138 -0.04017 -0.02351 -0.06109 -0.09537 D48 -0.08830 0.00094 0.02182 0.01462 0.03648 -0.05182 D49 3.08245 0.00066 0.03120 -0.00925 0.02200 3.10445 D50 3.12446 0.00003 -0.00682 0.01041 0.00355 3.12801 D51 0.01203 -0.00026 0.00256 -0.01345 -0.01093 0.00110 Item Value Threshold Converged? Maximum Force 0.023462 0.000450 NO RMS Force 0.004773 0.000300 NO Maximum Displacement 0.360126 0.001800 NO RMS Displacement 0.094412 0.001200 NO Predicted change in Energy=-1.408950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367978 -0.989321 1.724412 2 6 0 -0.267358 0.330434 1.368138 3 6 0 0.890621 -1.605674 -0.214290 4 6 0 0.210415 -1.994911 0.894788 5 1 0 -0.984339 -1.283619 2.577613 6 1 0 0.003312 -3.048146 1.088154 7 1 0 1.129655 -2.319597 -0.991629 8 1 0 -0.756231 1.085953 1.981021 9 16 0 -1.553963 0.300696 -0.440774 10 8 0 -0.959477 -0.847299 -1.131899 11 8 0 -1.526826 1.662017 -0.915944 12 6 0 1.483350 -0.255745 -0.319659 13 6 0 2.504748 -0.014668 -1.149621 14 1 0 2.998585 0.944790 -1.218115 15 1 0 2.902005 -0.749899 -1.832841 16 6 0 0.909265 0.771703 0.585113 17 6 0 1.429481 1.998486 0.727680 18 1 0 1.006096 2.750501 1.375942 19 1 0 2.305128 2.342118 0.198571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370697 0.000000 3 C 2.392180 2.755632 0.000000 4 C 1.426192 2.420652 1.358028 0.000000 5 H 1.092916 2.140575 3.378449 2.182951 0.000000 6 H 2.186650 3.400949 2.136447 1.090682 2.511473 7 H 3.374821 3.813504 1.082164 2.123439 4.275712 8 H 2.126818 1.088776 3.844004 3.406762 2.454145 9 S 2.785451 2.220000 3.108300 3.188506 3.456181 10 O 2.920368 2.848906 2.200000 2.606362 3.735168 11 O 3.917142 2.928549 4.124824 4.435074 4.601740 12 C 2.853730 2.501449 1.478087 2.473852 3.942107 13 C 4.178824 3.760689 2.451846 3.655808 5.260822 14 H 4.871652 4.211000 3.457751 4.569474 5.936080 15 H 4.837785 4.632305 2.719876 4.029227 5.902596 16 C 2.455720 1.480638 2.508249 2.870268 3.432222 17 C 3.626476 2.464112 3.763993 4.178668 4.474483 18 H 3.999473 2.734679 4.638797 4.835654 4.656176 19 H 4.535656 3.468781 4.213828 4.866452 5.443015 6 7 8 9 10 6 H 0.000000 7 H 2.474860 0.000000 8 H 4.297080 4.898060 0.000000 9 S 3.997183 3.790934 2.667976 0.000000 10 O 3.270983 2.559651 3.670020 1.465932 0.000000 11 O 5.342600 4.787053 3.052552 1.442123 2.581702 12 C 3.459763 2.199120 3.479800 3.090237 2.641415 13 C 4.524026 2.688594 4.652556 4.132197 3.562926 14 H 5.498552 3.768344 4.934880 4.663133 4.345718 15 H 4.713446 2.512531 5.594515 4.785108 3.925793 16 C 3.957910 3.477186 2.195721 2.709573 3.010231 17 C 5.256653 4.657441 2.679724 3.626116 4.154954 18 H 5.891749 5.597013 2.498527 3.981947 4.805924 19 H 5.928293 4.952766 3.758590 4.412341 4.753964 11 12 13 14 15 11 O 0.000000 12 C 3.618636 0.000000 13 C 4.372582 1.337987 0.000000 14 H 4.591848 2.131770 1.081262 0.000000 15 H 5.125679 2.132250 1.079429 1.805322 0.000000 16 C 2.996727 1.484532 2.484602 2.765293 3.483215 17 C 3.399185 2.486237 2.955207 2.712651 4.034627 18 H 3.585140 3.484301 4.033682 3.736273 5.113078 19 H 4.048278 2.773584 2.722482 2.107227 3.747461 16 17 18 19 16 C 0.000000 17 C 1.340129 0.000000 18 H 2.133174 1.079364 0.000000 19 H 2.136364 1.079257 1.800129 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 -0.167339 -1.321541 1.519662 2 6 0 -0.316214 0.034919 1.390581 3 6 0 1.099578 -1.372642 -0.508844 4 6 0 0.545024 -2.055513 0.525756 5 1 0 -0.686401 -1.858740 2.317445 6 1 0 0.535395 -3.146053 0.540498 7 1 0 1.428829 -1.893847 -1.398236 8 1 0 -0.905268 0.578245 2.127632 9 16 0 -1.650582 0.070405 -0.383285 10 8 0 -0.891540 -0.821497 -1.264945 11 8 0 -1.883953 1.473403 -0.621721 12 6 0 1.439631 0.060950 -0.390873 13 6 0 2.367369 0.616068 -1.179134 14 1 0 2.680676 1.647076 -1.089766 15 1 0 2.859851 0.087384 -1.981082 16 6 0 0.730733 0.804545 0.680745 17 6 0 1.031427 2.064850 1.023033 18 1 0 0.508847 2.610823 1.793650 19 1 0 1.810080 2.643571 0.550192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047619 1.0943050 0.9218404 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 348.8600185280 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998177 -0.031066 0.030145 -0.042064 Ang= -6.92 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) = 0.113856435131E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0003 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 -0.003512167 -0.008168570 0.006903052 2 6 0.010589656 0.006571254 0.014078230 3 6 0.007824334 0.001486917 -0.008031357 4 6 -0.005062043 -0.006344658 0.010125383 5 1 -0.000428023 -0.001646285 -0.001767620 6 1 -0.001459816 0.001887344 0.000440494 7 1 0.002683259 -0.002247553 -0.004576774 8 1 -0.001319811 0.004332342 0.000821404 9 16 -0.002705874 0.001743971 -0.024778715 10 8 -0.006007771 0.007644883 0.005895731 11 8 -0.002192092 -0.007611882 0.004889514 12 6 -0.001629194 -0.000922043 0.002113046 13 6 0.001724135 0.000691776 -0.003912200 14 1 0.000275228 0.000252450 -0.000780299 15 1 0.001154367 -0.000659298 0.000097892 16 6 0.000955373 0.001485877 -0.002564460 17 6 -0.001208494 0.000842937 0.000966891 18 1 -0.000089594 0.000470884 0.000412784 19 1 0.000408525 0.000189655 -0.000332994 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778715 RMS 0.005502668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015315596 RMS 0.003033414 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 DE= -1.36D-02 DEPred=-1.41D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-01 DXNew= 8.4853D-01 2.3500D+00 Trust test= 9.66D-01 RLast= 7.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.01358 0.01589 0.01756 0.02029 Eigenvalues --- 0.02123 0.02417 0.02897 0.02946 0.02949 Eigenvalues --- 0.02991 0.03392 0.03948 0.04950 0.05173 Eigenvalues --- 0.08274 0.11183 0.11854 0.13346 0.14620 Eigenvalues --- 0.15701 0.15795 0.16000 0.16000 0.16003 Eigenvalues --- 0.16057 0.17082 0.18980 0.22281 0.24936 Eigenvalues --- 0.25402 0.30260 0.32727 0.32885 0.33370 Eigenvalues --- 0.34878 0.35618 0.35758 0.35883 0.35915 Eigenvalues --- 0.36008 0.36074 0.37736 0.38672 0.45015 Eigenvalues --- 0.58312 0.61671 0.68824 0.934451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61849660D-03 EMin= 1.14597667D-02 Quartic linear search produced a step of 0.09590. Iteration 1 RMS(Cart)= 0.02930822 RMS(Int)= 0.00074533 Iteration 2 RMS(Cart)= 0.00068309 RMS(Int)= 0.00043265 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00043265 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 0.01104 -0.00821 0.03083 0.02255 2.61279 R2 2.69511 0.00120 0.00762 0.00842 0.01623 2.71134 R3 2.06531 -0.00070 0.00085 -0.00174 -0.00090 2.06442 R4 2.05749 0.00406 -0.00056 0.01204 0.01148 2.06897 R5 4.19519 0.01532 0.00000 0.00000 0.00000 4.19519 R6 2.79800 0.00377 -0.00012 0.01212 0.01189 2.80990 R7 2.56630 0.01437 -0.00847 0.04102 0.03280 2.59910 R8 2.04499 0.00536 -0.00188 0.01639 0.01452 2.05951 R9 4.15740 0.00410 0.00000 0.00000 0.00000 4.15740 R10 2.79318 0.00221 0.00001 0.00698 0.00705 2.80023 R11 2.06109 -0.00147 0.00059 -0.00372 -0.00312 2.05797 R12 2.77021 -0.00794 -0.00715 -0.01446 -0.02171 2.74850 R13 2.72522 -0.00884 -0.00204 -0.01018 -0.01222 2.71300 R14 2.52843 0.00531 -0.00236 0.01177 0.00941 2.53784 R15 2.80536 0.00479 0.00015 0.01262 0.01270 2.81806 R16 2.04329 0.00040 -0.00042 0.00142 0.00100 2.04429 R17 2.03982 0.00081 -0.00057 0.00268 0.00211 2.04194 R18 2.53248 0.00114 -0.00047 0.00289 0.00241 2.53489 R19 2.03970 0.00061 -0.00007 0.00183 0.00176 2.04146 R20 2.03950 0.00056 -0.00021 0.00167 0.00147 2.04097 A1 2.09199 -0.00155 0.00045 -0.00523 -0.00492 2.08706 A2 2.09854 0.00264 0.00563 0.01398 0.01890 2.11744 A3 2.08629 -0.00118 -0.00667 -0.01131 -0.01857 2.06772 A4 2.08157 -0.00006 0.00340 0.01470 0.01757 2.09914 A5 1.72779 -0.00050 0.00011 -0.00779 -0.00721 1.72058 A6 2.07458 0.00134 0.00486 0.00777 0.01191 2.08649 A7 1.78006 0.00133 -0.00814 -0.00862 -0.01692 1.76314 A8 2.03499 -0.00039 -0.00029 -0.00846 -0.01011 2.02488 A9 1.60443 -0.00281 -0.00690 -0.01551 -0.02236 1.58207 A10 2.10388 0.00119 0.00239 0.01339 0.01513 2.11901 A11 1.58902 0.00006 -0.00151 -0.00811 -0.00914 1.57988 A12 2.11864 -0.00008 0.00442 0.00090 0.00508 2.12371 A13 1.68460 0.00069 -0.00658 0.00428 -0.00271 1.68189 A14 2.05187 -0.00101 -0.00377 -0.01175 -0.01634 2.03553 A15 1.56347 -0.00147 -0.00534 -0.01408 -0.01936 1.54411 A16 2.06702 -0.00005 -0.00158 0.00390 0.00206 2.06908 A17 2.09525 -0.00158 -0.00745 -0.01447 -0.02297 2.07228 A18 2.11376 0.00155 0.00869 0.00798 0.01517 2.12893 A19 1.73110 -0.00106 -0.00380 0.00322 -0.00096 1.73014 A20 1.81824 0.00016 -0.00251 0.00128 -0.00154 1.81670 A21 2.18495 0.00173 0.01474 0.03379 0.04856 2.23351 A22 1.99802 0.00433 0.00448 0.01106 0.01583 2.01384 A23 2.11169 -0.00187 0.00353 -0.00569 -0.00264 2.10905 A24 2.01925 0.00046 -0.00128 0.00171 0.00022 2.01947 A25 2.15144 0.00143 -0.00124 0.00493 0.00321 2.15465 A26 2.15056 0.00064 -0.00014 0.00432 0.00415 2.15472 A27 2.15417 -0.00001 -0.00083 0.00056 -0.00030 2.15387 A28 1.97819 -0.00063 0.00101 -0.00463 -0.00365 1.97454 A29 2.00794 0.00059 0.00002 0.00631 0.00634 2.01428 A30 2.12356 -0.00228 0.00095 -0.01031 -0.00940 2.11416 A31 2.15111 0.00170 -0.00083 0.00418 0.00331 2.15442 A32 2.15247 0.00018 -0.00035 0.00120 0.00085 2.15332 A33 2.15827 -0.00010 0.00006 -0.00050 -0.00044 2.15783 A34 1.97237 -0.00008 0.00031 -0.00071 -0.00040 1.97197 D1 3.08695 -0.00077 -0.00412 -0.00761 -0.01249 3.07446 D2 1.18005 -0.00202 0.00426 0.00247 0.00638 1.18643 D3 -0.51722 0.00124 0.01096 0.02324 0.03404 -0.48318 D4 0.06694 0.00015 0.00955 0.01747 0.02690 0.09384 D5 -1.83996 -0.00109 0.01793 0.02755 0.04577 -1.79419 D6 2.74595 0.00216 0.02464 0.04832 0.07343 2.81939 D7 0.03821 -0.00043 -0.00490 -0.00439 -0.00917 0.02904 D8 -2.97659 0.00023 0.01634 0.01785 0.03239 -2.94419 D9 3.05908 -0.00108 -0.01864 -0.02753 -0.04484 3.01424 D10 0.04428 -0.00042 0.00260 -0.00530 -0.00328 0.04100 D11 -0.87278 -0.00081 0.00258 -0.00956 -0.00698 -0.87976 D12 3.14128 -0.00231 -0.01108 -0.04927 -0.06026 3.08102 D13 -3.01354 -0.00099 0.00167 -0.01977 -0.01792 -3.03146 D14 1.00053 -0.00250 -0.01199 -0.05949 -0.07121 0.92932 D15 1.21511 -0.00007 0.00608 -0.00575 0.00005 1.21516 D16 -1.05401 -0.00157 -0.00757 -0.04546 -0.05323 -1.10724 D17 0.53151 -0.00067 -0.00944 -0.02093 -0.03042 0.50109 D18 -2.57479 -0.00103 -0.01232 -0.02669 -0.03901 -2.61380 D19 -3.06053 0.00135 0.00652 0.01502 0.02114 -3.03939 D20 0.11636 0.00099 0.00365 0.00926 0.01254 0.12890 D21 -1.23777 0.00131 -0.00669 -0.00427 -0.01082 -1.24859 D22 1.93912 0.00095 -0.00957 -0.01003 -0.01942 1.91971 D23 -2.87511 0.00013 0.01274 0.00587 0.01940 -2.85571 D24 0.13828 -0.00077 -0.00787 -0.01831 -0.02650 0.11178 D25 -1.16119 0.00109 0.00453 0.00739 0.01215 -1.14904 D26 1.85220 0.00019 -0.01608 -0.01679 -0.03375 1.81845 D27 0.41214 -0.00060 -0.00231 -0.01404 -0.01614 0.39600 D28 -2.85765 -0.00151 -0.02292 -0.03822 -0.06204 -2.91969 D29 1.15056 0.00062 0.00526 -0.00493 0.00057 1.15113 D30 -3.02238 0.00189 0.00664 0.00781 0.01434 -3.00804 D31 -0.96804 0.00073 0.00111 -0.00557 -0.00451 -0.97255 D32 2.73598 0.00113 0.01399 0.03669 0.05046 2.78644 D33 -0.36383 0.00036 0.00319 0.01209 0.01504 -0.34878 D34 -0.26414 0.00024 -0.00166 0.01536 0.01409 -0.25004 D35 2.91924 -0.00053 -0.01247 -0.00924 -0.02132 2.89792 D36 -1.95954 0.00030 0.00934 0.01860 0.02779 -1.93175 D37 1.22384 -0.00047 -0.00146 -0.00599 -0.00763 1.21622 D38 -0.14705 -0.00085 -0.00440 0.00259 -0.00192 -0.14897 D39 1.85455 -0.00067 -0.00341 0.02399 0.02086 1.87541 D40 -3.08460 -0.00078 -0.01009 -0.02689 -0.03701 -3.12161 D41 0.08315 -0.00127 -0.01179 -0.03979 -0.05162 0.03153 D42 0.01195 0.00002 0.00160 -0.00049 0.00115 0.01310 D43 -3.10348 -0.00047 -0.00011 -0.01339 -0.01346 -3.11694 D44 -0.10229 0.00059 0.00268 0.00670 0.00925 -0.09304 D45 3.00338 0.00087 0.00568 0.01224 0.01778 3.02116 D46 3.08214 -0.00011 -0.00886 -0.01823 -0.02703 3.05511 D47 -0.09537 0.00017 -0.00586 -0.01269 -0.01851 -0.11388 D48 -0.05182 0.00027 0.00350 0.00568 0.00914 -0.04268 D49 3.10445 0.00024 0.00211 0.00640 0.00848 3.11293 D50 3.12801 -0.00009 0.00034 -0.00057 -0.00019 3.12782 D51 0.00110 -0.00012 -0.00105 0.00016 -0.00085 0.00024 Item Value Threshold Converged? Maximum Force 0.014139 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.109844 0.001800 NO RMS Displacement 0.029121 0.001200 NO Predicted change in Energy=-1.508025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381036 -1.001633 1.740458 2 6 0 -0.255326 0.329455 1.388224 3 6 0 0.917259 -1.619791 -0.200885 4 6 0 0.209052 -2.012595 0.910791 5 1 0 -1.042466 -1.314353 2.551719 6 1 0 -0.050668 -3.054797 1.090644 7 1 0 1.158162 -2.322421 -0.998406 8 1 0 -0.753687 1.105822 1.977789 9 16 0 -1.516146 0.309137 -0.438883 10 8 0 -0.920492 -0.830984 -1.117649 11 8 0 -1.535446 1.679823 -0.865449 12 6 0 1.506000 -0.264312 -0.309682 13 6 0 2.507093 -0.015530 -1.169614 14 1 0 2.979628 0.952315 -1.270904 15 1 0 2.915700 -0.759497 -1.838293 16 6 0 0.920915 0.769337 0.592028 17 6 0 1.420960 2.007499 0.719625 18 1 0 0.989003 2.759414 1.363882 19 1 0 2.287982 2.360928 0.181264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382630 0.000000 3 C 2.415885 2.774848 0.000000 4 C 1.434780 2.434910 1.375382 0.000000 5 H 1.092442 2.162271 3.392734 2.178642 0.000000 6 H 2.178734 3.403468 2.159669 1.089030 2.479425 7 H 3.408076 3.837499 1.089845 2.154492 4.296784 8 H 2.153268 1.094850 3.868804 3.433639 2.504005 9 S 2.784981 2.219999 3.114300 3.191922 3.435665 10 O 2.913574 2.840504 2.200001 2.605119 3.703078 11 O 3.913262 2.922540 4.164715 4.453341 4.570028 12 C 2.882294 2.517482 1.481816 2.495621 3.973020 13 C 4.216895 3.780543 2.457573 3.687458 5.304209 14 H 4.917344 4.233656 3.466127 4.607231 5.993953 15 H 4.871812 4.653132 2.723046 4.056312 5.936931 16 C 2.479980 1.486933 2.517272 2.889205 3.469441 17 C 3.652966 2.464303 3.776014 4.203144 4.523244 18 H 4.020484 2.730138 4.650923 4.856510 4.704616 19 H 4.567445 3.471606 4.227415 4.897128 5.497148 6 7 8 9 10 6 H 0.000000 7 H 2.522256 0.000000 8 H 4.311846 4.926028 0.000000 9 S 3.975315 3.793426 2.656379 0.000000 10 O 3.252461 2.561133 3.655240 1.454443 0.000000 11 O 5.333619 4.826090 3.004102 1.435657 2.597291 12 C 3.488687 2.197987 3.495136 3.078783 2.619503 13 C 4.570345 2.677812 4.668647 4.101930 3.523635 14 H 5.551265 3.757112 4.951284 4.617133 4.291221 15 H 4.758825 2.497415 5.613047 4.768814 3.903948 16 C 3.977008 3.484929 2.199511 2.685857 2.979061 17 C 5.284901 4.665715 2.669286 3.585131 4.112780 18 H 5.912751 5.606610 2.479560 3.940760 4.763941 19 H 5.968779 4.960027 3.748939 4.366442 4.708479 11 12 13 14 15 11 O 0.000000 12 C 3.652250 0.000000 13 C 4.394184 1.342968 0.000000 14 H 4.591247 2.139090 1.081791 0.000000 15 H 5.168114 2.137549 1.080546 1.804527 0.000000 16 C 2.997821 1.491253 2.497070 2.782498 3.496135 17 C 3.370485 2.495561 2.973474 2.739537 4.053820 18 H 3.536705 3.494427 4.052593 3.764345 5.133110 19 H 4.022202 2.782877 2.742340 2.138073 3.769574 16 17 18 19 16 C 0.000000 17 C 1.341406 0.000000 18 H 2.135604 1.080293 0.000000 19 H 2.137933 1.080033 1.801312 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 -0.177844 -1.366387 1.503299 2 6 0 -0.355422 0.000283 1.392193 3 6 0 1.185748 -1.333614 -0.490702 4 6 0 0.603746 -2.061222 0.520998 5 1 0 -0.737854 -1.954236 2.234225 6 1 0 0.583573 -3.150014 0.510422 7 1 0 1.559533 -1.815125 -1.394138 8 1 0 -1.000676 0.532254 2.098840 9 16 0 -1.616977 0.023008 -0.434378 10 8 0 -0.798505 -0.820965 -1.290659 11 8 0 -1.946178 1.408749 -0.614536 12 6 0 1.459219 0.115829 -0.348910 13 6 0 2.363594 0.725667 -1.132342 14 1 0 2.609256 1.776228 -1.053322 15 1 0 2.912603 0.218870 -1.912934 16 6 0 0.678948 0.820919 0.708378 17 6 0 0.896468 2.096851 1.060589 18 1 0 0.322450 2.610409 1.818080 19 1 0 1.653455 2.721262 0.609419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966959 1.0986831 0.9220480 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 348.5464968199 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.007187 0.013381 -0.019741 Ang= -2.85 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) = 0.102077311948E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0003 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 0.001571395 0.001439646 -0.003994575 2 6 0.010589914 -0.004743509 0.015074905 3 6 -0.001159565 -0.001980679 0.006486351 4 6 0.000786004 0.006192660 -0.003925204 5 1 0.001280711 0.000907260 -0.000954715 6 1 0.001402135 0.001479476 -0.000678085 7 1 0.001013341 -0.000814225 0.000783749 8 1 0.000593880 -0.000004232 0.000365363 9 16 -0.007871306 0.003128244 -0.019299395 10 8 -0.003507974 0.003126198 0.001101751 11 8 -0.001226813 -0.004754673 0.002449138 12 6 -0.001535768 0.000359555 0.001527273 13 6 -0.002079431 -0.000389664 0.001424663 14 1 -0.000303662 -0.000276645 -0.000114340 15 1 0.000188451 -0.000104189 0.000305061 16 6 0.000953205 -0.002373891 -0.000736205 17 6 -0.000807729 -0.001174490 0.000168803 18 1 0.000053551 0.000021094 0.000132271 19 1 0.000059661 -0.000037937 -0.000116808 ------------------------------------------------------------------- Cartesian Forces: Max 0.019299395 RMS 0.004216381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016290960 RMS 0.002294041 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= -1.18D-03 DEPred=-1.51D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0588D-01 Trust test= 7.81D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.01314 0.01576 0.01829 0.02035 Eigenvalues --- 0.02123 0.02399 0.02808 0.02946 0.02948 Eigenvalues --- 0.02990 0.03422 0.03871 0.04665 0.04912 Eigenvalues --- 0.08365 0.11158 0.11715 0.13365 0.14645 Eigenvalues --- 0.15609 0.15786 0.15996 0.16000 0.16001 Eigenvalues --- 0.16052 0.17240 0.19017 0.22339 0.24959 Eigenvalues --- 0.25228 0.30266 0.32611 0.32774 0.33200 Eigenvalues --- 0.34906 0.35510 0.35759 0.35870 0.35908 Eigenvalues --- 0.35984 0.36018 0.37728 0.44089 0.55802 Eigenvalues --- 0.58321 0.60419 0.71621 0.913081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13548974D-04 EMin= 1.13178565D-02 Quartic linear search produced a step of -0.14447. Iteration 1 RMS(Cart)= 0.01067156 RMS(Int)= 0.00015374 Iteration 2 RMS(Cart)= 0.00014131 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002627 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61279 -0.00631 -0.00326 -0.00867 -0.01192 2.60087 R2 2.71134 -0.00425 -0.00234 -0.00088 -0.00323 2.70811 R3 2.06442 -0.00174 0.00013 -0.00433 -0.00420 2.06022 R4 2.06897 -0.00008 -0.00166 0.00335 0.00169 2.07065 R5 4.19519 0.01629 0.00000 0.00000 0.00000 4.19519 R6 2.80990 -0.00271 -0.00172 -0.00161 -0.00333 2.80657 R7 2.59910 -0.00865 -0.00474 -0.01034 -0.01508 2.58401 R8 2.05951 0.00018 -0.00210 0.00500 0.00291 2.06242 R9 4.15740 0.00402 0.00000 0.00000 0.00000 4.15740 R10 2.80023 -0.00304 -0.00102 -0.00436 -0.00539 2.79483 R11 2.05797 -0.00186 0.00045 -0.00521 -0.00476 2.05321 R12 2.74850 -0.00347 0.00314 -0.01085 -0.00771 2.74079 R13 2.71300 -0.00525 0.00177 -0.00904 -0.00728 2.70572 R14 2.53784 -0.00281 -0.00136 0.00000 -0.00136 2.53648 R15 2.81806 -0.00350 -0.00183 -0.00492 -0.00676 2.81130 R16 2.04429 -0.00037 -0.00014 -0.00045 -0.00059 2.04370 R17 2.04194 -0.00005 -0.00030 0.00072 0.00041 2.04235 R18 2.53489 -0.00134 -0.00035 -0.00081 -0.00115 2.53374 R19 2.04146 0.00007 -0.00025 0.00078 0.00053 2.04199 R20 2.04097 0.00009 -0.00021 0.00073 0.00052 2.04149 A1 2.08706 0.00057 0.00071 -0.00089 -0.00016 2.08690 A2 2.11744 -0.00064 -0.00273 0.00474 0.00205 2.11949 A3 2.06772 0.00013 0.00268 -0.00407 -0.00136 2.06636 A4 2.09914 0.00048 -0.00254 0.00635 0.00386 2.10300 A5 1.72058 -0.00055 0.00104 -0.00399 -0.00297 1.71761 A6 2.08649 -0.00087 -0.00172 0.00117 -0.00051 2.08598 A7 1.76314 0.00036 0.00244 -0.00017 0.00229 1.76543 A8 2.02488 0.00033 0.00146 -0.00433 -0.00278 2.02210 A9 1.58207 0.00031 0.00323 -0.00425 -0.00103 1.58104 A10 2.11901 0.00035 -0.00219 0.00349 0.00133 2.12033 A11 1.57988 0.00068 0.00132 -0.00262 -0.00135 1.57853 A12 2.12371 -0.00122 -0.00073 -0.00070 -0.00142 2.12230 A13 1.68189 -0.00066 0.00039 0.01074 0.01116 1.69306 A14 2.03553 0.00078 0.00236 -0.00261 -0.00020 2.03533 A15 1.54411 0.00074 0.00280 -0.00991 -0.00712 1.53699 A16 2.06908 0.00174 -0.00030 0.00527 0.00497 2.07406 A17 2.07228 0.00016 0.00332 -0.00459 -0.00125 2.07104 A18 2.12893 -0.00178 -0.00219 -0.00018 -0.00232 2.12660 A19 1.73014 -0.00356 0.00014 -0.00244 -0.00233 1.72781 A20 1.81670 0.00107 0.00022 0.00117 0.00133 1.81803 A21 2.23351 0.00220 -0.00702 0.03165 0.02464 2.25814 A22 2.01384 0.00170 -0.00229 0.00654 0.00422 2.01807 A23 2.10905 -0.00068 0.00038 -0.00224 -0.00182 2.10723 A24 2.01947 0.00050 -0.00003 0.00110 0.00108 2.02054 A25 2.15465 0.00018 -0.00046 0.00119 0.00076 2.15541 A26 2.15472 0.00004 -0.00060 0.00164 0.00104 2.15576 A27 2.15387 -0.00008 0.00004 -0.00034 -0.00030 2.15357 A28 1.97454 0.00004 0.00053 -0.00122 -0.00070 1.97385 A29 2.01428 -0.00059 -0.00092 0.00186 0.00094 2.01522 A30 2.11416 -0.00005 0.00136 -0.00387 -0.00250 2.11165 A31 2.15442 0.00063 -0.00048 0.00198 0.00151 2.15593 A32 2.15332 0.00008 -0.00012 0.00074 0.00061 2.15393 A33 2.15783 -0.00013 0.00006 -0.00079 -0.00073 2.15710 A34 1.97197 0.00005 0.00006 0.00007 0.00013 1.97210 D1 3.07446 0.00032 0.00180 0.00283 0.00471 3.07917 D2 1.18643 0.00009 -0.00092 0.00346 0.00257 1.18900 D3 -0.48318 0.00023 -0.00492 0.01052 0.00561 -0.47757 D4 0.09384 -0.00017 -0.00389 0.00480 0.00093 0.09477 D5 -1.79419 -0.00040 -0.00661 0.00543 -0.00122 -1.79540 D6 2.81939 -0.00026 -0.01061 0.01248 0.00183 2.82121 D7 0.02904 -0.00013 0.00132 0.00003 0.00135 0.03039 D8 -2.94419 -0.00076 -0.00468 -0.00320 -0.00780 -2.95199 D9 3.01424 0.00027 0.00648 -0.00108 0.00533 3.01957 D10 0.04100 -0.00036 0.00047 -0.00430 -0.00382 0.03718 D11 -0.87976 0.00088 0.00101 -0.00892 -0.00789 -0.88765 D12 3.08102 -0.00033 0.00871 -0.04391 -0.03519 3.04584 D13 -3.03146 0.00044 0.00259 -0.01430 -0.01171 -3.04317 D14 0.92932 -0.00077 0.01029 -0.04929 -0.03901 0.89031 D15 1.21516 0.00000 -0.00001 -0.00890 -0.00889 1.20628 D16 -1.10724 -0.00122 0.00769 -0.04389 -0.03618 -1.14342 D17 0.50109 -0.00062 0.00439 -0.01032 -0.00591 0.49519 D18 -2.61380 -0.00024 0.00564 -0.00949 -0.00385 -2.61765 D19 -3.03939 -0.00066 -0.00305 -0.00053 -0.00353 -3.04292 D20 0.12890 -0.00027 -0.00181 0.00030 -0.00148 0.12743 D21 -1.24859 -0.00006 0.00156 -0.00338 -0.00182 -1.25041 D22 1.91971 0.00032 0.00280 -0.00255 0.00023 1.91994 D23 -2.85571 -0.00105 -0.00280 -0.00829 -0.01114 -2.86686 D24 0.11178 -0.00019 0.00383 -0.00537 -0.00155 0.11024 D25 -1.14904 -0.00137 -0.00176 0.00305 0.00128 -1.14777 D26 1.81845 -0.00051 0.00488 0.00596 0.01088 1.82933 D27 0.39600 -0.00008 0.00233 -0.01021 -0.00790 0.38810 D28 -2.91969 0.00079 0.00896 -0.00730 0.00170 -2.91799 D29 1.15113 -0.00084 -0.00008 -0.01204 -0.01214 1.13899 D30 -3.00804 -0.00044 -0.00207 -0.00802 -0.01007 -3.01811 D31 -0.97255 0.00041 0.00065 -0.01146 -0.01082 -0.98337 D32 2.78644 -0.00018 -0.00729 0.01894 0.01167 2.79811 D33 -0.34878 0.00031 -0.00217 0.00997 0.00780 -0.34099 D34 -0.25004 0.00076 -0.00204 0.01674 0.01467 -0.23537 D35 2.89792 0.00126 0.00308 0.00776 0.01079 2.90872 D36 -1.93175 0.00111 -0.00401 0.00976 0.00575 -1.92599 D37 1.21622 0.00160 0.00110 0.00079 0.00187 1.21809 D38 -0.14897 0.00050 0.00028 0.01041 0.01069 -0.13828 D39 1.87541 -0.00015 -0.00301 0.02743 0.02447 1.89987 D40 -3.12161 0.00009 0.00535 -0.01644 -0.01110 -3.13271 D41 0.03153 -0.00004 0.00746 -0.02455 -0.01709 0.01444 D42 0.01310 -0.00045 -0.00017 -0.00675 -0.00691 0.00619 D43 -3.11694 -0.00058 0.00194 -0.01485 -0.01291 -3.12985 D44 -0.09304 0.00014 -0.00134 0.00097 -0.00036 -0.09340 D45 3.02116 -0.00026 -0.00257 0.00003 -0.00254 3.01862 D46 3.05511 0.00065 0.00391 -0.00825 -0.00434 3.05076 D47 -0.11388 0.00025 0.00267 -0.00920 -0.00652 -0.12040 D48 -0.04268 -0.00011 -0.00132 0.00401 0.00270 -0.03998 D49 3.11293 -0.00018 -0.00122 0.00207 0.00085 3.11379 D50 3.12782 0.00032 0.00003 0.00492 0.00494 3.13275 D51 0.00024 0.00025 0.00012 0.00298 0.00309 0.00334 Item Value Threshold Converged? Maximum Force 0.008890 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.066727 0.001800 NO RMS Displacement 0.010663 0.001200 NO Predicted change in Energy=-2.967216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383101 -0.996606 1.733063 2 6 0 -0.253861 0.328901 1.385808 3 6 0 0.920324 -1.620333 -0.197135 4 6 0 0.208049 -2.005584 0.904694 5 1 0 -1.044117 -1.310910 2.541057 6 1 0 -0.048916 -3.045512 1.086423 7 1 0 1.171717 -2.327661 -0.989352 8 1 0 -0.748528 1.108907 1.975339 9 16 0 -1.512394 0.309728 -0.442887 10 8 0 -0.909152 -0.821250 -1.121518 11 8 0 -1.570756 1.683396 -0.842505 12 6 0 1.506650 -0.266979 -0.306615 13 6 0 2.504871 -0.019569 -1.169156 14 1 0 2.971489 0.949704 -1.280380 15 1 0 2.921329 -0.768593 -1.827620 16 6 0 0.921917 0.765701 0.590516 17 6 0 1.421498 2.003230 0.719628 18 1 0 0.990592 2.754418 1.365904 19 1 0 2.288875 2.356828 0.181396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376321 0.000000 3 C 2.411144 2.771991 0.000000 4 C 1.433070 2.427891 1.367400 0.000000 5 H 1.090221 2.155942 3.384150 2.174437 0.000000 6 H 2.174359 3.393862 2.148973 1.086511 2.472899 7 H 3.405982 3.838096 1.091384 2.149372 4.290395 8 H 2.150680 1.095743 3.866971 3.429487 2.502583 9 S 2.777872 2.220000 3.115067 3.183798 3.427780 10 O 2.907940 2.835303 2.200000 2.599292 3.697626 11 O 3.902113 2.921343 4.187673 4.452575 4.548814 12 C 2.874683 2.513716 1.478963 2.485233 3.963009 13 C 4.209259 3.776225 2.453173 3.677023 5.294200 14 H 4.911439 4.230465 3.462049 4.598355 5.986555 15 H 4.863097 4.648919 2.718080 4.044450 5.924880 16 C 2.472693 1.485172 2.512678 2.878947 3.461533 17 C 3.644537 2.460488 3.771185 4.192529 4.514464 18 H 4.011486 2.726204 4.646124 4.845895 4.695520 19 H 4.559896 3.468228 4.223035 4.887089 5.489002 6 7 8 9 10 6 H 0.000000 7 H 2.512787 0.000000 8 H 4.305674 4.928158 0.000000 9 S 3.967139 3.802485 2.658947 0.000000 10 O 3.249977 2.572305 3.652648 1.450363 0.000000 11 O 5.329102 4.861203 2.991043 1.431805 2.605537 12 C 3.475714 2.196525 3.490875 3.076652 2.609096 13 C 4.556950 2.671501 4.663252 4.095647 3.507209 14 H 5.539526 3.750333 4.946067 4.606101 4.268593 15 H 4.743244 2.488881 5.608508 4.768454 3.895373 16 C 3.964061 3.482423 2.196796 2.683599 2.966865 17 C 5.271286 4.662577 2.661887 3.581496 4.098712 18 H 5.898972 5.604245 2.470558 3.938677 4.752020 19 H 5.955638 4.956121 3.741839 4.362339 4.693096 11 12 13 14 15 11 O 0.000000 12 C 3.682603 0.000000 13 C 4.429168 1.342250 0.000000 14 H 4.621907 2.138758 1.081477 0.000000 15 H 5.211672 2.136911 1.080763 1.804031 0.000000 16 C 3.018133 1.487677 2.493760 2.781161 3.492719 17 C 3.390595 2.492844 2.972022 2.740879 4.052279 18 H 3.547486 3.491772 4.051490 3.766134 5.132051 19 H 4.049523 2.781078 2.741881 2.140736 3.768873 16 17 18 19 16 C 0.000000 17 C 1.340795 0.000000 18 H 2.135635 1.080572 0.000000 19 H 2.137204 1.080309 1.801853 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 -0.157311 -1.354621 1.505054 2 6 0 -0.355614 0.002349 1.388567 3 6 0 1.216438 -1.315109 -0.476075 4 6 0 0.640082 -2.039035 0.530666 5 1 0 -0.707022 -1.949019 2.235185 6 1 0 0.642718 -3.125542 0.529540 7 1 0 1.612717 -1.798263 -1.370862 8 1 0 -1.009693 0.531004 2.090961 9 16 0 -1.611352 -0.008934 -0.442114 10 8 0 -0.769942 -0.832329 -1.289228 11 8 0 -2.004389 1.358098 -0.605858 12 6 0 1.460250 0.137661 -0.344376 13 6 0 2.352162 0.757798 -1.132766 14 1 0 2.571420 1.814945 -1.069847 15 1 0 2.921463 0.251691 -1.899447 16 6 0 0.664875 0.834708 0.701897 17 6 0 0.857144 2.115850 1.047495 18 1 0 0.273042 2.622626 1.802239 19 1 0 1.603493 2.751734 0.593973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055190 1.0960992 0.9221680 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 348.7976339398 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.002602 0.000646 -0.009884 Ang= 1.17 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) = 0.982918165590E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0003 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 0.000214637 -0.001679515 -0.000933951 2 6 0.010443715 0.000715216 0.015668558 3 6 0.003141520 -0.002213911 0.000596764 4 6 -0.001374722 0.001666789 0.000852824 5 1 0.000322744 0.000463825 0.000096146 6 1 0.000545930 -0.000274520 -0.000235252 7 1 0.000755478 -0.000398403 0.000890711 8 1 0.000316260 -0.000169278 0.000254014 9 16 -0.009753449 0.002382760 -0.017938494 10 8 -0.003604785 0.002445290 -0.000718802 11 8 -0.000719534 -0.002977428 0.001321065 12 6 -0.000352420 0.000867549 -0.000362631 13 6 -0.000576585 -0.000165390 0.000775663 14 1 -0.000142177 -0.000185041 -0.000033204 15 1 -0.000069885 0.000064730 0.000055188 16 6 0.000843209 -0.000594579 -0.000423064 17 6 -0.000093648 0.000053767 0.000150689 18 1 0.000059535 -0.000005055 -0.000020700 19 1 0.000044177 0.000003194 0.000004478 ------------------------------------------------------------------- Cartesian Forces: Max 0.017938494 RMS 0.003835105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017485711 RMS 0.001899207 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.79D-04 DEPred=-2.97D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 1.4270D+00 2.8178D-01 Trust test= 1.28D+00 RLast= 9.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00979 0.01224 0.01574 0.01850 0.02009 Eigenvalues --- 0.02109 0.02355 0.02839 0.02947 0.02950 Eigenvalues --- 0.02996 0.03498 0.03619 0.04138 0.04904 Eigenvalues --- 0.08322 0.11157 0.11561 0.13389 0.14342 Eigenvalues --- 0.15572 0.15737 0.15998 0.16001 0.16006 Eigenvalues --- 0.16047 0.17153 0.19087 0.22310 0.24959 Eigenvalues --- 0.25298 0.30216 0.32698 0.32914 0.33344 Eigenvalues --- 0.34915 0.35484 0.35757 0.35893 0.35915 Eigenvalues --- 0.36012 0.36101 0.37870 0.44549 0.57646 Eigenvalues --- 0.59759 0.60534 0.70387 0.876561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53976687D-04 EMin= 9.79109041D-03 Quartic linear search produced a step of 0.40182. Iteration 1 RMS(Cart)= 0.01234119 RMS(Int)= 0.00022142 Iteration 2 RMS(Cart)= 0.00020842 RMS(Int)= 0.00003892 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003892 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 0.00024 -0.00479 0.00402 -0.00078 2.60009 R2 2.70811 -0.00110 -0.00130 -0.00155 -0.00284 2.70527 R3 2.06022 -0.00026 -0.00169 -0.00058 -0.00227 2.05795 R4 2.07065 -0.00013 0.00068 0.00018 0.00085 2.07151 R5 4.19519 0.01749 0.00000 0.00000 0.00000 4.19519 R6 2.80657 0.00010 -0.00134 0.00244 0.00111 2.80768 R7 2.58401 0.00011 -0.00606 0.00498 -0.00106 2.58295 R8 2.06242 -0.00021 0.00117 -0.00004 0.00113 2.06354 R9 4.15740 0.00536 0.00000 0.00000 0.00000 4.15740 R10 2.79483 0.00020 -0.00217 0.00113 -0.00106 2.79377 R11 2.05321 0.00009 -0.00191 0.00079 -0.00112 2.05209 R12 2.74079 -0.00131 -0.00310 -0.00237 -0.00545 2.73533 R13 2.70572 -0.00320 -0.00292 -0.00519 -0.00811 2.69761 R14 2.53648 -0.00115 -0.00055 -0.00131 -0.00186 2.53463 R15 2.81130 -0.00039 -0.00271 -0.00137 -0.00411 2.80719 R16 2.04370 -0.00022 -0.00024 -0.00069 -0.00092 2.04277 R17 2.04235 -0.00011 0.00016 -0.00021 -0.00004 2.04230 R18 2.53374 0.00006 -0.00046 0.00071 0.00025 2.53398 R19 2.04199 -0.00004 0.00021 -0.00005 0.00016 2.04214 R20 2.04149 0.00003 0.00021 0.00023 0.00044 2.04193 A1 2.08690 0.00016 -0.00007 -0.00076 -0.00085 2.08605 A2 2.11949 -0.00042 0.00083 -0.00150 -0.00068 2.11881 A3 2.06636 0.00029 -0.00055 0.00306 0.00251 2.06888 A4 2.10300 -0.00007 0.00155 -0.00066 0.00090 2.10390 A5 1.71761 -0.00048 -0.00119 -0.00290 -0.00408 1.71352 A6 2.08598 -0.00015 -0.00020 0.00016 -0.00005 2.08593 A7 1.76543 0.00065 0.00092 0.00456 0.00548 1.77091 A8 2.02210 0.00026 -0.00112 -0.00057 -0.00171 2.02039 A9 1.58104 -0.00027 -0.00041 0.00121 0.00078 1.58182 A10 2.12033 0.00006 0.00053 -0.00175 -0.00127 2.11907 A11 1.57853 0.00085 -0.00054 0.00025 -0.00034 1.57819 A12 2.12230 -0.00069 -0.00057 -0.00030 -0.00088 2.12142 A13 1.69306 -0.00058 0.00449 0.01415 0.01866 1.71172 A14 2.03533 0.00055 -0.00008 0.00123 0.00117 2.03650 A15 1.53699 0.00035 -0.00286 -0.00684 -0.00969 1.52730 A16 2.07406 0.00049 0.00200 0.00169 0.00367 2.07773 A17 2.07104 0.00043 -0.00050 0.00332 0.00278 2.07382 A18 2.12660 -0.00084 -0.00093 -0.00357 -0.00455 2.12205 A19 1.72781 -0.00283 -0.00094 0.00016 -0.00090 1.72692 A20 1.81803 0.00108 0.00053 0.00254 0.00282 1.82086 A21 2.25814 0.00123 0.00990 0.01499 0.02488 2.28302 A22 2.01807 0.00192 0.00170 0.00308 0.00475 2.02282 A23 2.10723 -0.00033 -0.00073 -0.00110 -0.00182 2.10540 A24 2.02054 0.00048 0.00043 0.00129 0.00169 2.02224 A25 2.15541 -0.00015 0.00031 -0.00019 0.00012 2.15554 A26 2.15576 0.00002 0.00042 0.00046 0.00088 2.15663 A27 2.15357 -0.00003 -0.00012 -0.00017 -0.00030 2.15327 A28 1.97385 0.00001 -0.00028 -0.00031 -0.00059 1.97326 A29 2.01522 -0.00015 0.00038 0.00044 0.00081 2.01603 A30 2.11165 -0.00001 -0.00101 -0.00087 -0.00188 2.10978 A31 2.15593 0.00015 0.00061 0.00039 0.00100 2.15693 A32 2.15393 0.00006 0.00025 0.00057 0.00082 2.15475 A33 2.15710 -0.00003 -0.00029 -0.00017 -0.00047 2.15664 A34 1.97210 -0.00003 0.00005 -0.00039 -0.00033 1.97176 D1 3.07917 0.00009 0.00189 0.00429 0.00619 3.08537 D2 1.18900 -0.00035 0.00103 0.00094 0.00197 1.19097 D3 -0.47757 0.00028 0.00226 0.00120 0.00345 -0.47411 D4 0.09477 -0.00021 0.00037 -0.00197 -0.00159 0.09318 D5 -1.79540 -0.00065 -0.00049 -0.00532 -0.00581 -1.80122 D6 2.82121 -0.00003 0.00073 -0.00506 -0.00433 2.81688 D7 0.03039 -0.00018 0.00054 0.00220 0.00275 0.03314 D8 -2.95199 -0.00061 -0.00314 -0.00739 -0.01056 -2.96255 D9 3.01957 0.00005 0.00214 0.00787 0.01003 3.02960 D10 0.03718 -0.00038 -0.00153 -0.00172 -0.00327 0.03391 D11 -0.88765 0.00004 -0.00317 -0.01091 -0.01405 -0.90170 D12 3.04584 -0.00043 -0.01414 -0.02918 -0.04329 3.00255 D13 -3.04317 0.00007 -0.00471 -0.01063 -0.01532 -3.05850 D14 0.89031 -0.00039 -0.01567 -0.02891 -0.04456 0.84575 D15 1.20628 -0.00021 -0.00357 -0.01082 -0.01435 1.19192 D16 -1.14342 -0.00067 -0.01454 -0.02909 -0.04359 -1.18701 D17 0.49519 -0.00036 -0.00237 0.00032 -0.00204 0.49315 D18 -2.61765 -0.00016 -0.00155 0.00185 0.00031 -2.61735 D19 -3.04292 -0.00026 -0.00142 -0.00266 -0.00407 -3.04699 D20 0.12743 -0.00006 -0.00059 -0.00113 -0.00173 0.12570 D21 -1.25041 0.00036 -0.00073 0.00296 0.00223 -1.24818 D22 1.91994 0.00056 0.00009 0.00449 0.00457 1.92451 D23 -2.86686 -0.00090 -0.00448 -0.01581 -0.02026 -2.88712 D24 0.11024 -0.00033 -0.00062 -0.00522 -0.00585 0.10438 D25 -1.14777 -0.00105 0.00051 0.00082 0.00136 -1.14641 D26 1.82933 -0.00048 0.00437 0.01140 0.01577 1.84509 D27 0.38810 -0.00010 -0.00317 -0.00705 -0.01022 0.37788 D28 -2.91799 0.00047 0.00068 0.00353 0.00419 -2.91380 D29 1.13899 -0.00032 -0.00488 -0.01254 -0.01741 1.12158 D30 -3.01811 -0.00017 -0.00405 -0.01307 -0.01705 -3.03516 D31 -0.98337 0.00041 -0.00435 -0.01231 -0.01669 -1.00006 D32 2.79811 -0.00026 0.00469 0.00421 0.00890 2.80701 D33 -0.34099 0.00011 0.00313 0.00809 0.01121 -0.32977 D34 -0.23537 0.00053 0.00590 0.01274 0.01863 -0.21674 D35 2.90872 0.00090 0.00434 0.01662 0.02095 2.92967 D36 -1.92599 0.00099 0.00231 0.00030 0.00257 -1.92342 D37 1.21809 0.00136 0.00075 0.00418 0.00489 1.22298 D38 -0.13828 0.00039 0.00430 0.01254 0.01684 -0.12144 D39 1.89987 -0.00018 0.00983 0.02518 0.03522 1.93510 D40 -3.13271 0.00014 -0.00446 -0.00211 -0.00657 -3.13928 D41 0.01444 0.00022 -0.00687 0.00226 -0.00462 0.00982 D42 0.00619 -0.00026 -0.00278 -0.00630 -0.00907 -0.00288 D43 -3.12985 -0.00018 -0.00519 -0.00193 -0.00711 -3.13697 D44 -0.09340 0.00018 -0.00014 -0.00419 -0.00435 -0.09775 D45 3.01862 -0.00003 -0.00102 -0.00579 -0.00682 3.01180 D46 3.05076 0.00056 -0.00175 -0.00019 -0.00196 3.04880 D47 -0.12040 0.00035 -0.00262 -0.00179 -0.00443 -0.12483 D48 -0.03998 -0.00009 0.00108 0.00000 0.00109 -0.03889 D49 3.11379 -0.00013 0.00034 -0.00160 -0.00125 3.11254 D50 3.13275 0.00013 0.00198 0.00166 0.00364 3.13639 D51 0.00334 0.00009 0.00124 0.00006 0.00129 0.00463 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.090492 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-1.130049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388812 -0.993983 1.727503 2 6 0 -0.254545 0.331038 1.381927 3 6 0 0.923498 -1.621651 -0.196415 4 6 0 0.202641 -2.002031 0.900817 5 1 0 -1.047945 -1.305353 2.536553 6 1 0 -0.047813 -3.042667 1.084027 7 1 0 1.190931 -2.336367 -0.977492 8 1 0 -0.744493 1.113375 1.973148 9 16 0 -1.510930 0.308944 -0.448213 10 8 0 -0.895484 -0.809666 -1.130216 11 8 0 -1.618642 1.683146 -0.819367 12 6 0 1.507018 -0.267812 -0.307312 13 6 0 2.504840 -0.022238 -1.169310 14 1 0 2.967255 0.947653 -1.287702 15 1 0 2.924778 -0.773972 -1.822416 16 6 0 0.923843 0.764541 0.587599 17 6 0 1.426399 2.000617 0.720392 18 1 0 0.997758 2.751590 1.368561 19 1 0 2.296190 2.352653 0.184573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375911 0.000000 3 C 2.411967 2.773435 0.000000 4 C 1.431567 2.425632 1.366837 0.000000 5 H 1.089022 2.154163 3.384634 2.173696 0.000000 6 H 2.174269 3.393135 2.145289 1.085917 2.475551 7 H 3.408017 3.843345 1.091980 2.148614 4.292326 8 H 2.151234 1.096194 3.869052 3.428222 2.501950 9 S 2.773176 2.220000 3.117216 3.177548 3.424782 10 O 2.908134 2.832467 2.200000 2.598597 3.703261 11 O 3.894361 2.921413 4.215712 4.456078 4.529792 12 C 2.874364 2.513017 1.478402 2.483645 3.961300 13 C 4.208211 3.774628 2.450568 3.674932 5.291700 14 H 4.911680 4.229318 3.459649 4.597102 5.985215 15 H 4.861091 4.647252 2.714324 4.041554 5.921613 16 C 2.472823 1.485760 2.511691 2.876136 3.459889 17 C 3.643747 2.459817 3.770181 4.189430 4.511126 18 H 4.010079 2.725347 4.645417 4.842304 4.691257 19 H 4.559588 3.467973 4.221910 4.884590 5.485987 6 7 8 9 10 6 H 0.000000 7 H 2.506632 0.000000 8 H 4.306806 4.934861 0.000000 9 S 3.965068 3.818096 2.664117 0.000000 10 O 3.256948 2.589839 3.654004 1.447477 0.000000 11 O 5.331390 4.906647 2.981092 1.427512 2.614134 12 C 3.471763 2.197265 3.489624 3.075794 2.596688 13 C 4.551544 2.668022 4.660775 4.093418 3.490526 14 H 5.535195 3.746511 4.943448 4.600743 4.246614 15 H 4.736104 2.482177 5.606418 4.768295 3.882630 16 C 3.960478 3.483745 2.196537 2.684883 2.956174 17 C 5.266900 4.663441 2.658828 3.585429 4.088225 18 H 5.894709 5.606121 2.466721 3.944706 4.744554 19 H 5.950869 4.955693 3.739059 4.367073 4.681422 11 12 13 14 15 11 O 0.000000 12 C 3.719971 0.000000 13 C 4.475924 1.341266 0.000000 14 H 4.668055 2.137946 1.080988 0.000000 15 H 5.261767 2.135832 1.080739 1.803251 0.000000 16 C 3.047560 1.485501 2.491044 2.779535 3.489833 17 C 3.426941 2.491675 2.970851 2.741425 4.050846 18 H 3.574094 3.490657 4.050458 3.766808 5.130821 19 H 4.096589 2.780572 2.741649 2.142882 3.768143 16 17 18 19 16 C 0.000000 17 C 1.340925 0.000000 18 H 2.136288 1.080656 0.000000 19 H 2.137256 1.080540 1.801917 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 -0.150337 -1.344081 1.509332 2 6 0 -0.356963 0.010524 1.384907 3 6 0 1.236574 -1.306823 -0.463654 4 6 0 0.655890 -2.026377 0.542970 5 1 0 -0.694395 -1.935888 2.243998 6 1 0 0.675919 -3.112081 0.550728 7 1 0 1.657040 -1.796910 -1.344247 8 1 0 -1.013663 0.540481 2.084573 9 16 0 -1.606128 -0.027804 -0.449901 10 8 0 -0.746170 -0.833065 -1.290863 11 8 0 -2.059839 1.317720 -0.596532 12 6 0 1.462701 0.149174 -0.342766 13 6 0 2.349995 0.770912 -1.133428 14 1 0 2.554161 1.831309 -1.084350 15 1 0 2.930005 0.262755 -1.890635 16 6 0 0.659864 0.845736 0.695003 17 6 0 0.841931 2.129817 1.035691 18 1 0 0.253580 2.635879 1.787728 19 1 0 1.585547 2.768775 0.581450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3118069 1.0901030 0.9198994 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 348.7556928835 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002659 0.000562 -0.005711 Ang= 0.72 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) = 0.968715357885E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0003 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 0.000174451 -0.000742600 -0.000337440 2 6 0.010883555 0.001212138 0.015948664 3 6 0.003709819 -0.002496988 0.000781554 4 6 -0.000385920 0.000152128 0.000760092 5 1 -0.000190949 0.000163368 0.000382624 6 1 -0.000022723 -0.000607444 -0.000050027 7 1 0.000239322 0.000091101 0.000797641 8 1 0.000154279 -0.000387795 -0.000007217 9 16 -0.010823548 0.000606297 -0.016351302 10 8 -0.003477269 0.002004766 -0.001766531 11 8 -0.000246442 -0.000679221 0.000216603 12 6 -0.000332913 0.000017413 -0.000476462 13 6 0.000470406 0.000107250 -0.000360463 14 1 0.000105372 -0.000002068 0.000057328 15 1 -0.000075261 0.000066677 -0.000093914 16 6 -0.000229653 0.000447247 0.000488196 17 6 0.000066224 0.000123399 0.000043277 18 1 0.000006837 -0.000060633 -0.000098465 19 1 -0.000025589 -0.000015034 0.000065841 ------------------------------------------------------------------- Cartesian Forces: Max 0.016351302 RMS 0.003755090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017728553 RMS 0.001894562 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.42D-04 DEPred=-1.13D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4270D+00 3.3774D-01 Trust test= 1.26D+00 RLast= 1.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00794 0.01201 0.01569 0.01852 0.01944 Eigenvalues --- 0.02111 0.02336 0.02944 0.02947 0.02975 Eigenvalues --- 0.02997 0.03322 0.03524 0.04120 0.04896 Eigenvalues --- 0.08221 0.11111 0.11421 0.13380 0.14321 Eigenvalues --- 0.15479 0.15738 0.16001 0.16003 0.16009 Eigenvalues --- 0.16046 0.17179 0.19226 0.22275 0.24959 Eigenvalues --- 0.25354 0.30363 0.32873 0.33002 0.33812 Eigenvalues --- 0.34905 0.35674 0.35767 0.35897 0.35919 Eigenvalues --- 0.36012 0.36459 0.37853 0.44497 0.58115 Eigenvalues --- 0.59589 0.60422 0.76321 0.867141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.36323224D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38577 -0.38577 Iteration 1 RMS(Cart)= 0.00649698 RMS(Int)= 0.00006129 Iteration 2 RMS(Cart)= 0.00005726 RMS(Int)= 0.00002117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002117 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60009 0.00072 -0.00030 0.00074 0.00043 2.60053 R2 2.70527 0.00031 -0.00110 0.00008 -0.00101 2.70426 R3 2.05795 0.00035 -0.00087 0.00106 0.00018 2.05814 R4 2.07151 -0.00035 0.00033 -0.00104 -0.00071 2.07080 R5 4.19519 0.01773 0.00000 0.00000 0.00000 4.19519 R6 2.80768 0.00004 0.00043 -0.00057 -0.00014 2.80754 R7 2.58295 0.00103 -0.00041 0.00101 0.00061 2.58356 R8 2.06354 -0.00057 0.00043 -0.00176 -0.00133 2.06222 R9 4.15740 0.00581 0.00000 0.00000 0.00000 4.15740 R10 2.79377 0.00084 -0.00041 0.00131 0.00089 2.79466 R11 2.05209 0.00058 -0.00043 0.00143 0.00100 2.05308 R12 2.73533 -0.00040 -0.00210 -0.00024 -0.00233 2.73300 R13 2.69761 -0.00069 -0.00313 -0.00055 -0.00368 2.69393 R14 2.53463 0.00066 -0.00072 0.00163 0.00091 2.53554 R15 2.80719 0.00105 -0.00159 0.00280 0.00119 2.80838 R16 2.04277 0.00004 -0.00036 0.00024 -0.00011 2.04266 R17 2.04230 -0.00002 -0.00002 0.00002 0.00000 2.04231 R18 2.53398 0.00006 0.00009 -0.00017 -0.00007 2.53391 R19 2.04214 -0.00010 0.00006 -0.00030 -0.00024 2.04190 R20 2.04193 -0.00006 0.00017 -0.00021 -0.00004 2.04189 A1 2.08605 0.00020 -0.00033 0.00078 0.00044 2.08649 A2 2.11881 -0.00033 -0.00026 -0.00165 -0.00192 2.11690 A3 2.06888 0.00014 0.00097 0.00101 0.00198 2.07085 A4 2.10390 -0.00010 0.00035 -0.00127 -0.00092 2.10299 A5 1.71352 -0.00038 -0.00157 -0.00012 -0.00169 1.71184 A6 2.08593 0.00003 -0.00002 0.00041 0.00040 2.08633 A7 1.77091 0.00055 0.00211 0.00072 0.00283 1.77374 A8 2.02039 0.00018 -0.00066 0.00087 0.00019 2.02059 A9 1.58182 -0.00041 0.00030 -0.00050 -0.00021 1.58161 A10 2.11907 0.00003 -0.00049 -0.00126 -0.00179 2.11728 A11 1.57819 0.00105 -0.00013 0.00168 0.00152 1.57971 A12 2.12142 -0.00040 -0.00034 0.00090 0.00055 2.12197 A13 1.71172 -0.00088 0.00720 0.00442 0.01165 1.72337 A14 2.03650 0.00031 0.00045 0.00011 0.00058 2.03707 A15 1.52730 0.00029 -0.00374 -0.00397 -0.00771 1.51958 A16 2.07773 0.00011 0.00142 -0.00047 0.00093 2.07866 A17 2.07382 0.00023 0.00107 0.00071 0.00177 2.07559 A18 2.12205 -0.00030 -0.00176 -0.00039 -0.00217 2.11989 A19 1.72692 -0.00263 -0.00035 -0.00046 -0.00088 1.72604 A20 1.82086 0.00108 0.00109 0.00103 0.00199 1.82285 A21 2.28302 0.00075 0.00960 0.00207 0.01167 2.29469 A22 2.02282 0.00175 0.00183 0.00135 0.00315 2.02597 A23 2.10540 0.00002 -0.00070 0.00056 -0.00014 2.10526 A24 2.02224 0.00013 0.00065 -0.00064 0.00000 2.02223 A25 2.15554 -0.00015 0.00005 0.00007 0.00013 2.15566 A26 2.15663 0.00001 0.00034 0.00013 0.00047 2.15711 A27 2.15327 0.00003 -0.00011 0.00018 0.00007 2.15334 A28 1.97326 -0.00004 -0.00023 -0.00031 -0.00054 1.97272 A29 2.01603 0.00005 0.00031 -0.00009 0.00022 2.01625 A30 2.10978 -0.00004 -0.00072 -0.00017 -0.00090 2.10888 A31 2.15693 -0.00001 0.00038 0.00029 0.00068 2.15760 A32 2.15475 -0.00002 0.00032 -0.00026 0.00005 2.15480 A33 2.15664 0.00003 -0.00018 0.00020 0.00002 2.15666 A34 1.97176 -0.00001 -0.00013 0.00005 -0.00007 1.97169 D1 3.08537 -0.00006 0.00239 0.00101 0.00340 3.08876 D2 1.19097 -0.00043 0.00076 0.00066 0.00141 1.19239 D3 -0.47411 0.00027 0.00133 0.00123 0.00256 -0.47155 D4 0.09318 -0.00020 -0.00061 -0.00017 -0.00077 0.09241 D5 -1.80122 -0.00057 -0.00224 -0.00051 -0.00276 -1.80397 D6 2.81688 0.00013 -0.00167 0.00006 -0.00161 2.81527 D7 0.03314 -0.00021 0.00106 -0.00084 0.00023 0.03336 D8 -2.96255 -0.00045 -0.00407 0.00040 -0.00368 -2.96623 D9 3.02960 -0.00012 0.00387 0.00007 0.00395 3.03355 D10 0.03391 -0.00035 -0.00126 0.00131 0.00005 0.03396 D11 -0.90170 -0.00008 -0.00542 -0.00279 -0.00820 -0.90990 D12 3.00255 -0.00007 -0.01670 -0.00543 -0.02211 2.98044 D13 -3.05850 -0.00001 -0.00591 -0.00161 -0.00752 -3.06601 D14 0.84575 0.00000 -0.01719 -0.00425 -0.02143 0.82433 D15 1.19192 -0.00016 -0.00554 -0.00247 -0.00799 1.18393 D16 -1.18701 -0.00014 -0.01682 -0.00511 -0.02190 -1.20891 D17 0.49315 -0.00032 -0.00079 0.00045 -0.00032 0.49283 D18 -2.61735 -0.00020 0.00012 -0.00037 -0.00025 -2.61759 D19 -3.04699 -0.00008 -0.00157 0.00017 -0.00138 -3.04837 D20 0.12570 0.00005 -0.00067 -0.00064 -0.00131 0.12439 D21 -1.24818 0.00035 0.00086 0.00083 0.00170 -1.24648 D22 1.92451 0.00048 0.00176 0.00002 0.00178 1.92629 D23 -2.88712 -0.00062 -0.00782 -0.00400 -0.01179 -2.89891 D24 0.10438 -0.00033 -0.00226 -0.00518 -0.00743 0.09695 D25 -1.14641 -0.00100 0.00052 0.00211 0.00266 -1.14375 D26 1.84509 -0.00071 0.00608 0.00093 0.00702 1.85211 D27 0.37788 0.00000 -0.00394 -0.00154 -0.00548 0.37240 D28 -2.91380 0.00029 0.00162 -0.00272 -0.00112 -2.91492 D29 1.12158 -0.00027 -0.00672 -0.00430 -0.01102 1.11056 D30 -3.03516 -0.00015 -0.00658 -0.00486 -0.01138 -3.04654 D31 -1.00006 0.00019 -0.00644 -0.00519 -0.01165 -1.01171 D32 2.80701 -0.00029 0.00343 0.00194 0.00537 2.81238 D33 -0.32977 -0.00003 0.00433 0.00331 0.00763 -0.32214 D34 -0.21674 0.00031 0.00719 0.00438 0.01157 -0.20517 D35 2.92967 0.00058 0.00808 0.00575 0.01383 2.94350 D36 -1.92342 0.00114 0.00099 0.00142 0.00238 -1.92104 D37 1.22298 0.00141 0.00189 0.00279 0.00464 1.22762 D38 -0.12144 0.00041 0.00650 0.00412 0.01063 -0.11081 D39 1.93510 -0.00031 0.01359 0.00646 0.02015 1.95524 D40 -3.13928 0.00024 -0.00253 0.00497 0.00244 -3.13684 D41 0.00982 0.00026 -0.00178 0.00379 0.00200 0.01182 D42 -0.00288 -0.00005 -0.00350 0.00349 0.00000 -0.00288 D43 -3.13697 -0.00003 -0.00274 0.00230 -0.00044 -3.13740 D44 -0.09775 0.00021 -0.00168 -0.00272 -0.00441 -0.10216 D45 3.01180 0.00008 -0.00263 -0.00189 -0.00452 3.00728 D46 3.04880 0.00048 -0.00076 -0.00131 -0.00208 3.04673 D47 -0.12483 0.00035 -0.00171 -0.00048 -0.00219 -0.12701 D48 -0.03889 -0.00011 0.00042 -0.00125 -0.00083 -0.03972 D49 3.11254 -0.00010 -0.00048 -0.00070 -0.00118 3.11136 D50 3.13639 0.00003 0.00140 -0.00213 -0.00073 3.13566 D51 0.00463 0.00004 0.00050 -0.00157 -0.00108 0.00355 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.043450 0.001800 NO RMS Displacement 0.006492 0.001200 NO Predicted change in Energy=-2.549798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391875 -0.992990 1.724989 2 6 0 -0.254710 0.332204 1.380307 3 6 0 0.925480 -1.623472 -0.195148 4 6 0 0.200139 -2.001591 0.900312 5 1 0 -1.051478 -1.301452 2.534900 6 1 0 -0.048851 -3.043113 1.083612 7 1 0 1.201944 -2.342530 -0.968072 8 1 0 -0.742901 1.114231 1.972692 9 16 0 -1.508936 0.309693 -0.451308 10 8 0 -0.885845 -0.801817 -1.135354 11 8 0 -1.641635 1.683457 -0.808237 12 6 0 1.507174 -0.268569 -0.308875 13 6 0 2.504618 -0.023258 -1.172136 14 1 0 2.967420 0.946270 -1.291453 15 1 0 2.924103 -0.775229 -1.825262 16 6 0 0.924678 0.764359 0.586864 17 6 0 1.428270 1.999766 0.721546 18 1 0 0.999494 2.750534 1.369653 19 1 0 2.299398 2.351322 0.187628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376140 0.000000 3 C 2.412438 2.774811 0.000000 4 C 1.431030 2.425672 1.367160 0.000000 5 H 1.089119 2.153313 3.386033 2.174538 0.000000 6 H 2.175324 3.394580 2.144745 1.086445 2.478887 7 H 3.407946 3.845898 1.091278 2.147257 4.293316 8 H 2.150572 1.095818 3.870148 3.427488 2.499364 9 S 2.771475 2.220000 3.119155 3.176452 3.423813 10 O 2.908971 2.830704 2.200000 2.600529 3.707807 11 O 3.891337 2.922186 4.231044 4.459916 4.520457 12 C 2.875374 2.513663 1.478873 2.484721 3.962398 13 C 4.209915 3.775608 2.451299 3.676883 5.293554 14 H 4.913707 4.230544 3.460488 4.599083 5.987051 15 H 4.862861 4.648326 2.715011 4.043847 5.923949 16 C 2.473240 1.485687 2.512624 2.876402 3.459423 17 C 3.643682 2.459096 3.771071 4.189406 4.509484 18 H 4.009507 2.724236 4.646074 4.841688 4.688590 19 H 4.559699 3.467389 4.222931 4.884942 5.484598 6 7 8 9 10 6 H 0.000000 7 H 2.502941 0.000000 8 H 4.307631 4.937582 0.000000 9 S 3.965998 3.827559 2.666433 0.000000 10 O 3.263093 2.600124 3.653988 1.446243 0.000000 11 O 5.334465 4.931537 2.977467 1.425565 2.618169 12 C 3.472511 2.197503 3.490060 3.074345 2.587269 13 C 4.552816 2.667888 4.661567 4.091341 3.478900 14 H 5.536606 3.746690 4.944628 4.598787 4.234126 15 H 4.737437 2.481338 5.607267 4.766198 3.872000 16 C 3.961233 3.485321 2.196304 2.684586 2.949057 17 C 5.267221 4.664930 2.657729 3.585961 4.080695 18 H 5.894675 5.607606 2.465174 3.945355 4.738012 19 H 5.951218 4.957044 3.737971 4.368054 4.673150 11 12 13 14 15 11 O 0.000000 12 C 3.738284 0.000000 13 C 4.498523 1.341750 0.000000 14 H 4.692583 2.138601 1.080928 0.000000 15 H 5.284453 2.136311 1.080741 1.802883 0.000000 16 C 3.062191 1.486132 2.492114 2.781001 3.490900 17 C 3.444503 2.492656 2.972740 2.744267 4.052696 18 H 3.585725 3.491443 4.052161 3.769561 5.132505 19 H 4.119409 2.781719 2.744030 2.146650 3.770583 16 17 18 19 16 C 0.000000 17 C 1.340886 0.000000 18 H 2.136176 1.080529 0.000000 19 H 2.137217 1.080520 1.801750 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 -0.145709 -1.342467 1.509375 2 6 0 -0.359190 0.011143 1.383173 3 6 0 1.250279 -1.300511 -0.457683 4 6 0 0.668010 -2.021244 0.547620 5 1 0 -0.688004 -1.934437 2.245356 6 1 0 0.697577 -3.107244 0.557289 7 1 0 1.685965 -1.792173 -1.329080 8 1 0 -1.019249 0.537477 2.081823 9 16 0 -1.602422 -0.039076 -0.455373 10 8 0 -0.729506 -0.830450 -1.294040 11 8 0 -2.089399 1.293772 -0.591772 12 6 0 1.463469 0.158302 -0.341575 13 6 0 2.347374 0.784977 -1.132956 14 1 0 2.544164 1.846817 -1.086309 15 1 0 2.932118 0.279412 -1.888257 16 6 0 0.654151 0.851377 0.694397 17 6 0 0.827425 2.136665 1.034964 18 1 0 0.233909 2.639506 1.784920 19 1 0 1.568673 2.779821 0.582830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3139240 1.0870066 0.9188606 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 348.6950396258 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000441 0.000763 -0.003929 Ang= 0.46 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) = 0.965582826689E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0003 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 0.000109569 -0.000212089 -0.000034688 2 6 0.011031397 0.000662205 0.016034501 3 6 0.003845613 -0.002041733 0.001551492 4 6 0.000038945 -0.000210239 0.000296371 5 1 -0.000202091 0.000008749 0.000248760 6 1 -0.000091618 -0.000311247 0.000025021 7 1 0.000082229 0.000094945 0.000319965 8 1 -0.000004271 -0.000210503 -0.000014235 9 16 -0.011185933 -0.000261881 -0.015736056 10 8 -0.003525544 0.001785131 -0.002195865 11 8 -0.000084758 0.000354619 -0.000226567 12 6 0.000113089 0.000028792 -0.000407501 13 6 0.000007692 0.000038401 0.000080403 14 1 0.000016535 0.000008639 0.000066207 15 1 -0.000123306 0.000056639 -0.000057946 16 6 -0.000177695 0.000167362 0.000159048 17 6 0.000176479 0.000074956 -0.000120723 18 1 -0.000010045 -0.000017389 -0.000039551 19 1 -0.000016289 -0.000015356 0.000051363 ------------------------------------------------------------------- Cartesian Forces: Max 0.016034501 RMS 0.003734519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017814474 RMS 0.001898175 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= -3.13D-05 DEPred=-2.55D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.4270D+00 1.8455D-01 Trust test= 1.23D+00 RLast= 6.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00693 0.01188 0.01558 0.01849 0.01935 Eigenvalues --- 0.02116 0.02328 0.02896 0.02945 0.02948 Eigenvalues --- 0.03001 0.03283 0.03488 0.04182 0.04817 Eigenvalues --- 0.08064 0.11059 0.11367 0.13194 0.14583 Eigenvalues --- 0.15210 0.15718 0.16000 0.16001 0.16009 Eigenvalues --- 0.16056 0.17162 0.19112 0.22250 0.24967 Eigenvalues --- 0.25626 0.30615 0.32789 0.32963 0.33295 Eigenvalues --- 0.34909 0.35626 0.35772 0.35900 0.35913 Eigenvalues --- 0.36010 0.36064 0.37735 0.44389 0.58008 Eigenvalues --- 0.59676 0.61530 0.74560 0.889561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.53122054D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44154 -0.53676 0.09522 Iteration 1 RMS(Cart)= 0.00293800 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60053 0.00046 0.00026 0.00067 0.00093 2.60146 R2 2.70426 0.00054 -0.00018 -0.00005 -0.00023 2.70402 R3 2.05814 0.00030 0.00030 0.00055 0.00085 2.05899 R4 2.07080 -0.00016 -0.00040 -0.00020 -0.00060 2.07020 R5 4.19519 0.01781 0.00000 0.00000 0.00000 4.19519 R6 2.80754 0.00011 -0.00017 0.00013 -0.00004 2.80751 R7 2.58356 0.00073 0.00037 0.00038 0.00075 2.58431 R8 2.06222 -0.00027 -0.00069 -0.00036 -0.00105 2.06117 R9 4.15740 0.00599 0.00000 0.00000 0.00000 4.15740 R10 2.79466 0.00045 0.00049 -0.00012 0.00037 2.79504 R11 2.05308 0.00032 0.00055 0.00042 0.00097 2.05405 R12 2.73300 -0.00017 -0.00051 0.00058 0.00007 2.73308 R13 2.69393 0.00041 -0.00085 0.00054 -0.00031 2.69362 R14 2.53554 -0.00011 0.00058 -0.00102 -0.00044 2.53510 R15 2.80838 0.00053 0.00092 -0.00070 0.00022 2.80860 R16 2.04266 0.00001 0.00004 -0.00009 -0.00005 2.04261 R17 2.04231 -0.00005 0.00001 -0.00020 -0.00019 2.04211 R18 2.53391 0.00008 -0.00006 0.00011 0.00005 2.53396 R19 2.04190 -0.00003 -0.00012 0.00000 -0.00012 2.04179 R20 2.04189 -0.00004 -0.00006 -0.00008 -0.00014 2.04175 A1 2.08649 0.00008 0.00027 0.00016 0.00043 2.08692 A2 2.11690 -0.00010 -0.00078 -0.00056 -0.00134 2.11556 A3 2.07085 0.00003 0.00063 0.00044 0.00108 2.07193 A4 2.10299 -0.00003 -0.00049 -0.00082 -0.00131 2.10167 A5 1.71184 -0.00032 -0.00036 0.00050 0.00014 1.71198 A6 2.08633 -0.00003 0.00018 -0.00012 0.00006 2.08639 A7 1.77374 0.00044 0.00073 0.00005 0.00078 1.77452 A8 2.02059 0.00018 0.00025 0.00081 0.00106 2.02164 A9 1.58161 -0.00041 -0.00017 -0.00017 -0.00033 1.58128 A10 2.11728 0.00012 -0.00067 -0.00023 -0.00091 2.11637 A11 1.57971 0.00110 0.00070 0.00131 0.00202 1.58173 A12 2.12197 -0.00041 0.00033 0.00016 0.00049 2.12246 A13 1.72337 -0.00112 0.00337 0.00149 0.00486 1.72823 A14 2.03707 0.00023 0.00014 -0.00007 0.00008 2.03715 A15 1.51958 0.00041 -0.00248 -0.00174 -0.00422 1.51536 A16 2.07866 0.00012 0.00006 -0.00038 -0.00032 2.07834 A17 2.07559 0.00004 0.00052 0.00036 0.00088 2.07647 A18 2.11989 -0.00013 -0.00052 0.00000 -0.00051 2.11937 A19 1.72604 -0.00258 -0.00030 -0.00043 -0.00072 1.72532 A20 1.82285 0.00111 0.00061 0.00085 0.00147 1.82432 A21 2.29469 0.00051 0.00278 -0.00100 0.00178 2.29647 A22 2.02597 0.00154 0.00094 0.00045 0.00138 2.02735 A23 2.10526 0.00007 0.00011 0.00053 0.00064 2.10590 A24 2.02223 0.00023 -0.00016 0.00037 0.00021 2.02244 A25 2.15566 -0.00030 0.00005 -0.00089 -0.00085 2.15482 A26 2.15711 -0.00004 0.00012 -0.00038 -0.00025 2.15685 A27 2.15334 0.00000 0.00006 -0.00008 -0.00002 2.15332 A28 1.97272 0.00004 -0.00018 0.00044 0.00026 1.97298 A29 2.01625 0.00010 0.00002 -0.00017 -0.00015 2.01610 A30 2.10888 0.00014 -0.00022 0.00111 0.00089 2.10977 A31 2.15760 -0.00024 0.00020 -0.00093 -0.00072 2.15688 A32 2.15480 -0.00002 -0.00005 -0.00004 -0.00009 2.15471 A33 2.15666 0.00002 0.00005 0.00005 0.00011 2.15677 A34 1.97169 0.00000 0.00000 -0.00001 -0.00001 1.97168 D1 3.08876 -0.00009 0.00091 0.00035 0.00126 3.09002 D2 1.19239 -0.00040 0.00044 0.00025 0.00068 1.19307 D3 -0.47155 0.00028 0.00080 0.00018 0.00098 -0.47058 D4 0.09241 -0.00018 -0.00019 0.00000 -0.00019 0.09221 D5 -1.80397 -0.00049 -0.00066 -0.00011 -0.00077 -1.80474 D6 2.81527 0.00019 -0.00030 -0.00018 -0.00047 2.81480 D7 0.03336 -0.00020 -0.00016 -0.00039 -0.00055 0.03281 D8 -2.96623 -0.00043 -0.00062 -0.00027 -0.00088 -2.96712 D9 3.03355 -0.00012 0.00079 -0.00012 0.00067 3.03422 D10 0.03396 -0.00035 0.00033 0.00000 0.00033 0.03429 D11 -0.90990 -0.00013 -0.00228 -0.00127 -0.00355 -0.91345 D12 2.98044 0.00014 -0.00564 -0.00031 -0.00595 2.97449 D13 -3.06601 -0.00013 -0.00186 -0.00058 -0.00244 -3.06845 D14 0.82433 0.00014 -0.00522 0.00038 -0.00484 0.81949 D15 1.18393 -0.00026 -0.00216 -0.00137 -0.00353 1.18040 D16 -1.20891 0.00000 -0.00552 -0.00042 -0.00594 -1.21485 D17 0.49283 -0.00032 0.00005 0.00057 0.00062 0.49345 D18 -2.61759 -0.00019 -0.00014 0.00020 0.00006 -2.61753 D19 -3.04837 -0.00001 -0.00022 0.00003 -0.00019 -3.04857 D20 0.12439 0.00011 -0.00041 -0.00034 -0.00075 0.12364 D21 -1.24648 0.00030 0.00054 0.00010 0.00064 -1.24583 D22 1.92629 0.00042 0.00035 -0.00027 0.00008 1.92637 D23 -2.89891 -0.00050 -0.00328 -0.00147 -0.00474 -2.90365 D24 0.09695 -0.00025 -0.00272 -0.00156 -0.00428 0.09267 D25 -1.14375 -0.00112 0.00104 0.00107 0.00212 -1.14163 D26 1.85211 -0.00087 0.00160 0.00098 0.00258 1.85469 D27 0.37240 0.00005 -0.00144 -0.00016 -0.00161 0.37080 D28 -2.91492 0.00030 -0.00089 -0.00026 -0.00115 -2.91607 D29 1.11056 -0.00025 -0.00321 -0.00193 -0.00515 1.10541 D30 -3.04654 -0.00004 -0.00340 -0.00177 -0.00516 -3.05170 D31 -1.01171 0.00023 -0.00355 -0.00206 -0.00562 -1.01732 D32 2.81238 -0.00031 0.00152 0.00189 0.00341 2.81580 D33 -0.32214 -0.00011 0.00230 0.00083 0.00313 -0.31901 D34 -0.20517 0.00022 0.00334 0.00315 0.00649 -0.19868 D35 2.94350 0.00042 0.00411 0.00209 0.00620 2.94970 D36 -1.92104 0.00126 0.00081 0.00235 0.00315 -1.91789 D37 1.22762 0.00146 0.00158 0.00129 0.00287 1.23049 D38 -0.11081 0.00039 0.00309 0.00191 0.00501 -0.10580 D39 1.95524 -0.00044 0.00554 0.00205 0.00758 1.96283 D40 -3.13684 0.00015 0.00170 -0.00006 0.00164 -3.13520 D41 0.01182 0.00022 0.00132 0.00306 0.00439 0.01621 D42 -0.00288 -0.00006 0.00086 0.00110 0.00196 -0.00092 D43 -3.13740 0.00001 0.00048 0.00422 0.00470 -3.13270 D44 -0.10216 0.00025 -0.00153 -0.00109 -0.00263 -0.10479 D45 3.00728 0.00013 -0.00135 -0.00067 -0.00202 3.00527 D46 3.04673 0.00046 -0.00073 -0.00220 -0.00293 3.04380 D47 -0.12701 0.00034 -0.00054 -0.00177 -0.00232 -0.12933 D48 -0.03972 -0.00009 -0.00047 -0.00023 -0.00070 -0.04042 D49 3.11136 -0.00009 -0.00040 -0.00069 -0.00109 3.11027 D50 3.13566 0.00004 -0.00067 -0.00065 -0.00132 3.13434 D51 0.00355 0.00003 -0.00060 -0.00111 -0.00171 0.00184 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010555 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-5.200610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393281 -0.993296 1.724516 2 6 0 -0.255174 0.332317 1.379849 3 6 0 0.926607 -1.624631 -0.193610 4 6 0 0.199622 -2.002445 0.901363 5 1 0 -1.053944 -1.300153 2.534777 6 1 0 -0.049067 -3.044586 1.084592 7 1 0 1.207250 -2.345222 -0.962807 8 1 0 -0.743622 1.113350 1.972751 9 16 0 -1.507458 0.310615 -0.453104 10 8 0 -0.880259 -0.798062 -1.138077 11 8 0 -1.647043 1.684307 -0.807016 12 6 0 1.507073 -0.269100 -0.308670 13 6 0 2.502836 -0.022452 -1.173129 14 1 0 2.965039 0.947418 -1.291739 15 1 0 2.919680 -0.772806 -1.829628 16 6 0 0.924970 0.764005 0.587313 17 6 0 1.429881 1.998940 0.721679 18 1 0 1.001245 2.750555 1.368791 19 1 0 2.302134 2.349064 0.188806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376633 0.000000 3 C 2.412445 2.775252 0.000000 4 C 1.430907 2.426294 1.367559 0.000000 5 H 1.089569 2.153335 3.387029 2.175473 0.000000 6 H 2.176184 3.396046 2.145230 1.086957 2.481101 7 H 3.407507 3.846548 1.090722 2.146611 4.293980 8 H 2.149958 1.095503 3.870313 3.427209 2.497433 9 S 2.771931 2.220000 3.120446 3.177884 3.424571 10 O 2.910275 2.829918 2.200000 2.603075 3.711081 11 O 3.892318 2.923621 4.236628 4.463281 4.519553 12 C 2.875700 2.513626 1.479069 2.485578 3.963215 13 C 4.210270 3.774941 2.451720 3.678136 5.294504 14 H 4.913499 4.229126 3.460712 4.599883 5.987155 15 H 4.863770 4.647767 2.715603 4.045867 5.925860 16 C 2.473686 1.485668 2.513051 2.877152 3.459692 17 C 3.644596 2.459722 3.771115 4.190096 4.510070 18 H 4.010943 2.725177 4.646388 4.842737 4.689517 19 H 4.560158 3.467807 4.222389 4.885072 5.484855 6 7 8 9 10 6 H 0.000000 7 H 2.501856 0.000000 8 H 4.308093 4.938129 0.000000 9 S 3.968474 3.831827 2.666946 0.000000 10 O 3.267722 2.604249 3.653685 1.446281 0.000000 11 O 5.337991 4.940482 2.978132 1.425402 2.619106 12 C 3.473626 2.197287 3.490226 3.073162 2.582068 13 C 4.554427 2.667965 4.661126 4.088010 3.471042 14 H 5.537859 3.746931 4.943540 4.594786 4.225711 15 H 4.739949 2.481186 5.606732 4.761110 3.862437 16 C 3.962500 3.485663 2.196742 2.684164 2.945485 17 C 5.268410 4.664633 2.659617 3.585877 4.076599 18 H 5.896405 5.607649 2.467745 3.945402 4.734673 19 H 5.951642 4.955936 3.739797 4.368102 4.668260 11 12 13 14 15 11 O 0.000000 12 C 3.743340 0.000000 13 C 4.502062 1.341517 0.000000 14 H 4.695665 2.138224 1.080902 0.000000 15 H 5.285651 2.135999 1.080639 1.802929 0.000000 16 C 3.066980 1.486249 2.491452 2.779633 3.490310 17 C 3.450126 2.492305 2.971121 2.741580 4.051080 18 H 3.589492 3.491139 4.050395 3.766459 5.130726 19 H 4.126690 2.781077 2.742123 2.143844 3.768489 16 17 18 19 16 C 0.000000 17 C 1.340915 0.000000 18 H 2.136096 1.080466 0.000000 19 H 2.137242 1.080448 1.801631 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 -0.141228 -1.346576 1.506905 2 6 0 -0.359566 0.006981 1.383086 3 6 0 1.256932 -1.296028 -0.458416 4 6 0 0.676172 -2.020901 0.545324 5 1 0 -0.682356 -1.940821 2.242579 6 1 0 0.710713 -3.107282 0.553026 7 1 0 1.699016 -1.785401 -1.327179 8 1 0 -1.021665 0.528308 2.083063 9 16 0 -1.601268 -0.043880 -0.456476 10 8 0 -0.722005 -0.826309 -1.296971 11 8 0 -2.100383 1.284810 -0.587768 12 6 0 1.462689 0.163959 -0.341170 13 6 0 2.341841 0.796648 -1.132666 14 1 0 2.533563 1.859276 -1.083554 15 1 0 2.925510 0.296171 -1.892030 16 6 0 0.651015 0.852174 0.696366 17 6 0 0.820386 2.137550 1.038673 18 1 0 0.224808 2.637676 1.788719 19 1 0 1.560350 2.783296 0.588304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3140334 1.0864093 0.9187911 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 348.6771732692 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000996 0.000022 -0.002074 Ang= -0.26 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) = 0.964867969560E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0003 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 0.000051508 0.000160752 0.000011620 2 6 0.011044951 0.000097332 0.016068128 3 6 0.003768563 -0.001898914 0.002110200 4 6 0.000124509 -0.000142669 -0.000033558 5 1 -0.000057522 -0.000020850 0.000033315 6 1 -0.000031605 -0.000013663 0.000032622 7 1 0.000039340 -0.000000535 0.000018219 8 1 -0.000024062 -0.000032337 -0.000012019 9 16 -0.011126947 -0.000411220 -0.015749084 10 8 -0.003670516 0.001813812 -0.002162346 11 8 -0.000012671 0.000360852 -0.000228614 12 6 -0.000100175 -0.000131527 -0.000060389 13 6 0.000081122 0.000056219 -0.000220507 14 1 0.000048420 0.000022501 0.000029028 15 1 0.000005045 -0.000003223 -0.000006950 16 6 -0.000175783 0.000117990 0.000178613 17 6 0.000055422 0.000023294 -0.000019007 18 1 -0.000017656 0.000003505 -0.000005406 19 1 -0.000001944 -0.000001319 0.000016132 ------------------------------------------------------------------- Cartesian Forces: Max 0.016068128 RMS 0.003737739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017762177 RMS 0.001890099 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= -7.15D-06 DEPred=-5.20D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.4270D+00 7.4975D-02 Trust test= 1.37D+00 RLast= 2.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00647 0.01159 0.01535 0.01844 0.01976 Eigenvalues --- 0.02118 0.02324 0.02561 0.02945 0.02949 Eigenvalues --- 0.03049 0.03377 0.03494 0.04165 0.04594 Eigenvalues --- 0.07979 0.11052 0.11277 0.12214 0.14538 Eigenvalues --- 0.15098 0.15744 0.15990 0.16001 0.16012 Eigenvalues --- 0.16057 0.17040 0.18898 0.22333 0.24970 Eigenvalues --- 0.25345 0.30843 0.32724 0.33154 0.33349 Eigenvalues --- 0.34892 0.35353 0.35780 0.35907 0.35939 Eigenvalues --- 0.36013 0.36088 0.38231 0.44553 0.57854 Eigenvalues --- 0.59782 0.61712 0.71919 0.886621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.27967345D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26201 -0.11488 -0.25956 0.11243 Iteration 1 RMS(Cart)= 0.00163749 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60146 -0.00003 0.00040 -0.00040 0.00000 2.60146 R2 2.70402 0.00043 0.00011 -0.00009 0.00002 2.70404 R3 2.05899 0.00007 0.00050 -0.00007 0.00043 2.05942 R4 2.07020 -0.00002 -0.00036 0.00013 -0.00023 2.06997 R5 4.19519 0.01776 0.00000 0.00000 0.00000 4.19519 R6 2.80751 -0.00003 -0.00015 -0.00012 -0.00027 2.80723 R7 2.58431 0.00030 0.00041 -0.00028 0.00012 2.58443 R8 2.06117 0.00000 -0.00060 0.00031 -0.00028 2.06088 R9 4.15740 0.00600 0.00000 0.00000 0.00000 4.15740 R10 2.79504 0.00026 0.00035 -0.00012 0.00023 2.79527 R11 2.05405 0.00003 0.00053 -0.00022 0.00031 2.05436 R12 2.73308 -0.00032 0.00029 0.00016 0.00045 2.73352 R13 2.69362 0.00041 0.00029 0.00028 0.00057 2.69419 R14 2.53510 0.00024 0.00023 0.00006 0.00029 2.53539 R15 2.80860 0.00056 0.00070 0.00008 0.00078 2.80938 R16 2.04261 0.00004 0.00007 0.00003 0.00011 2.04272 R17 2.04211 0.00001 -0.00005 0.00001 -0.00003 2.04208 R18 2.53396 0.00004 -0.00002 0.00009 0.00006 2.53403 R19 2.04179 0.00001 -0.00008 0.00007 -0.00001 2.04177 R20 2.04175 -0.00001 -0.00009 0.00002 -0.00007 2.04168 A1 2.08692 0.00007 0.00027 0.00008 0.00036 2.08728 A2 2.11556 0.00001 -0.00056 0.00005 -0.00051 2.11505 A3 2.07193 -0.00007 0.00029 -0.00011 0.00018 2.07211 A4 2.10167 0.00007 -0.00058 -0.00005 -0.00064 2.10104 A5 1.71198 -0.00038 0.00025 0.00037 0.00062 1.71260 A6 2.08639 -0.00005 0.00008 -0.00009 -0.00001 2.08638 A7 1.77452 0.00043 0.00000 -0.00006 -0.00006 1.77446 A8 2.02164 0.00010 0.00050 0.00005 0.00055 2.02219 A9 1.58128 -0.00036 -0.00021 -0.00009 -0.00030 1.58098 A10 2.11637 0.00019 -0.00036 0.00011 -0.00024 2.11614 A11 1.58173 0.00101 0.00079 0.00061 0.00141 1.58314 A12 2.12246 -0.00045 0.00031 0.00001 0.00032 2.12278 A13 1.72823 -0.00120 0.00089 0.00059 0.00148 1.72971 A14 2.03715 0.00020 -0.00003 -0.00012 -0.00015 2.03700 A15 1.51536 0.00054 -0.00115 -0.00123 -0.00238 1.51298 A16 2.07834 0.00026 -0.00036 0.00009 -0.00026 2.07808 A17 2.07647 -0.00009 0.00018 -0.00014 0.00004 2.07652 A18 2.11937 -0.00014 0.00006 0.00010 0.00017 2.11954 A19 1.72532 -0.00253 -0.00022 -0.00032 -0.00052 1.72480 A20 1.82432 0.00108 0.00036 0.00059 0.00099 1.82532 A21 2.29647 0.00048 -0.00061 -0.00078 -0.00139 2.29507 A22 2.02735 0.00146 0.00029 0.00036 0.00065 2.02800 A23 2.10590 -0.00005 0.00035 -0.00001 0.00034 2.10625 A24 2.02244 0.00016 -0.00014 0.00002 -0.00011 2.02233 A25 2.15482 -0.00011 -0.00022 -0.00001 -0.00023 2.15459 A26 2.15685 0.00000 -0.00010 0.00000 -0.00010 2.15676 A27 2.15332 0.00000 0.00004 -0.00002 0.00002 2.15334 A28 1.97298 0.00000 0.00005 0.00003 0.00008 1.97306 A29 2.01610 0.00011 -0.00010 -0.00009 -0.00019 2.01591 A30 2.10977 -0.00005 0.00031 0.00010 0.00041 2.11018 A31 2.15688 -0.00006 -0.00020 -0.00001 -0.00021 2.15667 A32 2.15471 -0.00002 -0.00011 -0.00004 -0.00015 2.15456 A33 2.15677 0.00001 0.00008 0.00005 0.00013 2.15690 A34 1.97168 0.00000 0.00002 -0.00001 0.00002 1.97169 D1 3.09002 -0.00009 0.00013 0.00029 0.00043 3.09045 D2 1.19307 -0.00038 0.00017 0.00014 0.00031 1.19337 D3 -0.47058 0.00026 0.00024 0.00005 0.00030 -0.47028 D4 0.09221 -0.00016 0.00002 0.00016 0.00018 0.09239 D5 -1.80474 -0.00045 0.00005 0.00001 0.00006 -1.80468 D6 2.81480 0.00019 0.00013 -0.00008 0.00005 2.81485 D7 0.03281 -0.00019 -0.00042 -0.00030 -0.00072 0.03209 D8 -2.96712 -0.00044 0.00041 -0.00074 -0.00032 -2.96744 D9 3.03422 -0.00011 -0.00037 -0.00017 -0.00054 3.03368 D10 0.03429 -0.00036 0.00046 -0.00060 -0.00014 0.03415 D11 -0.91345 -0.00009 -0.00056 -0.00049 -0.00106 -0.91450 D12 2.97449 0.00020 0.00005 0.00028 0.00033 2.97482 D13 -3.06845 -0.00016 -0.00002 -0.00055 -0.00057 -3.06902 D14 0.81949 0.00012 0.00059 0.00023 0.00081 0.82030 D15 1.18040 -0.00024 -0.00049 -0.00057 -0.00106 1.17934 D16 -1.21485 0.00005 0.00012 0.00021 0.00032 -1.21453 D17 0.49345 -0.00032 0.00034 0.00079 0.00113 0.49458 D18 -2.61753 -0.00020 -0.00005 0.00062 0.00057 -2.61696 D19 -3.04857 0.00001 0.00020 0.00054 0.00074 -3.04783 D20 0.12364 0.00013 -0.00019 0.00037 0.00017 0.12381 D21 -1.24583 0.00033 0.00017 0.00043 0.00060 -1.24524 D22 1.92637 0.00045 -0.00023 0.00026 0.00003 1.92640 D23 -2.90365 -0.00043 -0.00070 -0.00036 -0.00106 -2.90472 D24 0.09267 -0.00017 -0.00156 0.00007 -0.00149 0.09118 D25 -1.14163 -0.00119 0.00079 0.00073 0.00152 -1.14011 D26 1.85469 -0.00093 -0.00006 0.00116 0.00110 1.85579 D27 0.37080 0.00007 -0.00008 -0.00034 -0.00042 0.37038 D28 -2.91607 0.00033 -0.00094 0.00009 -0.00084 -2.91691 D29 1.10541 -0.00029 -0.00101 -0.00116 -0.00217 1.10324 D30 -3.05170 -0.00003 -0.00111 -0.00086 -0.00197 -3.05368 D31 -1.01732 0.00024 -0.00131 -0.00115 -0.00246 -1.01978 D32 2.81580 -0.00030 0.00068 0.00160 0.00229 2.81809 D33 -0.31901 -0.00011 0.00068 0.00121 0.00189 -0.31712 D34 -0.19868 0.00018 0.00131 0.00161 0.00292 -0.19576 D35 2.94970 0.00037 0.00130 0.00122 0.00252 2.95222 D36 -1.91789 0.00126 0.00089 0.00156 0.00245 -1.91543 D37 1.23049 0.00144 0.00088 0.00117 0.00206 1.23255 D38 -0.10580 0.00034 0.00098 0.00084 0.00183 -0.10398 D39 1.96283 -0.00051 0.00099 0.00086 0.00182 1.96465 D40 -3.13520 0.00014 0.00153 0.00047 0.00200 -3.13320 D41 0.01621 0.00010 0.00196 -0.00091 0.00105 0.01726 D42 -0.00092 -0.00006 0.00153 0.00089 0.00243 0.00150 D43 -3.13270 -0.00010 0.00197 -0.00049 0.00148 -3.13122 D44 -0.10479 0.00027 -0.00085 -0.00135 -0.00220 -0.10698 D45 3.00527 0.00015 -0.00043 -0.00117 -0.00160 3.00367 D46 3.04380 0.00046 -0.00085 -0.00176 -0.00260 3.04119 D47 -0.12933 0.00034 -0.00043 -0.00158 -0.00201 -0.13134 D48 -0.04042 -0.00008 -0.00043 -0.00006 -0.00049 -0.04091 D49 3.11027 -0.00007 -0.00032 -0.00016 -0.00048 3.10979 D50 3.13434 0.00005 -0.00086 -0.00025 -0.00111 3.13323 D51 0.00184 0.00005 -0.00075 -0.00034 -0.00109 0.00075 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005959 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-1.515382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393706 -0.993426 1.724618 2 6 0 -0.255557 0.332151 1.379838 3 6 0 0.927177 -1.625344 -0.192477 4 6 0 0.199951 -2.002975 0.902480 5 1 0 -1.055127 -1.299783 2.534757 6 1 0 -0.048672 -3.045219 1.086171 7 1 0 1.209207 -2.346489 -0.960434 8 1 0 -0.744567 1.112646 1.972759 9 16 0 -1.506507 0.311357 -0.454036 10 8 0 -0.877507 -0.796525 -1.139143 11 8 0 -1.645984 1.685096 -0.809016 12 6 0 1.506705 -0.269380 -0.308736 13 6 0 2.500974 -0.021814 -1.174885 14 1 0 2.963353 0.948118 -1.292830 15 1 0 2.916745 -0.771514 -1.832781 16 6 0 0.924899 0.763812 0.588025 17 6 0 1.430383 1.998526 0.722605 18 1 0 1.001545 2.750352 1.369329 19 1 0 2.303174 2.348230 0.190415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376631 0.000000 3 C 2.412324 2.775395 0.000000 4 C 1.430919 2.426555 1.367623 0.000000 5 H 1.089797 2.153220 3.387230 2.175782 0.000000 6 H 2.176354 3.396420 2.145524 1.087120 2.481511 7 H 3.407288 3.846754 1.090573 2.146403 4.294084 8 H 2.149469 1.095381 3.870344 3.427055 2.496418 9 S 2.772602 2.220000 3.121224 3.179350 3.425258 10 O 2.911007 2.829487 2.200000 2.604738 3.712459 11 O 3.893840 2.924864 4.237958 4.465262 4.520999 12 C 2.875819 2.513700 1.479191 2.485960 3.963605 13 C 4.210739 3.774966 2.452197 3.679015 5.295329 14 H 4.913698 4.228942 3.461140 4.600513 5.987625 15 H 4.864506 4.647849 2.716248 4.047112 5.927075 16 C 2.473550 1.485522 2.513415 2.877419 3.459580 17 C 3.644600 2.459910 3.771342 4.190266 4.510044 18 H 4.011088 2.725456 4.646663 4.842996 4.689532 19 H 4.560001 3.467911 4.222471 4.885035 5.484717 6 7 8 9 10 6 H 0.000000 7 H 2.501815 0.000000 8 H 4.307917 4.938266 0.000000 9 S 3.970406 3.833496 2.666824 0.000000 10 O 3.270415 2.605514 3.653292 1.446518 0.000000 11 O 5.340321 4.942543 2.979686 1.425702 2.618776 12 C 3.474226 2.197179 3.490479 3.072103 2.579133 13 C 4.555662 2.668102 4.661352 4.085405 3.466351 14 H 5.538834 3.747259 4.943664 4.592242 4.221327 15 H 4.741700 2.481375 5.606906 4.758015 3.857215 16 C 3.962917 3.486048 2.196882 2.683717 2.943879 17 C 5.268696 4.664836 2.660465 3.585574 4.074895 18 H 5.896760 5.607914 2.468829 3.945082 4.733244 19 H 5.951711 4.955967 3.740607 4.367818 4.666255 11 12 13 14 15 11 O 0.000000 12 C 3.742955 0.000000 13 C 4.499407 1.341669 0.000000 14 H 4.692888 2.138356 1.080959 0.000000 15 H 5.282189 2.136133 1.080621 1.803012 0.000000 16 C 3.067560 1.486662 2.491801 2.779726 3.490699 17 C 3.450816 2.492566 2.971264 2.741411 4.051221 18 H 3.590176 3.491399 4.050459 3.766142 5.130793 19 H 4.127282 2.781258 2.742313 2.143868 3.768633 16 17 18 19 16 C 0.000000 17 C 1.340949 0.000000 18 H 2.136036 1.080461 0.000000 19 H 2.137315 1.080409 1.801604 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 -0.137622 -1.350184 1.504906 2 6 0 -0.359749 0.002963 1.383400 3 6 0 1.260879 -1.292750 -0.459834 4 6 0 0.682204 -2.020884 0.542838 5 1 0 -0.677704 -1.946929 2.239660 6 1 0 0.719895 -3.107332 0.549075 7 1 0 1.705560 -1.779732 -1.328428 8 1 0 -1.023479 0.520548 2.084419 9 16 0 -1.600880 -0.046812 -0.456577 10 8 0 -0.718175 -0.824054 -1.298683 11 8 0 -2.103694 1.280946 -0.586434 12 6 0 1.461535 0.167962 -0.341242 13 6 0 2.336929 0.805250 -1.133469 14 1 0 2.525853 1.868321 -1.081898 15 1 0 2.920512 0.308304 -1.895189 16 6 0 0.648554 0.852122 0.698543 17 6 0 0.815047 2.137276 1.043223 18 1 0 0.218057 2.634631 1.793980 19 1 0 1.553692 2.785510 0.594359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3134437 1.0865240 0.9191458 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 348.6733112763 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000915 -0.000038 -0.001321 Ang= -0.18 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) = 0.964661926645E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0003 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 -0.000023699 0.000085332 0.000073416 2 6 0.011001077 0.000045454 0.016069579 3 6 0.003808364 -0.001778382 0.002187330 4 6 0.000065287 -0.000076628 -0.000107598 5 1 0.000013614 -0.000027661 -0.000048541 6 1 0.000015993 0.000076347 0.000022226 7 1 0.000029071 -0.000033830 -0.000065886 8 1 -0.000024211 0.000059174 -0.000002357 9 16 -0.011033888 -0.000299300 -0.015911146 10 8 -0.003796478 0.001835923 -0.002081481 11 8 0.000010801 0.000140915 -0.000123141 12 6 -0.000041141 -0.000003148 0.000014388 13 6 -0.000027366 0.000004845 -0.000004265 14 1 -0.000014872 0.000005071 -0.000014245 15 1 0.000006762 -0.000007571 0.000006319 16 6 0.000022936 0.000026283 -0.000029598 17 6 -0.000006654 -0.000054712 0.000006908 18 1 -0.000006482 0.000005260 0.000009698 19 1 0.000000885 -0.000003373 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.016069579 RMS 0.003743823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017730039 RMS 0.001886243 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= -2.06D-06 DEPred=-1.52D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.4270D+00 3.3164D-02 Trust test= 1.36D+00 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.01018 0.01513 0.01855 0.01978 Eigenvalues --- 0.02105 0.02325 0.02614 0.02946 0.02949 Eigenvalues --- 0.03130 0.03371 0.03427 0.03907 0.04418 Eigenvalues --- 0.08190 0.10467 0.11112 0.11446 0.14165 Eigenvalues --- 0.15108 0.15816 0.15998 0.16004 0.16017 Eigenvalues --- 0.16063 0.16896 0.19028 0.22324 0.24971 Eigenvalues --- 0.25707 0.31037 0.33026 0.33458 0.34454 Eigenvalues --- 0.34878 0.35640 0.35797 0.35910 0.35979 Eigenvalues --- 0.36015 0.37008 0.38346 0.44739 0.57864 Eigenvalues --- 0.59299 0.62905 0.75808 0.857411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.20662312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71640 -0.73645 -0.14656 0.22684 -0.06022 Iteration 1 RMS(Cart)= 0.00175802 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60146 -0.00004 -0.00014 0.00017 0.00003 2.60148 R2 2.70404 0.00034 0.00002 0.00010 0.00012 2.70417 R3 2.05942 -0.00004 0.00012 -0.00008 0.00004 2.05946 R4 2.06997 0.00005 0.00002 0.00009 0.00011 2.07008 R5 4.19519 0.01773 0.00000 0.00000 0.00000 4.19519 R6 2.80723 0.00002 -0.00011 0.00000 -0.00010 2.80713 R7 2.58443 0.00019 -0.00009 -0.00007 -0.00017 2.58427 R8 2.06088 0.00008 0.00011 0.00007 0.00018 2.06106 R9 4.15740 0.00601 0.00000 0.00000 0.00000 4.15740 R10 2.79527 0.00016 -0.00005 0.00006 0.00001 2.79527 R11 2.05436 -0.00007 -0.00003 -0.00009 -0.00012 2.05424 R12 2.73352 -0.00045 0.00038 -0.00005 0.00033 2.73386 R13 2.69419 0.00017 0.00054 -0.00001 0.00053 2.69471 R14 2.53539 -0.00002 -0.00005 0.00009 0.00004 2.53543 R15 2.80938 0.00032 0.00011 -0.00002 0.00008 2.80947 R16 2.04272 0.00000 0.00004 -0.00001 0.00003 2.04275 R17 2.04208 0.00000 -0.00002 0.00002 0.00000 2.04207 R18 2.53403 -0.00005 0.00007 -0.00018 -0.00011 2.53392 R19 2.04177 0.00001 0.00004 -0.00001 0.00003 2.04181 R20 2.04168 0.00000 -0.00002 -0.00001 -0.00003 2.04164 A1 2.08728 0.00001 0.00012 -0.00004 0.00008 2.08736 A2 2.11505 0.00008 -0.00006 0.00021 0.00015 2.11520 A3 2.07211 -0.00008 -0.00007 -0.00017 -0.00024 2.07187 A4 2.10104 0.00010 -0.00022 0.00026 0.00004 2.10108 A5 1.71260 -0.00042 0.00047 0.00004 0.00052 1.71311 A6 2.08638 -0.00007 -0.00008 -0.00001 -0.00009 2.08629 A7 1.77446 0.00043 -0.00020 -0.00012 -0.00032 1.77414 A8 2.02219 0.00009 0.00024 -0.00020 0.00003 2.02223 A9 1.58098 -0.00032 -0.00012 -0.00007 -0.00019 1.58079 A10 2.11614 0.00020 0.00007 -0.00001 0.00006 2.11619 A11 1.58314 0.00096 0.00070 0.00016 0.00085 1.58399 A12 2.12278 -0.00047 0.00007 0.00012 0.00019 2.12297 A13 1.72971 -0.00123 0.00015 0.00023 0.00037 1.73008 A14 2.03700 0.00022 -0.00013 -0.00008 -0.00021 2.03679 A15 1.51298 0.00061 -0.00092 -0.00063 -0.00155 1.51143 A16 2.07808 0.00031 -0.00012 0.00004 -0.00008 2.07800 A17 2.07652 -0.00010 -0.00011 -0.00007 -0.00019 2.07633 A18 2.11954 -0.00017 0.00022 0.00005 0.00027 2.11981 A19 1.72480 -0.00250 -0.00027 -0.00015 -0.00042 1.72438 A20 1.82532 0.00103 0.00052 0.00029 0.00079 1.82611 A21 2.29507 0.00049 -0.00148 -0.00044 -0.00192 2.29316 A22 2.02800 0.00141 0.00020 0.00021 0.00041 2.02841 A23 2.10625 -0.00010 0.00015 -0.00003 0.00012 2.10637 A24 2.02233 0.00020 0.00002 -0.00001 0.00000 2.02233 A25 2.15459 -0.00010 -0.00016 0.00004 -0.00011 2.15448 A26 2.15676 0.00000 -0.00009 0.00004 -0.00005 2.15671 A27 2.15334 0.00000 -0.00001 -0.00001 -0.00002 2.15332 A28 1.97306 0.00000 0.00011 -0.00005 0.00006 1.97312 A29 2.01591 0.00011 -0.00012 0.00001 -0.00011 2.01580 A30 2.11018 -0.00007 0.00031 -0.00016 0.00016 2.11034 A31 2.15667 -0.00004 -0.00019 0.00013 -0.00005 2.15662 A32 2.15456 0.00000 -0.00007 -0.00001 -0.00008 2.15448 A33 2.15690 0.00000 0.00006 -0.00004 0.00002 2.15692 A34 1.97169 0.00001 0.00001 0.00005 0.00005 1.97175 D1 3.09045 -0.00008 0.00009 0.00019 0.00028 3.09073 D2 1.19337 -0.00036 0.00009 0.00022 0.00031 1.19368 D3 -0.47028 0.00027 -0.00003 0.00027 0.00025 -0.47004 D4 0.09239 -0.00016 0.00016 0.00017 0.00033 0.09272 D5 -1.80468 -0.00044 0.00017 0.00019 0.00036 -1.80433 D6 2.81485 0.00019 0.00005 0.00025 0.00030 2.81514 D7 0.03209 -0.00018 -0.00038 -0.00035 -0.00073 0.03136 D8 -2.96744 -0.00045 -0.00024 -0.00051 -0.00075 -2.96819 D9 3.03368 -0.00010 -0.00046 -0.00029 -0.00075 3.03293 D10 0.03415 -0.00036 -0.00031 -0.00046 -0.00077 0.03338 D11 -0.91450 -0.00009 -0.00016 -0.00009 -0.00025 -0.91475 D12 2.97482 0.00019 0.00143 0.00035 0.00178 2.97660 D13 -3.06902 -0.00020 -0.00003 -0.00035 -0.00038 -3.06939 D14 0.82030 0.00009 0.00157 0.00009 0.00166 0.82196 D15 1.17934 -0.00026 -0.00022 -0.00011 -0.00033 1.17901 D16 -1.21453 0.00002 0.00138 0.00033 0.00171 -1.21282 D17 0.49458 -0.00032 0.00073 0.00042 0.00115 0.49573 D18 -2.61696 -0.00020 0.00047 0.00076 0.00122 -2.61574 D19 -3.04783 0.00002 0.00052 0.00060 0.00112 -3.04671 D20 0.12381 0.00014 0.00025 0.00094 0.00119 0.12501 D21 -1.24524 0.00036 0.00027 0.00041 0.00067 -1.24457 D22 1.92640 0.00048 0.00000 0.00075 0.00074 1.92715 D23 -2.90472 -0.00042 0.00008 0.00003 0.00011 -2.90461 D24 0.09118 -0.00014 -0.00009 0.00019 0.00010 0.09128 D25 -1.14011 -0.00124 0.00069 0.00039 0.00108 -1.13903 D26 1.85579 -0.00096 0.00052 0.00055 0.00107 1.85685 D27 0.37038 0.00008 0.00003 -0.00025 -0.00022 0.37016 D28 -2.91691 0.00036 -0.00014 -0.00009 -0.00023 -2.91714 D29 1.10324 -0.00025 -0.00067 -0.00018 -0.00084 1.10240 D30 -3.05368 0.00000 -0.00044 -0.00013 -0.00057 -3.05425 D31 -1.01978 0.00029 -0.00071 -0.00030 -0.00101 -1.02080 D32 2.81809 -0.00030 0.00121 0.00111 0.00232 2.82041 D33 -0.31712 -0.00013 0.00070 0.00090 0.00160 -0.31552 D34 -0.19576 0.00018 0.00115 0.00084 0.00199 -0.19377 D35 2.95222 0.00035 0.00064 0.00063 0.00127 2.95349 D36 -1.91543 0.00124 0.00145 0.00090 0.00235 -1.91308 D37 1.23255 0.00141 0.00094 0.00069 0.00163 1.23418 D38 -0.10398 0.00031 0.00045 0.00012 0.00057 -0.10341 D39 1.96465 -0.00056 -0.00008 0.00010 0.00003 1.96468 D40 -3.13320 0.00007 0.00060 -0.00127 -0.00067 -3.13387 D41 0.01726 0.00008 0.00005 -0.00009 -0.00004 0.01722 D42 0.00150 -0.00011 0.00115 -0.00104 0.00011 0.00161 D43 -3.13122 -0.00010 0.00061 0.00014 0.00074 -3.13048 D44 -0.10698 0.00029 -0.00105 -0.00096 -0.00200 -0.10899 D45 3.00367 0.00016 -0.00076 -0.00131 -0.00207 3.00159 D46 3.04119 0.00047 -0.00158 -0.00117 -0.00275 3.03844 D47 -0.13134 0.00034 -0.00129 -0.00152 -0.00282 -0.13416 D48 -0.04091 -0.00006 -0.00014 -0.00012 -0.00026 -0.04117 D49 3.10979 -0.00007 -0.00020 -0.00013 -0.00033 3.10947 D50 3.13323 0.00007 -0.00043 0.00025 -0.00018 3.13305 D51 0.00075 0.00007 -0.00049 0.00024 -0.00025 0.00050 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006187 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-4.877014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394182 -0.993425 1.724817 2 6 0 -0.256048 0.332102 1.379779 3 6 0 0.927783 -1.625746 -0.191303 4 6 0 0.200439 -2.003190 0.903529 5 1 0 -1.056257 -1.299883 2.534412 6 1 0 -0.047703 -3.045350 1.087964 7 1 0 1.210547 -2.347152 -0.958877 8 1 0 -0.745570 1.112737 1.972199 9 16 0 -1.505694 0.311754 -0.454989 10 8 0 -0.875642 -0.796062 -1.139608 11 8 0 -1.643379 1.685389 -0.812183 12 6 0 1.506339 -0.269446 -0.308518 13 6 0 2.498966 -0.021125 -1.176366 14 1 0 2.960079 0.949297 -1.295381 15 1 0 2.914096 -0.770496 -1.835038 16 6 0 0.924848 0.763631 0.588654 17 6 0 1.431088 1.997884 0.724065 18 1 0 1.002374 2.749657 1.370962 19 1 0 2.304404 2.347240 0.192543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376645 0.000000 3 C 2.412248 2.775414 0.000000 4 C 1.430984 2.426681 1.367535 0.000000 5 H 1.089818 2.153343 3.387053 2.175708 0.000000 6 H 2.176242 3.396431 2.145547 1.087054 2.481139 7 H 3.407337 3.846897 1.090666 2.146436 4.293978 8 H 2.149556 1.095439 3.870419 3.427243 2.496667 9 S 2.773175 2.220000 3.121737 3.180476 3.425767 10 O 2.911304 2.829127 2.200000 2.605671 3.712800 11 O 3.895242 2.925880 4.237922 4.466425 4.522860 12 C 2.875861 2.513606 1.479195 2.486022 3.963704 13 C 4.211002 3.774751 2.452300 3.679372 5.295725 14 H 4.913943 4.228580 3.461223 4.600870 5.988078 15 H 4.864871 4.647643 2.716387 4.047619 5.927567 16 C 2.473449 1.485467 2.513457 2.877363 3.459601 17 C 3.644316 2.459922 3.771195 4.189905 4.509934 18 H 4.010766 2.725487 4.646546 4.842639 4.689387 19 H 4.559635 3.467885 4.222208 4.884508 5.484514 6 7 8 9 10 6 H 0.000000 7 H 2.502045 0.000000 8 H 4.307968 4.938465 0.000000 9 S 3.971975 3.834273 2.666572 0.000000 10 O 3.272133 2.605903 3.652914 1.446694 0.000000 11 O 5.341970 4.942449 2.981070 1.425980 2.618058 12 C 3.474314 2.197117 3.490443 3.071089 2.577182 13 C 4.556166 2.667907 4.661128 4.082706 3.462637 14 H 5.539341 3.747089 4.943241 4.588665 4.217025 15 H 4.742484 2.481045 5.606672 4.755033 3.853101 16 C 3.962765 3.486180 2.196899 2.683452 2.943008 17 C 5.268155 4.664791 2.660669 3.585790 4.074360 18 H 5.896173 5.607937 2.469068 3.945614 4.733078 19 H 5.950984 4.955765 3.740790 4.367991 4.665583 11 12 13 14 15 11 O 0.000000 12 C 3.741094 0.000000 13 C 4.494868 1.341690 0.000000 14 H 4.686911 2.138362 1.080976 0.000000 15 H 5.277138 2.136140 1.080619 1.803062 0.000000 16 C 3.067209 1.486707 2.491784 2.779609 3.490693 17 C 3.451095 2.492524 2.971262 2.741443 4.051203 18 H 3.591490 3.491363 4.050420 3.766071 5.130750 19 H 4.127046 2.781189 2.742429 2.144311 3.768698 16 17 18 19 16 C 0.000000 17 C 1.340893 0.000000 18 H 2.135957 1.080479 0.000000 19 H 2.137263 1.080392 1.801636 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 -0.135171 -1.353110 1.503347 2 6 0 -0.359576 -0.000146 1.383830 3 6 0 1.262986 -1.290640 -0.461390 4 6 0 0.686047 -2.021089 0.540477 5 1 0 -0.674373 -1.952039 2.237001 6 1 0 0.725956 -3.107398 0.545765 7 1 0 1.708610 -1.775679 -1.330706 8 1 0 -1.024176 0.515363 2.085645 9 16 0 -1.600837 -0.048170 -0.456107 10 8 0 -0.716480 -0.822424 -1.299534 11 8 0 -2.104183 1.279710 -0.585711 12 6 0 1.460321 0.170430 -0.341595 13 6 0 2.332290 0.810916 -1.135054 14 1 0 2.518161 1.874518 -1.082979 15 1 0 2.915402 0.316362 -1.898687 16 6 0 0.647333 0.851575 0.700226 17 6 0 0.812870 2.136087 1.047532 18 1 0 0.215759 2.631272 1.799651 19 1 0 1.550756 2.785903 0.599750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3128229 1.0868632 0.9196596 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 348.6826786255 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000766 -0.000186 -0.000720 Ang= -0.12 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) = 0.964577051201E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0003 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 -0.000025175 0.000080087 0.000040502 2 6 0.010918085 0.000055117 0.016097273 3 6 0.003887508 -0.001763091 0.002083103 4 6 -0.000011505 -0.000016748 -0.000039631 5 1 0.000023595 -0.000005799 -0.000046072 6 1 0.000016602 0.000041538 0.000010639 7 1 0.000014802 -0.000018048 -0.000034035 8 1 -0.000006873 0.000033253 -0.000007470 9 16 -0.010957469 -0.000174028 -0.016038747 10 8 -0.003876114 0.001806935 -0.002038836 11 8 0.000009848 -0.000018314 -0.000023778 12 6 -0.000013774 0.000022116 0.000005749 13 6 -0.000060211 0.000005256 -0.000000731 14 1 -0.000009523 -0.000006786 -0.000008002 15 1 0.000020878 -0.000009743 0.000019392 16 6 0.000066153 -0.000043099 -0.000051968 17 6 -0.000004637 0.000002564 0.000035244 18 1 0.000003401 0.000005676 0.000005573 19 1 0.000004409 0.000003114 -0.000008204 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097273 RMS 0.003748004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017708850 RMS 0.001884250 Search for a local minimum. Step number 10 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 10 DE= -8.49D-07 DEPred=-4.88D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.91D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00539 0.00772 0.01538 0.01851 0.01945 Eigenvalues --- 0.02050 0.02327 0.02940 0.02948 0.03008 Eigenvalues --- 0.03099 0.03194 0.03357 0.03879 0.04400 Eigenvalues --- 0.08090 0.10619 0.11085 0.11448 0.14048 Eigenvalues --- 0.15026 0.15737 0.16002 0.16010 0.16019 Eigenvalues --- 0.16064 0.16720 0.19058 0.22232 0.24974 Eigenvalues --- 0.25779 0.31173 0.32896 0.33252 0.34085 Eigenvalues --- 0.35362 0.35784 0.35893 0.35981 0.36013 Eigenvalues --- 0.36096 0.36367 0.37996 0.44330 0.58526 Eigenvalues --- 0.59307 0.63210 0.77323 0.870301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.18622699D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57097 -0.60474 -0.06254 0.12661 -0.03029 Iteration 1 RMS(Cart)= 0.00143047 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60148 -0.00008 -0.00006 -0.00017 -0.00023 2.60126 R2 2.70417 0.00030 0.00006 0.00006 0.00012 2.70429 R3 2.05946 -0.00005 -0.00007 -0.00005 -0.00012 2.05934 R4 2.07008 0.00002 0.00011 -0.00002 0.00009 2.07017 R5 4.19519 0.01771 0.00000 0.00000 0.00000 4.19519 R6 2.80713 0.00007 -0.00005 0.00017 0.00012 2.80724 R7 2.58427 0.00025 -0.00015 0.00014 -0.00001 2.58426 R8 2.06106 0.00004 0.00017 0.00000 0.00017 2.06123 R9 4.15740 0.00603 0.00000 0.00000 0.00000 4.15740 R10 2.79527 0.00017 -0.00001 -0.00001 -0.00003 2.79525 R11 2.05424 -0.00004 -0.00014 0.00001 -0.00013 2.05410 R12 2.73386 -0.00049 0.00010 0.00001 0.00011 2.73396 R13 2.69471 -0.00001 0.00020 -0.00002 0.00018 2.69489 R14 2.53543 -0.00005 0.00008 -0.00014 -0.00005 2.53537 R15 2.80947 0.00032 0.00004 -0.00013 -0.00010 2.80937 R16 2.04275 -0.00001 0.00002 -0.00004 -0.00002 2.04273 R17 2.04207 0.00000 0.00002 -0.00001 0.00001 2.04208 R18 2.53392 0.00001 -0.00007 0.00010 0.00003 2.53395 R19 2.04181 0.00001 0.00002 0.00000 0.00003 2.04184 R20 2.04164 0.00001 0.00000 0.00002 0.00002 2.04166 A1 2.08736 0.00002 0.00001 -0.00003 -0.00002 2.08734 A2 2.11520 0.00005 0.00018 0.00004 0.00021 2.11542 A3 2.07187 -0.00006 -0.00019 -0.00001 -0.00020 2.07167 A4 2.10108 0.00009 0.00014 0.00002 0.00017 2.10124 A5 1.71311 -0.00045 0.00021 0.00000 0.00021 1.71333 A6 2.08629 -0.00007 -0.00004 -0.00004 -0.00008 2.08621 A7 1.77414 0.00045 -0.00017 -0.00006 -0.00023 1.77391 A8 2.02223 0.00010 -0.00010 -0.00001 -0.00011 2.02212 A9 1.58079 -0.00029 -0.00007 0.00013 0.00006 1.58084 A10 2.11619 0.00019 0.00007 0.00002 0.00009 2.11629 A11 1.58399 0.00091 0.00029 -0.00003 0.00026 1.58425 A12 2.12297 -0.00048 0.00007 0.00004 0.00011 2.12308 A13 1.73008 -0.00123 0.00005 0.00015 0.00020 1.73028 A14 2.03679 0.00023 -0.00011 -0.00004 -0.00015 2.03664 A15 1.51143 0.00066 -0.00063 -0.00027 -0.00090 1.51053 A16 2.07800 0.00032 0.00002 0.00002 0.00004 2.07804 A17 2.07633 -0.00008 -0.00014 -0.00004 -0.00018 2.07615 A18 2.11981 -0.00019 0.00013 0.00002 0.00015 2.11996 A19 1.72438 -0.00247 -0.00018 -0.00002 -0.00020 1.72418 A20 1.82611 0.00098 0.00034 0.00018 0.00051 1.82662 A21 2.29316 0.00053 -0.00087 -0.00012 -0.00098 2.29218 A22 2.02841 0.00139 0.00018 0.00001 0.00018 2.02860 A23 2.10637 -0.00010 -0.00001 0.00003 0.00002 2.10638 A24 2.02233 0.00018 -0.00002 0.00000 -0.00001 2.02231 A25 2.15448 -0.00008 0.00003 -0.00003 0.00000 2.15447 A26 2.15671 0.00000 0.00001 0.00000 0.00001 2.15672 A27 2.15332 0.00000 -0.00001 -0.00001 -0.00002 2.15330 A28 1.97312 0.00000 -0.00001 0.00002 0.00001 1.97313 A29 2.01580 0.00011 -0.00003 -0.00003 -0.00006 2.01574 A30 2.11034 -0.00009 -0.00004 0.00002 -0.00002 2.11032 A31 2.15662 -0.00002 0.00007 0.00001 0.00007 2.15670 A32 2.15448 0.00001 -0.00003 0.00006 0.00003 2.15452 A33 2.15692 0.00000 0.00000 -0.00002 -0.00002 2.15690 A34 1.97175 0.00000 0.00003 -0.00004 -0.00001 1.97174 D1 3.09073 -0.00008 0.00013 0.00009 0.00022 3.09095 D2 1.19368 -0.00035 0.00014 0.00016 0.00030 1.19398 D3 -0.47004 0.00027 0.00011 0.00001 0.00013 -0.46991 D4 0.09272 -0.00017 0.00018 0.00010 0.00028 0.09301 D5 -1.80433 -0.00044 0.00019 0.00017 0.00036 -1.80396 D6 2.81514 0.00018 0.00016 0.00003 0.00019 2.81533 D7 0.03136 -0.00018 -0.00033 -0.00027 -0.00060 0.03076 D8 -2.96819 -0.00045 -0.00044 -0.00031 -0.00075 -2.96894 D9 3.03293 -0.00009 -0.00035 -0.00028 -0.00063 3.03231 D10 0.03338 -0.00036 -0.00046 -0.00032 -0.00078 0.03260 D11 -0.91475 -0.00010 -0.00001 0.00008 0.00006 -0.91469 D12 2.97660 0.00014 0.00091 0.00013 0.00104 2.97764 D13 -3.06939 -0.00018 -0.00019 0.00007 -0.00012 -3.06951 D14 0.82196 0.00006 0.00074 0.00012 0.00086 0.82282 D15 1.17901 -0.00026 -0.00005 0.00006 0.00000 1.17902 D16 -1.21282 -0.00002 0.00087 0.00011 0.00098 -1.21183 D17 0.49573 -0.00032 0.00055 0.00072 0.00127 0.49701 D18 -2.61574 -0.00020 0.00066 0.00082 0.00148 -2.61426 D19 -3.04671 0.00002 0.00059 0.00066 0.00125 -3.04546 D20 0.12501 0.00014 0.00071 0.00075 0.00146 0.12647 D21 -1.24457 0.00038 0.00035 0.00065 0.00100 -1.24356 D22 1.92715 0.00050 0.00047 0.00075 0.00121 1.92836 D23 -2.90461 -0.00042 0.00020 -0.00002 0.00018 -2.90442 D24 0.09128 -0.00013 0.00029 0.00002 0.00031 0.09159 D25 -1.13903 -0.00127 0.00044 0.00015 0.00059 -1.13844 D26 1.85685 -0.00098 0.00054 0.00018 0.00072 1.85757 D27 0.37016 0.00008 -0.00012 -0.00019 -0.00031 0.36986 D28 -2.91714 0.00037 -0.00003 -0.00015 -0.00018 -2.91732 D29 1.10240 -0.00024 -0.00024 0.00012 -0.00012 1.10228 D30 -3.05425 0.00000 -0.00011 0.00015 0.00005 -3.05420 D31 -1.02080 0.00031 -0.00031 0.00008 -0.00023 -1.02103 D32 2.82041 -0.00030 0.00108 0.00074 0.00182 2.82223 D33 -0.31552 -0.00012 0.00078 0.00090 0.00168 -0.31383 D34 -0.19377 0.00018 0.00076 0.00057 0.00134 -0.19244 D35 2.95349 0.00036 0.00046 0.00074 0.00120 2.95468 D36 -1.91308 0.00122 0.00103 0.00054 0.00156 -1.91152 D37 1.23418 0.00139 0.00072 0.00070 0.00143 1.23561 D38 -0.10341 0.00029 0.00010 -0.00021 -0.00010 -0.10351 D39 1.96468 -0.00058 -0.00017 -0.00004 -0.00020 1.96448 D40 -3.13387 0.00009 -0.00054 0.00007 -0.00047 -3.13434 D41 0.01722 0.00007 -0.00042 -0.00058 -0.00100 0.01622 D42 0.00161 -0.00010 -0.00021 -0.00011 -0.00032 0.00129 D43 -3.13048 -0.00012 -0.00009 -0.00076 -0.00085 -3.13133 D44 -0.10899 0.00029 -0.00095 -0.00109 -0.00204 -0.11103 D45 3.00159 0.00017 -0.00107 -0.00119 -0.00226 2.99933 D46 3.03844 0.00048 -0.00126 -0.00092 -0.00218 3.03626 D47 -0.13416 0.00035 -0.00139 -0.00102 -0.00240 -0.13656 D48 -0.04117 -0.00006 -0.00009 0.00001 -0.00008 -0.04125 D49 3.10947 -0.00006 -0.00010 0.00003 -0.00007 3.10940 D50 3.13305 0.00007 0.00004 0.00012 0.00016 3.13320 D51 0.00050 0.00007 0.00003 0.00014 0.00016 0.00066 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005113 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-2.003057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394652 -0.993168 1.724878 2 6 0 -0.256513 0.332164 1.379573 3 6 0 0.928292 -1.625900 -0.190533 4 6 0 0.200796 -2.003096 0.904278 5 1 0 -1.057220 -1.299713 2.533953 6 1 0 -0.046833 -3.045179 1.089414 7 1 0 1.211595 -2.347547 -0.957808 8 1 0 -0.746399 1.113064 1.971432 9 16 0 -1.505241 0.311651 -0.455817 10 8 0 -0.874707 -0.796368 -1.139780 11 8 0 -1.641964 1.685060 -0.814623 12 6 0 1.505923 -0.269298 -0.308646 13 6 0 2.497259 -0.020491 -1.177787 14 1 0 2.957373 0.950272 -1.297795 15 1 0 2.912563 -0.769917 -1.836293 16 6 0 0.924899 0.763541 0.589020 17 6 0 1.431981 1.997336 0.725600 18 1 0 1.003638 2.748907 1.373004 19 1 0 2.305696 2.346499 0.194589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376525 0.000000 3 C 2.412329 2.775430 0.000000 4 C 1.431047 2.426618 1.367531 0.000000 5 H 1.089757 2.153311 3.386958 2.175590 0.000000 6 H 2.176130 3.396263 2.145575 1.086984 2.480771 7 H 3.407518 3.847018 1.090755 2.146562 4.293935 8 H 2.149588 1.095487 3.870480 3.427310 2.496905 9 S 2.773336 2.220000 3.121949 3.180955 3.425777 10 O 2.911262 2.828938 2.200000 2.605969 3.712544 11 O 3.895864 2.926482 4.237707 4.466865 4.523689 12 C 2.876003 2.513568 1.479181 2.486081 3.963815 13 C 4.211260 3.774615 2.452277 3.679600 5.296012 14 H 4.914222 4.228407 3.461193 4.601111 5.988463 15 H 4.865126 4.647518 2.716351 4.047856 5.927809 16 C 2.473340 1.485529 2.513392 2.877150 3.459563 17 C 3.643934 2.459978 3.771053 4.189415 4.509634 18 H 4.010257 2.725560 4.646425 4.842086 4.688952 19 H 4.559281 3.467946 4.222028 4.883978 5.484222 6 7 8 9 10 6 H 0.000000 7 H 2.502289 0.000000 8 H 4.307939 4.938626 0.000000 9 S 3.972783 3.834649 2.666392 0.000000 10 O 3.272894 2.606133 3.652675 1.446750 0.000000 11 O 5.342749 4.942188 2.981832 1.426074 2.617613 12 C 3.474355 2.197080 3.490364 3.070223 2.576041 13 C 4.556462 2.667679 4.660885 4.080633 3.460287 14 H 5.539644 3.746858 4.942902 4.586032 4.214328 15 H 4.742848 2.480715 5.606460 4.753157 3.850876 16 C 3.962450 3.486221 2.196923 2.683556 2.942898 17 C 5.267468 4.664809 2.660709 3.586719 4.074952 18 H 5.895367 5.608010 2.469156 3.947060 4.734051 19 H 5.950236 4.955719 3.740831 4.368853 4.666168 11 12 13 14 15 11 O 0.000000 12 C 3.739615 0.000000 13 C 4.491543 1.341662 0.000000 14 H 4.682656 2.138334 1.080966 0.000000 15 H 5.273940 2.136109 1.080624 1.803063 0.000000 16 C 3.067278 1.486657 2.491712 2.779549 3.490622 17 C 3.452381 2.492542 2.971419 2.741769 4.051310 18 H 3.593980 3.491389 4.050556 3.766342 5.130858 19 H 4.127957 2.781237 2.742764 2.145075 3.768929 16 17 18 19 16 C 0.000000 17 C 1.340909 0.000000 18 H 2.136003 1.080494 0.000000 19 H 2.137273 1.080401 1.801651 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 -0.134770 -1.354145 1.502802 2 6 0 -0.359311 -0.001253 1.384118 3 6 0 1.263134 -1.290397 -0.462174 4 6 0 0.686710 -2.021415 0.539569 5 1 0 -0.673898 -1.953775 2.235848 6 1 0 0.727197 -3.107632 0.544761 7 1 0 1.708802 -1.774908 -1.331872 8 1 0 -1.023913 0.513945 2.086233 9 16 0 -1.600887 -0.047856 -0.455642 10 8 0 -0.716502 -0.821606 -1.299596 11 8 0 -2.103471 1.280383 -0.585554 12 6 0 1.459443 0.170792 -0.342311 13 6 0 2.329427 0.812254 -1.137114 14 1 0 2.514175 1.876056 -1.085338 15 1 0 2.912252 0.318263 -1.901336 16 6 0 0.647627 0.850937 0.701004 17 6 0 0.814256 2.134805 1.050223 18 1 0 0.218034 2.629223 1.803574 19 1 0 1.552239 2.784841 0.602896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3123623 1.0870281 0.9200450 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 348.6883231686 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 -0.000211 -0.000013 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964548321446E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0003 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 -0.000003571 -0.000031221 0.000011151 2 6 0.010923626 0.000211156 0.016074446 3 6 0.003880869 -0.001785129 0.002061008 4 6 -0.000007778 0.000021199 -0.000037482 5 1 0.000005734 -0.000002011 -0.000013322 6 1 0.000011752 0.000005376 -0.000001053 7 1 0.000001839 -0.000002228 0.000007471 8 1 0.000001565 0.000011518 -0.000011424 9 16 -0.010924616 -0.000133827 -0.016093977 10 8 -0.003911844 0.001776432 -0.002034663 11 8 0.000006043 -0.000056507 0.000020364 12 6 -0.000005286 0.000003279 0.000022438 13 6 0.000001848 0.000000475 0.000006540 14 1 -0.000010123 -0.000000030 -0.000013004 15 1 0.000004294 -0.000001716 -0.000000835 16 6 0.000037983 0.000008250 -0.000019370 17 6 -0.000019695 -0.000019406 0.000026460 18 1 0.000006362 -0.000004911 -0.000001123 19 1 0.000000999 -0.000000699 -0.000003625 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093977 RMS 0.003749256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017702344 RMS 0.001883953 Search for a local minimum. Step number 11 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 10 11 DE= -2.87D-07 DEPred=-2.00D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.41D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00371 0.00703 0.01537 0.01858 0.01970 Eigenvalues --- 0.02059 0.02326 0.02560 0.02944 0.02950 Eigenvalues --- 0.03186 0.03371 0.03425 0.03971 0.04501 Eigenvalues --- 0.07895 0.10937 0.11323 0.12120 0.14278 Eigenvalues --- 0.14985 0.15598 0.15986 0.16005 0.16015 Eigenvalues --- 0.16066 0.16611 0.18939 0.22162 0.24982 Eigenvalues --- 0.25178 0.31250 0.32709 0.33197 0.33843 Eigenvalues --- 0.35291 0.35795 0.35906 0.35947 0.36020 Eigenvalues --- 0.36070 0.36678 0.38645 0.44302 0.58467 Eigenvalues --- 0.59463 0.62951 0.74521 0.884311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.18122993D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24499 -0.08754 -0.30751 0.16019 -0.01013 Iteration 1 RMS(Cart)= 0.00097080 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60126 0.00001 -0.00004 0.00007 0.00002 2.60128 R2 2.70429 0.00028 0.00004 0.00000 0.00004 2.70433 R3 2.05934 -0.00001 -0.00008 0.00000 -0.00008 2.05926 R4 2.07017 0.00000 0.00007 -0.00003 0.00004 2.07021 R5 4.19519 0.01770 0.00000 0.00000 0.00000 4.19519 R6 2.80724 0.00005 0.00005 -0.00001 0.00004 2.80728 R7 2.58426 0.00023 -0.00004 -0.00007 -0.00011 2.58415 R8 2.06123 0.00000 0.00010 -0.00005 0.00005 2.06128 R9 4.15740 0.00604 0.00000 0.00000 0.00000 4.15740 R10 2.79525 0.00020 -0.00004 0.00003 -0.00001 2.79524 R11 2.05410 -0.00001 -0.00009 0.00002 -0.00007 2.05403 R12 2.73396 -0.00048 0.00001 -0.00001 0.00000 2.73397 R13 2.69489 -0.00006 0.00004 -0.00006 -0.00002 2.69487 R14 2.53537 0.00000 -0.00005 0.00007 0.00001 2.53539 R15 2.80937 0.00036 -0.00012 0.00007 -0.00005 2.80932 R16 2.04273 0.00000 -0.00002 0.00001 -0.00001 2.04272 R17 2.04208 0.00000 0.00000 0.00001 0.00002 2.04210 R18 2.53395 -0.00003 -0.00002 -0.00002 -0.00004 2.53391 R19 2.04184 -0.00001 0.00001 -0.00002 -0.00001 2.04183 R20 2.04166 0.00000 0.00001 0.00000 0.00001 2.04168 A1 2.08734 0.00002 -0.00004 0.00001 -0.00003 2.08731 A2 2.11542 0.00004 0.00014 0.00000 0.00014 2.11555 A3 2.07167 -0.00005 -0.00010 -0.00001 -0.00011 2.07157 A4 2.10124 0.00009 0.00013 0.00007 0.00020 2.10145 A5 1.71333 -0.00047 0.00004 -0.00005 0.00000 1.71332 A6 2.08621 -0.00008 -0.00003 -0.00008 -0.00011 2.08609 A7 1.77391 0.00045 -0.00009 -0.00002 -0.00011 1.77380 A8 2.02212 0.00010 -0.00009 -0.00001 -0.00010 2.02202 A9 1.58084 -0.00028 0.00002 0.00011 0.00013 1.58098 A10 2.11629 0.00017 0.00006 -0.00006 0.00000 2.11629 A11 1.58425 0.00091 0.00001 -0.00006 -0.00005 1.58419 A12 2.12308 -0.00047 0.00001 0.00004 0.00006 2.12314 A13 1.73028 -0.00122 -0.00007 0.00018 0.00012 1.73040 A14 2.03664 0.00024 -0.00005 0.00001 -0.00003 2.03661 A15 1.51053 0.00067 -0.00015 -0.00009 -0.00024 1.51029 A16 2.07804 0.00032 0.00003 0.00003 0.00006 2.07810 A17 2.07615 -0.00007 -0.00007 0.00003 -0.00004 2.07611 A18 2.11996 -0.00021 0.00005 -0.00005 0.00000 2.11996 A19 1.72418 -0.00245 -0.00004 0.00003 -0.00001 1.72417 A20 1.82662 0.00095 0.00012 0.00009 0.00021 1.82683 A21 2.29218 0.00056 -0.00032 0.00007 -0.00024 2.29193 A22 2.02860 0.00138 0.00003 -0.00003 -0.00001 2.02859 A23 2.10638 -0.00009 -0.00002 0.00000 -0.00002 2.10636 A24 2.02231 0.00018 0.00002 -0.00002 0.00000 2.02231 A25 2.15447 -0.00009 0.00001 0.00002 0.00003 2.15450 A26 2.15672 0.00000 0.00001 0.00002 0.00003 2.15675 A27 2.15330 0.00000 -0.00001 0.00001 0.00000 2.15330 A28 1.97313 0.00000 0.00000 -0.00003 -0.00003 1.97311 A29 2.01574 0.00011 0.00000 -0.00002 -0.00002 2.01571 A30 2.11032 -0.00008 -0.00003 -0.00007 -0.00010 2.11022 A31 2.15670 -0.00003 0.00003 0.00008 0.00012 2.15681 A32 2.15452 0.00000 0.00002 0.00002 0.00004 2.15455 A33 2.15690 0.00000 -0.00002 -0.00002 -0.00004 2.15686 A34 1.97174 0.00000 0.00000 0.00000 0.00000 1.97174 D1 3.09095 -0.00009 0.00005 0.00003 0.00008 3.09103 D2 1.19398 -0.00035 0.00008 0.00007 0.00015 1.19413 D3 -0.46991 0.00026 0.00004 -0.00002 0.00002 -0.46989 D4 0.09301 -0.00017 0.00009 0.00002 0.00011 0.09311 D5 -1.80396 -0.00044 0.00013 0.00005 0.00018 -1.80378 D6 2.81533 0.00018 0.00008 -0.00003 0.00005 2.81538 D7 0.03076 -0.00018 -0.00016 -0.00018 -0.00033 0.03043 D8 -2.96894 -0.00045 -0.00026 -0.00023 -0.00049 -2.96943 D9 3.03231 -0.00009 -0.00018 -0.00016 -0.00034 3.03196 D10 0.03260 -0.00036 -0.00029 -0.00021 -0.00050 0.03210 D11 -0.91469 -0.00009 0.00010 0.00024 0.00034 -0.91436 D12 2.97764 0.00013 0.00043 0.00009 0.00052 2.97816 D13 -3.06951 -0.00016 -0.00003 0.00018 0.00016 -3.06936 D14 0.82282 0.00005 0.00030 0.00004 0.00034 0.82316 D15 1.17902 -0.00026 0.00007 0.00017 0.00024 1.17926 D16 -1.21183 -0.00004 0.00040 0.00002 0.00042 -1.21141 D17 0.49701 -0.00033 0.00033 0.00048 0.00081 0.49781 D18 -2.61426 -0.00020 0.00047 0.00063 0.00110 -2.61316 D19 -3.04546 0.00001 0.00037 0.00045 0.00082 -3.04464 D20 0.12647 0.00013 0.00051 0.00060 0.00111 0.12758 D21 -1.24356 0.00039 0.00027 0.00048 0.00075 -1.24281 D22 1.92836 0.00051 0.00041 0.00063 0.00104 1.92940 D23 -2.90442 -0.00043 0.00017 -0.00012 0.00005 -2.90437 D24 0.09159 -0.00014 0.00027 -0.00006 0.00021 0.09180 D25 -1.13844 -0.00128 0.00011 0.00005 0.00016 -1.13828 D26 1.85757 -0.00099 0.00021 0.00011 0.00031 1.85789 D27 0.36986 0.00008 -0.00006 -0.00010 -0.00016 0.36970 D28 -2.91732 0.00037 0.00003 -0.00004 0.00000 -2.91732 D29 1.10228 -0.00022 0.00011 0.00027 0.00038 1.10266 D30 -3.05420 -0.00001 0.00017 0.00022 0.00039 -3.05381 D31 -1.02103 0.00032 0.00010 0.00022 0.00032 -1.02071 D32 2.82223 -0.00031 0.00050 0.00063 0.00114 2.82337 D33 -0.31383 -0.00014 0.00041 0.00056 0.00098 -0.31286 D34 -0.19244 0.00018 0.00027 0.00066 0.00093 -0.19150 D35 2.95468 0.00035 0.00018 0.00059 0.00077 2.95546 D36 -1.91152 0.00121 0.00042 0.00051 0.00092 -1.91059 D37 1.23561 0.00139 0.00033 0.00044 0.00076 1.23637 D38 -0.10351 0.00030 -0.00016 -0.00029 -0.00044 -0.10395 D39 1.96448 -0.00059 -0.00024 -0.00007 -0.00031 1.96417 D40 -3.13434 0.00008 -0.00050 -0.00023 -0.00073 -3.13508 D41 0.01622 0.00009 -0.00036 -0.00012 -0.00049 0.01574 D42 0.00129 -0.00011 -0.00041 -0.00016 -0.00056 0.00073 D43 -3.13133 -0.00010 -0.00026 -0.00005 -0.00031 -3.13164 D44 -0.11103 0.00030 -0.00051 -0.00073 -0.00124 -0.11227 D45 2.99933 0.00017 -0.00066 -0.00089 -0.00155 2.99778 D46 3.03626 0.00048 -0.00061 -0.00080 -0.00141 3.03485 D47 -0.13656 0.00035 -0.00075 -0.00096 -0.00171 -0.13828 D48 -0.04125 -0.00006 0.00001 -0.00002 -0.00001 -0.04126 D49 3.10940 -0.00006 -0.00001 -0.00008 -0.00009 3.10931 D50 3.13320 0.00007 0.00016 0.00015 0.00031 3.13351 D51 0.00066 0.00007 0.00015 0.00008 0.00023 0.00090 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003337 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-7.313106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394964 -0.992933 1.724851 2 6 0 -0.256819 0.332362 1.379355 3 6 0 0.928600 -1.625927 -0.190064 4 6 0 0.201000 -2.002930 0.904674 5 1 0 -1.057824 -1.299537 2.533610 6 1 0 -0.046238 -3.044999 1.090192 7 1 0 1.212248 -2.347773 -0.957065 8 1 0 -0.746929 1.113494 1.970763 9 16 0 -1.504971 0.311422 -0.456422 10 8 0 -0.874429 -0.796978 -1.139765 11 8 0 -1.641263 1.684625 -0.816145 12 6 0 1.505727 -0.269160 -0.308693 13 6 0 2.496301 -0.020120 -1.178645 14 1 0 2.955613 0.950904 -1.299561 15 1 0 2.911590 -0.769579 -1.837138 16 6 0 0.924967 0.763567 0.589227 17 6 0 1.432632 1.996995 0.726746 18 1 0 1.004577 2.748355 1.374575 19 1 0 2.306668 2.346031 0.196166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376538 0.000000 3 C 2.412344 2.775462 0.000000 4 C 1.431069 2.426625 1.367474 0.000000 5 H 1.089716 2.153371 3.386858 2.175507 0.000000 6 H 2.176092 3.396252 2.145491 1.086946 2.480604 7 H 3.407550 3.847095 1.090784 2.146535 4.293814 8 H 2.149741 1.095509 3.870530 3.427422 2.497233 9 S 2.773339 2.220000 3.121944 3.181060 3.425700 10 O 2.911067 2.828926 2.200000 2.605878 3.712127 11 O 3.896053 2.926691 4.237443 4.466901 4.523989 12 C 2.876069 2.513544 1.479176 2.486067 3.963856 13 C 4.211421 3.774557 2.452263 3.679696 5.296182 14 H 4.914462 4.228345 3.461188 4.601269 5.988769 15 H 4.865280 4.647464 2.716328 4.047961 5.927946 16 C 2.473288 1.485550 2.513362 2.877002 3.459550 17 C 3.643623 2.459907 3.770961 4.189030 4.509351 18 H 4.009818 2.725466 4.646311 4.841617 4.688527 19 H 4.558988 3.467891 4.221930 4.883573 5.483942 6 7 8 9 10 6 H 0.000000 7 H 2.502233 0.000000 8 H 4.308067 4.938717 0.000000 9 S 3.973094 3.834741 2.666304 0.000000 10 O 3.272951 2.606255 3.652608 1.446752 0.000000 11 O 5.342992 4.941924 2.982093 1.426065 2.617464 12 C 3.474299 2.197077 3.490288 3.069723 2.575735 13 C 4.556536 2.667557 4.660729 4.079424 3.459312 14 H 5.539789 3.746717 4.942699 4.584389 4.213056 15 H 4.742947 2.480522 5.606321 4.751942 3.849808 16 C 3.962244 3.486257 2.196891 2.683732 2.943219 17 C 5.266958 4.664847 2.660571 3.587555 4.075865 18 H 5.894746 5.608047 2.469005 3.948293 4.735182 19 H 5.949676 4.955753 3.740695 4.369679 4.667182 11 12 13 14 15 11 O 0.000000 12 C 3.738760 0.000000 13 C 4.489654 1.341669 0.000000 14 H 4.680097 2.138351 1.080960 0.000000 15 H 5.272003 2.136122 1.080633 1.803049 0.000000 16 C 3.067402 1.486630 2.491712 2.779593 3.490624 17 C 3.453536 2.492576 2.971642 2.742207 4.051512 18 H 3.596004 3.491409 4.050756 3.766745 5.131048 19 H 4.128970 2.781297 2.743125 2.145858 3.769254 16 17 18 19 16 C 0.000000 17 C 1.340887 0.000000 18 H 2.135999 1.080488 0.000000 19 H 2.137238 1.080408 1.801653 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 -0.135086 -1.354151 1.502836 2 6 0 -0.359082 -0.001144 1.384279 3 6 0 1.262548 -1.290875 -0.462366 4 6 0 0.686151 -2.021628 0.539507 5 1 0 -0.674385 -1.953739 2.235728 6 1 0 0.726548 -3.107810 0.544898 7 1 0 1.707965 -1.775589 -1.332116 8 1 0 -1.023400 0.514471 2.086392 9 16 0 -1.600934 -0.047109 -0.455311 10 8 0 -0.717183 -0.821576 -1.299277 11 8 0 -2.102555 1.281437 -0.585698 12 6 0 1.459014 0.170318 -0.342865 13 6 0 2.328068 0.811678 -1.138778 14 1 0 2.512442 1.875578 -1.087798 15 1 0 2.910292 0.317514 -1.903359 16 6 0 0.648303 0.850578 0.701195 17 6 0 0.816348 2.133968 1.051407 18 1 0 0.221060 2.628334 1.805521 19 1 0 1.554746 2.783643 0.604225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3120786 1.0870948 0.9202641 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 348.6905240058 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000164 0.000220 Ang= -0.03 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) = 0.964538032730E-02 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0003 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 0.000010446 -0.000008770 -0.000010863 2 6 0.010910624 0.000207489 0.016075509 3 6 0.003914303 -0.001776212 0.002014845 4 6 -0.000026871 0.000018488 0.000015815 5 1 -0.000005313 0.000005016 0.000004439 6 1 -0.000000483 -0.000016348 -0.000000966 7 1 0.000000662 0.000004152 0.000016845 8 1 0.000001902 -0.000012064 -0.000009026 9 16 -0.010916645 -0.000149392 -0.016097238 10 8 -0.003915592 0.001766939 -0.002041837 11 8 0.000003974 -0.000036987 0.000025597 12 6 0.000014006 0.000000613 -0.000000520 13 6 -0.000008230 0.000005643 0.000001785 14 1 -0.000001260 -0.000000356 -0.000000521 15 1 -0.000000488 0.000000742 -0.000000626 16 6 0.000013797 -0.000003187 0.000000113 17 6 0.000001939 -0.000002573 0.000011617 18 1 0.000003184 -0.000003226 -0.000003974 19 1 0.000000045 0.000000033 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097238 RMS 0.003748656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017699059 RMS 0.001883769 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.03D-07 DEPred=-7.31D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.86D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00663 0.01523 0.01859 0.01998 Eigenvalues --- 0.02079 0.02323 0.02382 0.02945 0.02951 Eigenvalues --- 0.03297 0.03409 0.03432 0.03899 0.04450 Eigenvalues --- 0.07939 0.10978 0.11178 0.11483 0.14197 Eigenvalues --- 0.15059 0.15855 0.15988 0.16006 0.16026 Eigenvalues --- 0.16076 0.16781 0.19069 0.22201 0.24907 Eigenvalues --- 0.26135 0.31305 0.33007 0.33702 0.34440 Eigenvalues --- 0.35542 0.35797 0.35909 0.35976 0.36037 Eigenvalues --- 0.36532 0.38462 0.39627 0.44994 0.58795 Eigenvalues --- 0.59373 0.64818 0.74728 0.864591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.17980433D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73767 -0.60805 -0.35815 0.28174 -0.05321 Iteration 1 RMS(Cart)= 0.00096263 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60128 -0.00001 -0.00002 -0.00002 -0.00004 2.60124 R2 2.70433 0.00028 0.00002 -0.00001 0.00001 2.70433 R3 2.05926 0.00001 -0.00006 0.00003 -0.00003 2.05923 R4 2.07021 -0.00001 0.00001 -0.00003 -0.00003 2.07018 R5 4.19519 0.01770 0.00000 0.00000 0.00000 4.19519 R6 2.80728 0.00005 0.00005 -0.00001 0.00004 2.80732 R7 2.58415 0.00029 -0.00004 0.00007 0.00004 2.58419 R8 2.06128 -0.00001 0.00001 -0.00001 -0.00001 2.06128 R9 4.15740 0.00605 0.00000 0.00000 0.00000 4.15740 R10 2.79524 0.00020 0.00000 -0.00001 -0.00001 2.79523 R11 2.05403 0.00002 -0.00003 0.00003 0.00001 2.05403 R12 2.73397 -0.00047 -0.00004 0.00002 -0.00001 2.73395 R13 2.69487 -0.00004 -0.00008 0.00001 -0.00007 2.69480 R14 2.53539 -0.00001 0.00001 -0.00002 -0.00002 2.53537 R15 2.80932 0.00037 -0.00003 -0.00004 -0.00007 2.80926 R16 2.04272 0.00000 -0.00001 0.00000 -0.00001 2.04271 R17 2.04210 0.00000 0.00001 0.00000 0.00001 2.04211 R18 2.53391 0.00000 0.00000 -0.00003 -0.00003 2.53388 R19 2.04183 -0.00001 -0.00001 -0.00001 -0.00002 2.04180 R20 2.04168 0.00000 0.00002 0.00000 0.00001 2.04169 A1 2.08731 0.00003 -0.00003 0.00000 -0.00003 2.08728 A2 2.11555 0.00002 0.00007 -0.00004 0.00003 2.11559 A3 2.07157 -0.00004 -0.00004 0.00003 -0.00001 2.07155 A4 2.10145 0.00008 0.00013 -0.00002 0.00011 2.10155 A5 1.71332 -0.00047 -0.00006 -0.00001 -0.00007 1.71326 A6 2.08609 -0.00007 -0.00008 -0.00005 -0.00012 2.08597 A7 1.77380 0.00046 -0.00004 -0.00004 -0.00008 1.77372 A8 2.02202 0.00011 -0.00007 0.00005 -0.00001 2.02200 A9 1.58098 -0.00028 0.00013 0.00008 0.00022 1.58120 A10 2.11629 0.00017 -0.00001 -0.00001 -0.00003 2.11626 A11 1.58419 0.00091 -0.00012 -0.00007 -0.00020 1.58400 A12 2.12314 -0.00047 0.00003 0.00001 0.00004 2.12318 A13 1.73040 -0.00122 0.00011 0.00003 0.00014 1.73054 A14 2.03661 0.00024 0.00000 0.00000 0.00000 2.03661 A15 1.51029 0.00067 -0.00007 0.00004 -0.00003 1.51026 A16 2.07810 0.00030 0.00006 -0.00001 0.00004 2.07814 A17 2.07611 -0.00006 -0.00001 0.00001 0.00000 2.07611 A18 2.11996 -0.00021 -0.00003 0.00000 -0.00003 2.11993 A19 1.72417 -0.00245 0.00003 0.00004 0.00008 1.72424 A20 1.82683 0.00094 0.00009 -0.00002 0.00007 1.82690 A21 2.29193 0.00057 0.00006 -0.00003 0.00003 2.29196 A22 2.02859 0.00137 -0.00004 -0.00008 -0.00012 2.02846 A23 2.10636 -0.00008 -0.00002 0.00006 0.00004 2.10640 A24 2.02231 0.00017 -0.00001 -0.00001 -0.00003 2.02228 A25 2.15450 -0.00010 0.00003 -0.00005 -0.00002 2.15448 A26 2.15675 0.00000 0.00003 -0.00002 0.00001 2.15676 A27 2.15330 0.00000 0.00000 0.00000 0.00000 2.15330 A28 1.97311 0.00000 -0.00003 0.00001 -0.00001 1.97309 A29 2.01571 0.00011 -0.00001 0.00000 -0.00001 2.01570 A30 2.11022 -0.00006 -0.00009 0.00004 -0.00005 2.11018 A31 2.15681 -0.00005 0.00010 -0.00005 0.00005 2.15686 A32 2.15455 0.00000 0.00004 0.00000 0.00004 2.15459 A33 2.15686 0.00000 -0.00003 -0.00001 -0.00003 2.15683 A34 1.97174 0.00000 -0.00001 0.00001 0.00000 1.97174 D1 3.09103 -0.00009 0.00005 -0.00003 0.00001 3.09104 D2 1.19413 -0.00035 0.00009 0.00002 0.00012 1.19425 D3 -0.46989 0.00026 -0.00001 -0.00006 -0.00007 -0.46997 D4 0.09311 -0.00017 0.00005 -0.00001 0.00004 0.09315 D5 -1.80378 -0.00044 0.00010 0.00005 0.00015 -1.80364 D6 2.81538 0.00017 -0.00001 -0.00004 -0.00005 2.81534 D7 0.03043 -0.00018 -0.00020 -0.00010 -0.00030 0.03013 D8 -2.96943 -0.00045 -0.00030 -0.00006 -0.00037 -2.96980 D9 3.03196 -0.00009 -0.00019 -0.00013 -0.00032 3.03164 D10 0.03210 -0.00036 -0.00030 -0.00009 -0.00039 0.03171 D11 -0.91436 -0.00009 0.00026 0.00023 0.00048 -0.91387 D12 2.97816 0.00012 0.00013 0.00025 0.00038 2.97854 D13 -3.06936 -0.00016 0.00016 0.00026 0.00042 -3.06894 D14 0.82316 0.00006 0.00002 0.00029 0.00031 0.82347 D15 1.17926 -0.00025 0.00020 0.00019 0.00039 1.17965 D16 -1.21141 -0.00004 0.00007 0.00022 0.00028 -1.21112 D17 0.49781 -0.00032 0.00056 0.00037 0.00093 0.49874 D18 -2.61316 -0.00020 0.00076 0.00039 0.00115 -2.61201 D19 -3.04464 0.00000 0.00055 0.00032 0.00087 -3.04376 D20 0.12758 0.00012 0.00075 0.00035 0.00109 0.12867 D21 -1.24281 0.00039 0.00056 0.00033 0.00089 -1.24192 D22 1.92940 0.00051 0.00076 0.00035 0.00111 1.93051 D23 -2.90437 -0.00043 -0.00002 -0.00002 -0.00004 -2.90441 D24 0.09180 -0.00014 0.00009 -0.00006 0.00004 0.09183 D25 -1.13828 -0.00128 0.00003 -0.00003 -0.00001 -1.13829 D26 1.85789 -0.00099 0.00014 -0.00007 0.00007 1.85796 D27 0.36970 0.00008 -0.00013 -0.00003 -0.00016 0.36953 D28 -2.91732 0.00037 -0.00002 -0.00007 -0.00009 -2.91741 D29 1.10266 -0.00022 0.00034 0.00031 0.00065 1.10331 D30 -3.05381 -0.00001 0.00032 0.00029 0.00060 -3.05321 D31 -1.02071 0.00032 0.00030 0.00029 0.00060 -1.02011 D32 2.82337 -0.00031 0.00067 0.00046 0.00113 2.82449 D33 -0.31286 -0.00014 0.00067 0.00033 0.00100 -0.31185 D34 -0.19150 0.00018 0.00056 0.00045 0.00101 -0.19049 D35 2.95546 0.00036 0.00057 0.00032 0.00089 2.95635 D36 -1.91059 0.00121 0.00048 0.00040 0.00087 -1.90972 D37 1.23637 0.00138 0.00048 0.00027 0.00075 1.23712 D38 -0.10395 0.00029 -0.00037 -0.00032 -0.00070 -0.10465 D39 1.96417 -0.00060 -0.00016 -0.00033 -0.00049 1.96368 D40 -3.13508 0.00009 -0.00034 -0.00009 -0.00044 -3.13551 D41 0.01574 0.00009 -0.00042 0.00008 -0.00034 0.01540 D42 0.00073 -0.00009 -0.00035 0.00005 -0.00030 0.00043 D43 -3.13164 -0.00009 -0.00043 0.00022 -0.00021 -3.13185 D44 -0.11227 0.00030 -0.00084 -0.00047 -0.00131 -0.11358 D45 2.99778 0.00018 -0.00105 -0.00049 -0.00154 2.99625 D46 3.03485 0.00048 -0.00083 -0.00061 -0.00144 3.03342 D47 -0.13828 0.00036 -0.00104 -0.00063 -0.00167 -0.13994 D48 -0.04126 -0.00006 0.00002 -0.00007 -0.00005 -0.04131 D49 3.10931 -0.00006 -0.00003 -0.00003 -0.00005 3.10926 D50 3.13351 0.00006 0.00023 -0.00005 0.00019 3.13370 D51 0.00090 0.00006 0.00019 0.00000 0.00019 0.00108 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-4.207286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395280 -0.992641 1.724801 2 6 0 -0.257123 0.332576 1.379091 3 6 0 0.928902 -1.625911 -0.189659 4 6 0 0.201150 -2.002727 0.905068 5 1 0 -1.058454 -1.299173 2.533306 6 1 0 -0.045781 -3.044814 1.090905 7 1 0 1.212924 -2.347977 -0.956310 8 1 0 -0.747506 1.113854 1.970053 9 16 0 -1.504724 0.311036 -0.457055 10 8 0 -0.874371 -0.797890 -1.139706 11 8 0 -1.640680 1.684036 -0.817526 12 6 0 1.505551 -0.268990 -0.308779 13 6 0 2.495369 -0.019643 -1.179491 14 1 0 2.954023 0.951606 -1.301046 15 1 0 2.910594 -0.769047 -1.838094 16 6 0 0.925081 0.763588 0.589443 17 6 0 1.433400 1.996626 0.727877 18 1 0 1.005640 2.747829 1.376061 19 1 0 2.307773 2.345480 0.197719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376518 0.000000 3 C 2.412394 2.775482 0.000000 4 C 1.431072 2.426593 1.367494 0.000000 5 H 1.089698 2.153357 3.386869 2.175489 0.000000 6 H 2.176095 3.396245 2.145492 1.086948 2.480583 7 H 3.407582 3.847142 1.090780 2.146535 4.293783 8 H 2.149775 1.095494 3.870532 3.427422 2.497327 9 S 2.773253 2.220000 3.121825 3.181019 3.425520 10 O 2.910817 2.829008 2.200000 2.605663 3.711629 11 O 3.896030 2.926739 4.237065 4.466754 4.524002 12 C 2.876156 2.513524 1.479172 2.486107 3.963943 13 C 4.211590 3.774468 2.452282 3.679871 5.296387 14 H 4.914639 4.228214 3.461199 4.601449 5.989010 15 H 4.865492 4.647395 2.716368 4.048208 5.928196 16 C 2.473203 1.485572 2.513309 2.876837 3.459479 17 C 3.643301 2.459881 3.770831 4.188635 4.509013 18 H 4.009403 2.725441 4.646178 4.841159 4.688062 19 H 4.558675 3.467869 4.221764 4.883145 5.483607 6 7 8 9 10 6 H 0.000000 7 H 2.502202 0.000000 8 H 4.308114 4.938741 0.000000 9 S 3.973213 3.834738 2.666224 0.000000 10 O 3.272745 2.606378 3.652597 1.446746 0.000000 11 O 5.343018 4.941604 2.982191 1.426027 2.617439 12 C 3.474327 2.197069 3.490215 3.069229 2.575695 13 C 4.556732 2.667511 4.660545 4.078235 3.458670 14 H 5.540003 3.746668 4.942442 4.582911 4.212288 15 H 4.743237 2.480452 5.606157 4.750671 3.848965 16 C 3.962066 3.486265 2.196889 2.684011 2.943841 17 C 5.266487 4.664834 2.660571 3.588572 4.077131 18 H 5.894194 5.608044 2.469053 3.949709 4.736629 19 H 5.949140 4.955705 3.740695 4.370677 4.668567 11 12 13 14 15 11 O 0.000000 12 C 3.737901 0.000000 13 C 4.487810 1.341661 0.000000 14 H 4.677772 2.138346 1.080955 0.000000 15 H 5.270035 2.136120 1.080637 1.803041 0.000000 16 C 3.067560 1.486595 2.491662 2.779551 3.490582 17 C 3.454845 2.492565 2.971729 2.742425 4.051575 18 H 3.598124 3.491389 4.050807 3.766897 5.131088 19 H 4.130195 2.781286 2.743302 2.146350 3.769378 16 17 18 19 16 C 0.000000 17 C 1.340871 0.000000 18 H 2.135994 1.080475 0.000000 19 H 2.137210 1.080414 1.801645 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 -0.136064 -1.353755 1.503069 2 6 0 -0.358815 -0.000572 1.384414 3 6 0 1.261283 -1.291964 -0.462446 4 6 0 0.684521 -2.022038 0.539739 5 1 0 -0.675877 -1.952809 2.235993 6 1 0 0.724201 -3.108247 0.545420 7 1 0 1.706214 -1.777261 -1.332115 8 1 0 -1.022590 0.515808 2.086456 9 16 0 -1.600988 -0.045713 -0.454980 10 8 0 -0.718440 -0.821673 -1.298821 11 8 0 -2.101060 1.283329 -0.585860 12 6 0 1.458681 0.169144 -0.343506 13 6 0 2.327099 0.809905 -1.140582 14 1 0 2.511798 1.873776 -1.090297 15 1 0 2.908376 0.315248 -1.905571 16 6 0 0.649486 0.850048 0.701261 17 6 0 0.819685 2.132926 1.052245 18 1 0 0.225592 2.627720 1.807003 19 1 0 1.558847 2.781751 0.605075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117907 1.0871587 0.9204693 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 348.6919837546 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000181 0.000463 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964531152641E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0003 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 0.000012808 -0.000027633 -0.000013794 2 6 0.010915716 0.000230438 0.016062761 3 6 0.003901948 -0.001783123 0.002037236 4 6 -0.000007948 0.000013886 0.000007759 5 1 -0.000009383 0.000002863 0.000012371 6 1 -0.000003474 -0.000014763 -0.000003055 7 1 -0.000000169 0.000003439 0.000016138 8 1 -0.000000631 -0.000011740 -0.000002681 9 16 -0.010914981 -0.000183605 -0.016087725 10 8 -0.003908212 0.001771924 -0.002047570 11 8 0.000003768 -0.000004977 0.000017693 12 6 0.000013164 -0.000016313 -0.000006603 13 6 0.000000254 0.000005117 -0.000009591 14 1 0.000003973 0.000001547 0.000004476 15 1 -0.000003415 0.000001449 -0.000002196 16 6 -0.000015416 0.000002165 0.000016788 17 6 0.000011707 0.000009827 -0.000002826 18 1 -0.000000351 -0.000000544 -0.000001968 19 1 0.000000642 0.000000044 0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.016087725 RMS 0.003747208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017695877 RMS 0.001883495 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -6.88D-08 DEPred=-4.21D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.96D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00653 0.01533 0.01857 0.01951 Eigenvalues --- 0.02083 0.02302 0.02524 0.02945 0.02957 Eigenvalues --- 0.03207 0.03386 0.03438 0.03826 0.04350 Eigenvalues --- 0.07996 0.09395 0.11152 0.11524 0.14089 Eigenvalues --- 0.15001 0.15849 0.16006 0.16013 0.16037 Eigenvalues --- 0.16085 0.16969 0.19126 0.22239 0.24916 Eigenvalues --- 0.26753 0.31394 0.32983 0.33437 0.34486 Eigenvalues --- 0.35738 0.35826 0.35909 0.36021 0.36048 Eigenvalues --- 0.36872 0.38070 0.40622 0.44676 0.59129 Eigenvalues --- 0.59218 0.65883 0.77694 0.849871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.17855950D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85898 -1.02298 -0.04165 0.27062 -0.06497 Iteration 1 RMS(Cart)= 0.00065490 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60124 0.00001 0.00001 0.00005 0.00007 2.60131 R2 2.70433 0.00028 -0.00002 -0.00001 -0.00003 2.70430 R3 2.05923 0.00001 0.00001 0.00002 0.00003 2.05926 R4 2.07018 -0.00001 -0.00004 0.00000 -0.00004 2.07015 R5 4.19519 0.01770 0.00000 0.00000 0.00000 4.19519 R6 2.80732 0.00004 0.00000 0.00001 0.00001 2.80733 R7 2.58419 0.00028 0.00004 -0.00004 0.00000 2.58419 R8 2.06128 -0.00001 -0.00004 -0.00001 -0.00005 2.06123 R9 4.15740 0.00605 0.00000 0.00000 0.00000 4.15740 R10 2.79523 0.00020 0.00000 -0.00001 -0.00001 2.79522 R11 2.05403 0.00001 0.00004 0.00000 0.00004 2.05407 R12 2.73395 -0.00047 -0.00001 0.00000 -0.00001 2.73395 R13 2.69480 -0.00001 -0.00006 0.00001 -0.00005 2.69475 R14 2.53537 0.00001 0.00000 0.00000 0.00000 2.53537 R15 2.80926 0.00039 -0.00002 0.00006 0.00003 2.80929 R16 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 R17 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R18 2.53388 0.00001 -0.00003 0.00005 0.00002 2.53390 R19 2.04180 0.00000 -0.00002 0.00001 -0.00001 2.04179 R20 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 A1 2.08728 0.00003 -0.00001 0.00000 0.00000 2.08728 A2 2.11559 0.00002 -0.00003 -0.00001 -0.00004 2.11554 A3 2.07155 -0.00004 0.00003 0.00001 0.00004 2.07160 A4 2.10155 0.00008 0.00003 -0.00001 0.00001 2.10157 A5 1.71326 -0.00047 -0.00007 -0.00001 -0.00008 1.71318 A6 2.08597 -0.00007 -0.00007 -0.00002 -0.00010 2.08587 A7 1.77372 0.00046 -0.00002 -0.00001 -0.00003 1.77369 A8 2.02200 0.00011 0.00003 0.00003 0.00006 2.02206 A9 1.58120 -0.00028 0.00014 0.00003 0.00017 1.58136 A10 2.11626 0.00017 -0.00004 -0.00004 -0.00007 2.11619 A11 1.58400 0.00092 -0.00016 -0.00002 -0.00018 1.58382 A12 2.12318 -0.00047 0.00002 0.00004 0.00005 2.12323 A13 1.73054 -0.00122 0.00008 0.00005 0.00014 1.73067 A14 2.03661 0.00024 0.00002 0.00000 0.00002 2.03663 A15 1.51026 0.00066 0.00010 -0.00002 0.00007 1.51033 A16 2.07814 0.00030 0.00001 0.00000 0.00002 2.07816 A17 2.07611 -0.00006 0.00003 0.00001 0.00004 2.07615 A18 2.11993 -0.00020 -0.00004 -0.00002 -0.00006 2.11987 A19 1.72424 -0.00245 0.00008 0.00001 0.00009 1.72434 A20 1.82690 0.00093 -0.00003 -0.00006 -0.00009 1.82680 A21 2.29196 0.00057 0.00014 0.00001 0.00014 2.29211 A22 2.02846 0.00138 -0.00012 -0.00002 -0.00014 2.02833 A23 2.10640 -0.00008 0.00004 0.00001 0.00006 2.10646 A24 2.02228 0.00017 -0.00002 0.00000 -0.00002 2.02226 A25 2.15448 -0.00010 -0.00003 -0.00001 -0.00004 2.15445 A26 2.15676 0.00000 0.00000 -0.00001 -0.00001 2.15675 A27 2.15330 0.00000 0.00000 0.00000 0.00000 2.15330 A28 1.97309 0.00000 -0.00001 0.00001 0.00001 1.97310 A29 2.01570 0.00011 0.00000 -0.00003 -0.00003 2.01568 A30 2.11018 -0.00006 -0.00001 0.00004 0.00003 2.11020 A31 2.15686 -0.00005 0.00001 -0.00001 0.00000 2.15686 A32 2.15459 0.00000 0.00001 -0.00001 0.00001 2.15460 A33 2.15683 0.00000 -0.00002 0.00002 0.00000 2.15683 A34 1.97174 0.00000 0.00000 -0.00001 -0.00001 1.97173 D1 3.09104 -0.00009 -0.00003 0.00000 -0.00003 3.09100 D2 1.19425 -0.00036 0.00003 0.00001 0.00005 1.19429 D3 -0.46997 0.00026 -0.00008 -0.00001 -0.00009 -0.47005 D4 0.09315 -0.00017 -0.00002 -0.00002 -0.00004 0.09312 D5 -1.80364 -0.00044 0.00004 0.00000 0.00004 -1.80359 D6 2.81534 0.00018 -0.00007 -0.00002 -0.00009 2.81525 D7 0.03013 -0.00018 -0.00012 -0.00006 -0.00018 0.02995 D8 -2.96980 -0.00044 -0.00013 -0.00003 -0.00016 -2.96996 D9 3.03164 -0.00009 -0.00014 -0.00004 -0.00018 3.03146 D10 0.03171 -0.00036 -0.00015 -0.00002 -0.00016 0.03155 D11 -0.91387 -0.00009 0.00033 0.00012 0.00045 -0.91342 D12 2.97854 0.00012 0.00014 0.00014 0.00028 2.97882 D13 -3.06894 -0.00015 0.00033 0.00014 0.00047 -3.06846 D14 0.82347 0.00006 0.00014 0.00016 0.00030 0.82377 D15 1.17965 -0.00025 0.00028 0.00010 0.00038 1.18003 D16 -1.21112 -0.00004 0.00008 0.00012 0.00020 -1.21092 D17 0.49874 -0.00033 0.00048 0.00016 0.00064 0.49938 D18 -2.61201 -0.00021 0.00058 0.00018 0.00076 -2.61125 D19 -3.04376 0.00000 0.00043 0.00015 0.00058 -3.04318 D20 0.12867 0.00012 0.00053 0.00017 0.00070 0.12937 D21 -1.24192 0.00038 0.00048 0.00016 0.00064 -1.24128 D22 1.93051 0.00050 0.00058 0.00018 0.00076 1.93127 D23 -2.90441 -0.00043 -0.00008 -0.00004 -0.00012 -2.90453 D24 0.09183 -0.00014 -0.00006 -0.00007 -0.00013 0.09170 D25 -1.13829 -0.00127 -0.00008 0.00000 -0.00008 -1.13836 D26 1.85796 -0.00099 -0.00007 -0.00002 -0.00009 1.85787 D27 0.36953 0.00008 -0.00006 -0.00004 -0.00010 0.36943 D28 -2.91741 0.00037 -0.00005 -0.00006 -0.00012 -2.91752 D29 1.10331 -0.00022 0.00047 0.00014 0.00061 1.10392 D30 -3.05321 -0.00001 0.00041 0.00010 0.00051 -3.05270 D31 -1.02011 0.00032 0.00044 0.00010 0.00055 -1.01957 D32 2.82449 -0.00031 0.00056 0.00024 0.00080 2.82529 D33 -0.31185 -0.00014 0.00046 0.00020 0.00066 -0.31120 D34 -0.19049 0.00018 0.00057 0.00025 0.00082 -0.18967 D35 2.95635 0.00035 0.00047 0.00020 0.00068 2.95702 D36 -1.90972 0.00121 0.00043 0.00020 0.00063 -1.90909 D37 1.23712 0.00139 0.00033 0.00016 0.00049 1.23761 D38 -0.10465 0.00030 -0.00047 -0.00013 -0.00060 -0.10525 D39 1.96368 -0.00060 -0.00033 -0.00021 -0.00054 1.96314 D40 -3.13551 0.00010 -0.00020 0.00018 -0.00003 -3.13554 D41 0.01540 0.00010 -0.00001 -0.00008 -0.00009 0.01530 D42 0.00043 -0.00009 -0.00010 0.00022 0.00012 0.00055 D43 -3.13185 -0.00009 0.00010 -0.00004 0.00006 -3.13179 D44 -0.11358 0.00030 -0.00063 -0.00026 -0.00089 -0.11447 D45 2.99625 0.00018 -0.00074 -0.00027 -0.00101 2.99524 D46 3.03342 0.00048 -0.00073 -0.00030 -0.00103 3.03238 D47 -0.13994 0.00036 -0.00084 -0.00031 -0.00115 -0.14110 D48 -0.04131 -0.00007 -0.00005 -0.00004 -0.00008 -0.04140 D49 3.10926 -0.00007 -0.00004 -0.00012 -0.00015 3.10911 D50 3.13370 0.00006 0.00006 -0.00002 0.00004 3.13374 D51 0.00108 0.00006 0.00007 -0.00010 -0.00002 0.00106 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-2.021460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395489 -0.992466 1.724752 2 6 0 -0.257344 0.332750 1.378896 3 6 0 0.929094 -1.625892 -0.189375 4 6 0 0.201246 -2.002597 0.905323 5 1 0 -1.058879 -1.298906 2.533135 6 1 0 -0.045511 -3.044723 1.091294 7 1 0 1.213408 -2.348138 -0.955714 8 1 0 -0.747966 1.114059 1.969580 9 16 0 -1.504552 0.310719 -0.457511 10 8 0 -0.874428 -0.798656 -1.139634 11 8 0 -1.640194 1.683618 -0.818379 12 6 0 1.505439 -0.268876 -0.308832 13 6 0 2.494718 -0.019288 -1.180087 14 1 0 2.953077 0.952075 -1.301876 15 1 0 2.909795 -0.768601 -1.838887 16 6 0 0.925150 0.763640 0.589606 17 6 0 1.433947 1.996429 0.728602 18 1 0 1.006360 2.747573 1.376956 19 1 0 2.308617 2.345098 0.198809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376552 0.000000 3 C 2.412391 2.775497 0.000000 4 C 1.431056 2.426607 1.367492 0.000000 5 H 1.089714 2.153376 3.386889 2.175515 0.000000 6 H 2.176124 3.396309 2.145473 1.086969 2.480664 7 H 3.407535 3.847164 1.090756 2.146469 4.293744 8 H 2.149797 1.095474 3.870523 3.427418 2.497332 9 S 2.773190 2.220000 3.121697 3.180958 3.425417 10 O 2.910610 2.829110 2.200000 2.605455 3.711267 11 O 3.895925 2.926625 4.236714 4.466568 4.523939 12 C 2.876208 2.513519 1.479167 2.486138 3.964021 13 C 4.211705 3.774409 2.452318 3.680009 5.296555 14 H 4.914733 4.228108 3.461225 4.601564 5.989158 15 H 4.865649 4.647350 2.716434 4.048416 5.928421 16 C 2.473166 1.485576 2.513303 2.876766 3.459447 17 C 3.643163 2.459913 3.770778 4.188435 4.508853 18 H 4.009243 2.725495 4.646134 4.840946 4.687852 19 H 4.558510 3.467896 4.221673 4.882891 5.483418 6 7 8 9 10 6 H 0.000000 7 H 2.502069 0.000000 8 H 4.308167 4.938739 0.000000 9 S 3.973234 3.834714 2.666186 0.000000 10 O 3.272455 2.606487 3.652627 1.446742 0.000000 11 O 5.342947 4.941352 2.982144 1.426000 2.617497 12 C 3.474353 2.197060 3.490201 3.068889 2.575784 13 C 4.556885 2.667517 4.660459 4.077399 3.458351 14 H 5.540143 3.746690 4.942305 4.582002 4.212027 15 H 4.743472 2.480456 5.606072 4.749694 3.848402 16 C 3.962008 3.486298 2.196916 2.684221 2.944405 17 C 5.266266 4.664850 2.660704 3.589325 4.078161 18 H 5.893957 5.608074 2.469257 3.950722 4.737756 19 H 5.948833 4.955691 3.740827 4.371465 4.669731 11 12 13 14 15 11 O 0.000000 12 C 3.737229 0.000000 13 C 4.486448 1.341660 0.000000 14 H 4.676223 2.138343 1.080958 0.000000 15 H 5.268511 2.136120 1.080637 1.803047 0.000000 16 C 3.067535 1.486612 2.491652 2.779514 3.490581 17 C 3.455624 2.492586 2.971774 2.742494 4.051607 18 H 3.599409 3.491407 4.050826 3.766917 5.131100 19 H 4.131020 2.781304 2.743411 2.146601 3.769448 16 17 18 19 16 C 0.000000 17 C 1.340881 0.000000 18 H 2.136002 1.080468 0.000000 19 H 2.137220 1.080416 1.801635 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 -0.136938 -1.353364 1.503303 2 6 0 -0.358666 0.000009 1.384494 3 6 0 1.260209 -1.292911 -0.462391 4 6 0 0.683091 -2.022377 0.540030 5 1 0 -0.677209 -1.951891 2.236344 6 1 0 0.722088 -3.108630 0.545896 7 1 0 1.704786 -1.778766 -1.331900 8 1 0 -1.022030 0.516975 2.086461 9 16 0 -1.601014 -0.044580 -0.454794 10 8 0 -0.719469 -0.821872 -1.298451 11 8 0 -2.099751 1.284904 -0.585988 12 6 0 1.458488 0.168113 -0.343937 13 6 0 2.326542 0.808308 -1.141862 14 1 0 2.511787 1.872103 -1.091928 15 1 0 2.906987 0.313219 -1.907204 16 6 0 0.650396 0.849681 0.701275 17 6 0 0.822279 2.132241 1.052639 18 1 0 0.229031 2.627518 1.807734 19 1 0 1.562147 2.780289 0.605505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115633 1.0872298 0.9206050 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 348.6923927172 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000121 0.000389 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964527893439E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0003 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 0.000006454 0.000003450 -0.000008176 2 6 0.010916204 0.000197395 0.016059595 3 6 0.003905701 -0.001778165 0.002040118 4 6 -0.000008876 0.000000551 0.000016207 5 1 -0.000003334 0.000002450 0.000004987 6 1 -0.000003409 -0.000005024 -0.000000289 7 1 0.000002589 -0.000001303 0.000001899 8 1 -0.000000095 -0.000005690 0.000000963 9 16 -0.010913769 -0.000208684 -0.016073241 10 8 -0.003899533 0.001784617 -0.002050596 11 8 0.000003757 0.000013206 0.000006322 12 6 0.000003205 -0.000007714 -0.000003165 13 6 0.000005691 0.000001688 -0.000003309 14 1 0.000001320 0.000001751 0.000001883 15 1 -0.000003646 0.000001030 -0.000002657 16 6 -0.000012781 0.000010305 0.000014955 17 6 0.000005420 -0.000008323 -0.000006442 18 1 -0.000002997 -0.000000209 -0.000001131 19 1 -0.000001901 -0.000001332 0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.016073241 RMS 0.003745857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017692380 RMS 0.001883096 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -3.26D-08 DEPred=-2.02D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.56D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00642 0.01549 0.01842 0.01924 Eigenvalues --- 0.02021 0.02298 0.02716 0.02733 0.02953 Eigenvalues --- 0.02963 0.03382 0.03478 0.03871 0.04341 Eigenvalues --- 0.07929 0.08412 0.11216 0.11620 0.13981 Eigenvalues --- 0.14967 0.15776 0.16007 0.16011 0.16037 Eigenvalues --- 0.16072 0.16726 0.19000 0.22157 0.24905 Eigenvalues --- 0.25599 0.31730 0.32540 0.33091 0.34332 Eigenvalues --- 0.35399 0.35803 0.35902 0.35956 0.36028 Eigenvalues --- 0.36099 0.38312 0.42516 0.44255 0.59069 Eigenvalues --- 0.59693 0.64694 0.75761 0.874251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.17741369D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15013 0.04393 -0.40100 0.18840 0.01854 Iteration 1 RMS(Cart)= 0.00015951 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60131 -0.00001 0.00000 -0.00001 -0.00001 2.60130 R2 2.70430 0.00028 -0.00001 0.00000 -0.00002 2.70429 R3 2.05926 0.00001 0.00002 0.00000 0.00002 2.05928 R4 2.07015 0.00000 -0.00002 0.00000 -0.00002 2.07013 R5 4.19519 0.01769 0.00000 0.00000 0.00000 4.19519 R6 2.80733 0.00003 0.00000 -0.00003 -0.00003 2.80730 R7 2.58419 0.00029 0.00003 0.00001 0.00004 2.58423 R8 2.06123 0.00000 -0.00002 0.00001 -0.00001 2.06122 R9 4.15740 0.00605 0.00000 0.00000 0.00000 4.15740 R10 2.79522 0.00020 0.00000 -0.00001 -0.00001 2.79521 R11 2.05407 0.00001 0.00002 0.00000 0.00002 2.05410 R12 2.73395 -0.00047 -0.00001 0.00001 0.00000 2.73395 R13 2.69475 0.00001 -0.00002 0.00002 0.00000 2.69475 R14 2.53537 0.00001 0.00000 0.00001 0.00001 2.53538 R15 2.80929 0.00038 0.00000 0.00002 0.00002 2.80931 R16 2.04271 0.00000 0.00000 0.00000 0.00001 2.04272 R17 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R18 2.53390 -0.00001 0.00001 -0.00002 -0.00002 2.53388 R19 2.04179 0.00000 -0.00001 0.00000 0.00000 2.04179 R20 2.04169 0.00000 0.00000 -0.00001 -0.00001 2.04168 A1 2.08728 0.00003 0.00000 0.00000 0.00001 2.08729 A2 2.11554 0.00002 -0.00003 -0.00001 -0.00004 2.11550 A3 2.07160 -0.00004 0.00003 0.00000 0.00004 2.07163 A4 2.10157 0.00007 -0.00002 -0.00001 -0.00003 2.10154 A5 1.71318 -0.00046 -0.00003 0.00001 -0.00002 1.71316 A6 2.08587 -0.00006 -0.00001 0.00000 -0.00002 2.08586 A7 1.77369 0.00045 0.00001 0.00000 0.00001 1.77369 A8 2.02206 0.00011 0.00003 0.00000 0.00003 2.02210 A9 1.58136 -0.00029 0.00004 0.00000 0.00004 1.58141 A10 2.11619 0.00018 -0.00002 0.00000 -0.00002 2.11617 A11 1.58382 0.00092 -0.00006 0.00001 -0.00005 1.58377 A12 2.12323 -0.00047 0.00000 0.00001 0.00001 2.12324 A13 1.73067 -0.00122 0.00002 0.00003 0.00005 1.73072 A14 2.03663 0.00024 0.00001 0.00000 0.00001 2.03664 A15 1.51033 0.00066 0.00007 -0.00003 0.00004 1.51037 A16 2.07816 0.00030 0.00000 0.00000 -0.00001 2.07815 A17 2.07615 -0.00007 0.00002 0.00000 0.00002 2.07616 A18 2.11987 -0.00020 -0.00002 0.00001 -0.00001 2.11986 A19 1.72434 -0.00245 0.00004 -0.00001 0.00003 1.72437 A20 1.82680 0.00094 -0.00005 -0.00006 -0.00011 1.82669 A21 2.29211 0.00057 0.00010 -0.00003 0.00006 2.29217 A22 2.02833 0.00138 -0.00005 0.00000 -0.00004 2.02828 A23 2.10646 -0.00008 0.00002 0.00001 0.00003 2.10650 A24 2.02226 0.00017 -0.00001 -0.00001 -0.00002 2.02225 A25 2.15445 -0.00010 -0.00001 0.00000 -0.00002 2.15443 A26 2.15675 0.00000 -0.00001 0.00000 -0.00001 2.15674 A27 2.15330 0.00000 0.00000 0.00000 0.00000 2.15330 A28 1.97310 0.00000 0.00000 0.00001 0.00001 1.97311 A29 2.01568 0.00011 0.00000 0.00000 0.00000 2.01568 A30 2.11020 -0.00006 0.00002 0.00001 0.00003 2.11023 A31 2.15686 -0.00005 -0.00002 -0.00001 -0.00003 2.15683 A32 2.15460 0.00000 0.00000 -0.00002 -0.00002 2.15458 A33 2.15683 0.00000 0.00000 0.00001 0.00001 2.15684 A34 1.97173 0.00000 0.00000 0.00001 0.00001 1.97174 D1 3.09100 -0.00009 -0.00002 0.00001 -0.00001 3.09099 D2 1.19429 -0.00036 -0.00001 0.00000 0.00000 1.19429 D3 -0.47005 0.00026 -0.00003 -0.00001 -0.00004 -0.47009 D4 0.09312 -0.00017 -0.00003 0.00001 -0.00002 0.09310 D5 -1.80359 -0.00044 -0.00001 0.00000 -0.00001 -1.80360 D6 2.81525 0.00018 -0.00004 -0.00001 -0.00005 2.81520 D7 0.02995 -0.00018 0.00000 -0.00002 -0.00002 0.02994 D8 -2.96996 -0.00044 0.00002 -0.00001 0.00001 -2.96995 D9 3.03146 -0.00009 -0.00001 -0.00001 -0.00002 3.03144 D10 0.03155 -0.00035 0.00002 -0.00001 0.00001 0.03155 D11 -0.91342 -0.00010 0.00009 0.00002 0.00011 -0.91331 D12 2.97882 0.00012 -0.00001 0.00009 0.00008 2.97890 D13 -3.06846 -0.00016 0.00012 0.00002 0.00015 -3.06832 D14 0.82377 0.00006 0.00002 0.00010 0.00012 0.82389 D15 1.18003 -0.00025 0.00008 0.00002 0.00010 1.18013 D16 -1.21092 -0.00003 -0.00002 0.00009 0.00007 -1.21085 D17 0.49938 -0.00033 0.00008 0.00007 0.00015 0.49953 D18 -2.61125 -0.00021 0.00008 0.00006 0.00014 -2.61111 D19 -3.04318 0.00000 0.00006 0.00005 0.00011 -3.04307 D20 0.12937 0.00012 0.00006 0.00004 0.00010 0.12947 D21 -1.24128 0.00037 0.00010 0.00005 0.00015 -1.24113 D22 1.93127 0.00050 0.00009 0.00005 0.00014 1.93141 D23 -2.90453 -0.00043 -0.00004 -0.00002 -0.00006 -2.90459 D24 0.09170 -0.00014 -0.00006 -0.00003 -0.00009 0.09162 D25 -1.13836 -0.00127 -0.00006 0.00001 -0.00004 -1.13841 D26 1.85787 -0.00099 -0.00008 0.00001 -0.00007 1.85780 D27 0.36943 0.00008 -0.00001 -0.00002 -0.00003 0.36940 D28 -2.91752 0.00037 -0.00003 -0.00003 -0.00006 -2.91758 D29 1.10392 -0.00023 0.00014 0.00002 0.00016 1.10407 D30 -3.05270 -0.00001 0.00011 0.00002 0.00013 -3.05257 D31 -1.01957 0.00031 0.00014 0.00001 0.00015 -1.01942 D32 2.82529 -0.00031 0.00007 0.00015 0.00022 2.82552 D33 -0.31120 -0.00014 0.00006 0.00008 0.00015 -0.31105 D34 -0.18967 0.00018 0.00010 0.00015 0.00026 -0.18942 D35 2.95702 0.00035 0.00009 0.00008 0.00018 2.95720 D36 -1.90909 0.00121 0.00004 0.00014 0.00018 -1.90891 D37 1.23761 0.00139 0.00004 0.00007 0.00010 1.23771 D38 -0.10525 0.00030 -0.00013 -0.00002 -0.00016 -0.10541 D39 1.96314 -0.00060 -0.00011 -0.00014 -0.00025 1.96288 D40 -3.13554 0.00009 0.00007 -0.00006 0.00001 -3.13553 D41 0.01530 0.00010 0.00004 0.00006 0.00010 0.01540 D42 0.00055 -0.00009 0.00008 0.00001 0.00010 0.00065 D43 -3.13179 -0.00009 0.00005 0.00014 0.00019 -3.13161 D44 -0.11447 0.00030 -0.00009 -0.00010 -0.00019 -0.11466 D45 2.99524 0.00018 -0.00009 -0.00009 -0.00018 2.99505 D46 3.03238 0.00048 -0.00010 -0.00017 -0.00028 3.03211 D47 -0.14110 0.00036 -0.00010 -0.00016 -0.00026 -0.14136 D48 -0.04140 -0.00007 -0.00002 -0.00005 -0.00007 -0.04147 D49 3.10911 -0.00006 -0.00001 -0.00003 -0.00004 3.10907 D50 3.13374 0.00006 -0.00002 -0.00006 -0.00008 3.13366 D51 0.00106 0.00006 -0.00002 -0.00004 -0.00005 0.00101 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.304480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4311 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 2.22 -DE/DX = 0.0177 ! ! R6 R(2,16) 1.4856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3675 -DE/DX = 0.0003 ! ! R8 R(3,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2 -DE/DX = 0.006 ! ! R10 R(3,12) 1.4792 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.087 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4467 -DE/DX = -0.0005 ! ! R13 R(9,11) 1.426 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3417 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4866 -DE/DX = 0.0004 ! ! R16 R(13,14) 1.081 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3409 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0805 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.5924 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.2118 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.6939 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4109 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 98.1579 -DE/DX = -0.0005 ! ! A6 A(1,2,16) 119.5118 -DE/DX = -0.0001 ! ! A7 A(8,2,9) 101.6248 -DE/DX = 0.0005 ! ! A8 A(8,2,16) 115.8556 -DE/DX = 0.0001 ! ! A9 A(9,2,16) 90.6055 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 121.2487 -DE/DX = 0.0002 ! ! A11 A(4,3,10) 90.7462 -DE/DX = 0.0009 ! ! A12 A(4,3,12) 121.652 -DE/DX = -0.0005 ! ! A13 A(7,3,10) 99.1602 -DE/DX = -0.0012 ! ! A14 A(7,3,12) 116.6903 -DE/DX = 0.0002 ! ! A15 A(10,3,12) 86.5357 -DE/DX = 0.0007 ! ! A16 A(1,4,3) 119.0698 -DE/DX = 0.0003 ! ! A17 A(1,4,6) 118.9545 -DE/DX = -0.0001 ! ! A18 A(3,4,6) 121.4596 -DE/DX = -0.0002 ! ! A19 A(2,9,10) 98.7972 -DE/DX = -0.0025 ! ! A20 A(2,9,11) 104.6682 -DE/DX = 0.0009 ! ! A21 A(10,9,11) 131.3279 -DE/DX = 0.0006 ! ! A22 A(3,10,9) 116.2146 -DE/DX = 0.0014 ! ! A23 A(3,12,13) 120.6915 -DE/DX = -0.0001 ! ! A24 A(3,12,16) 115.8672 -DE/DX = 0.0002 ! ! A25 A(13,12,16) 123.4407 -DE/DX = -0.0001 ! ! A26 A(12,13,14) 123.5727 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.3752 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0503 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.4897 -DE/DX = 0.0001 ! ! A30 A(2,16,17) 120.9058 -DE/DX = -0.0001 ! ! A31 A(12,16,17) 123.579 -DE/DX = -0.0001 ! ! A32 A(16,17,18) 123.4493 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.5773 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9717 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 177.1015 -DE/DX = -0.0001 ! ! D2 D(4,1,2,9) 68.428 -DE/DX = -0.0004 ! ! D3 D(4,1,2,16) -26.9319 -DE/DX = 0.0003 ! ! D4 D(5,1,2,8) 5.3352 -DE/DX = -0.0002 ! ! D5 D(5,1,2,9) -103.3383 -DE/DX = -0.0004 ! ! D6 D(5,1,2,16) 161.3018 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 1.7163 -DE/DX = -0.0002 ! ! D8 D(2,1,4,6) -170.1661 -DE/DX = -0.0004 ! ! D9 D(5,1,4,3) 173.6899 -DE/DX = -0.0001 ! ! D10 D(5,1,4,6) 1.8076 -DE/DX = -0.0004 ! ! D11 D(1,2,9,10) -52.3351 -DE/DX = -0.0001 ! ! D12 D(1,2,9,11) 170.6736 -DE/DX = 0.0001 ! ! D13 D(8,2,9,10) -175.81 -DE/DX = -0.0002 ! ! D14 D(8,2,9,11) 47.1988 -DE/DX = 0.0001 ! ! D15 D(16,2,9,10) 67.6107 -DE/DX = -0.0003 ! ! D16 D(16,2,9,11) -69.3805 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 28.6122 -DE/DX = -0.0003 ! ! D18 D(1,2,16,17) -149.6138 -DE/DX = -0.0002 ! ! D19 D(8,2,16,12) -174.3614 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 7.4126 -DE/DX = 0.0001 ! ! D21 D(9,2,16,12) -71.1202 -DE/DX = 0.0004 ! ! D22 D(9,2,16,17) 110.6537 -DE/DX = 0.0005 ! ! D23 D(7,3,4,1) -166.4173 -DE/DX = -0.0004 ! ! D24 D(7,3,4,6) 5.2542 -DE/DX = -0.0001 ! ! D25 D(10,3,4,1) -65.2235 -DE/DX = -0.0013 ! ! D26 D(10,3,4,6) 106.4481 -DE/DX = -0.001 ! ! D27 D(12,3,4,1) 21.1667 -DE/DX = 0.0001 ! ! D28 D(12,3,4,6) -167.1618 -DE/DX = 0.0004 ! ! D29 D(4,3,10,9) 63.2498 -DE/DX = -0.0002 ! ! D30 D(7,3,10,9) -174.9069 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -58.4168 -DE/DX = 0.0003 ! ! D32 D(4,3,12,13) 161.8773 -DE/DX = -0.0003 ! ! D33 D(4,3,12,16) -17.8302 -DE/DX = -0.0001 ! ! D34 D(7,3,12,13) -10.8675 -DE/DX = 0.0002 ! ! D35 D(7,3,12,16) 169.425 -DE/DX = 0.0004 ! ! D36 D(10,3,12,13) -109.3828 -DE/DX = 0.0012 ! ! D37 D(10,3,12,16) 70.9097 -DE/DX = 0.0014 ! ! D38 D(2,9,10,3) -6.0305 -DE/DX = 0.0003 ! ! D39 D(11,9,10,3) 112.4795 -DE/DX = -0.0006 ! ! D40 D(3,12,13,14) -179.6532 -DE/DX = 0.0001 ! ! D41 D(3,12,13,15) 0.8767 -DE/DX = 0.0001 ! ! D42 D(16,12,13,14) 0.0315 -DE/DX = -0.0001 ! ! D43 D(16,12,13,15) -179.4386 -DE/DX = -0.0001 ! ! D44 D(3,12,16,2) -6.5587 -DE/DX = 0.0003 ! ! D45 D(3,12,16,17) 171.6144 -DE/DX = 0.0002 ! ! D46 D(13,12,16,2) 173.7427 -DE/DX = 0.0005 ! ! D47 D(13,12,16,17) -8.0843 -DE/DX = 0.0004 ! ! D48 D(2,16,17,18) -2.3718 -DE/DX = -0.0001 ! ! D49 D(2,16,17,19) 178.1387 -DE/DX = -0.0001 ! ! D50 D(12,16,17,18) 179.5503 -DE/DX = 0.0001 ! ! D51 D(12,16,17,19) 0.0608 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395489 -0.992466 1.724752 2 6 0 -0.257344 0.332750 1.378896 3 6 0 0.929094 -1.625892 -0.189375 4 6 0 0.201246 -2.002597 0.905323 5 1 0 -1.058879 -1.298906 2.533135 6 1 0 -0.045511 -3.044723 1.091294 7 1 0 1.213408 -2.348138 -0.955714 8 1 0 -0.747966 1.114059 1.969580 9 16 0 -1.504552 0.310719 -0.457511 10 8 0 -0.874428 -0.798656 -1.139634 11 8 0 -1.640194 1.683618 -0.818379 12 6 0 1.505439 -0.268876 -0.308832 13 6 0 2.494718 -0.019288 -1.180087 14 1 0 2.953077 0.952075 -1.301876 15 1 0 2.909795 -0.768601 -1.838887 16 6 0 0.925150 0.763640 0.589606 17 6 0 1.433947 1.996429 0.728602 18 1 0 1.006360 2.747573 1.376956 19 1 0 2.308617 2.345098 0.198809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376552 0.000000 3 C 2.412391 2.775497 0.000000 4 C 1.431056 2.426607 1.367492 0.000000 5 H 1.089714 2.153376 3.386889 2.175515 0.000000 6 H 2.176124 3.396309 2.145473 1.086969 2.480664 7 H 3.407535 3.847164 1.090756 2.146469 4.293744 8 H 2.149797 1.095474 3.870523 3.427418 2.497332 9 S 2.773190 2.220000 3.121697 3.180958 3.425417 10 O 2.910610 2.829110 2.200000 2.605455 3.711267 11 O 3.895925 2.926625 4.236714 4.466568 4.523939 12 C 2.876208 2.513519 1.479167 2.486138 3.964021 13 C 4.211705 3.774409 2.452318 3.680009 5.296555 14 H 4.914733 4.228108 3.461225 4.601564 5.989158 15 H 4.865649 4.647350 2.716434 4.048416 5.928421 16 C 2.473166 1.485576 2.513303 2.876766 3.459447 17 C 3.643163 2.459913 3.770778 4.188435 4.508853 18 H 4.009243 2.725495 4.646134 4.840946 4.687852 19 H 4.558510 3.467896 4.221673 4.882891 5.483418 6 7 8 9 10 6 H 0.000000 7 H 2.502069 0.000000 8 H 4.308167 4.938739 0.000000 9 S 3.973234 3.834714 2.666186 0.000000 10 O 3.272455 2.606487 3.652627 1.446742 0.000000 11 O 5.342947 4.941352 2.982144 1.426000 2.617497 12 C 3.474353 2.197060 3.490201 3.068889 2.575784 13 C 4.556885 2.667517 4.660459 4.077399 3.458351 14 H 5.540143 3.746690 4.942305 4.582002 4.212027 15 H 4.743472 2.480456 5.606072 4.749694 3.848402 16 C 3.962008 3.486298 2.196916 2.684221 2.944405 17 C 5.266266 4.664850 2.660704 3.589325 4.078161 18 H 5.893957 5.608074 2.469257 3.950722 4.737756 19 H 5.948833 4.955691 3.740827 4.371465 4.669731 11 12 13 14 15 11 O 0.000000 12 C 3.737229 0.000000 13 C 4.486448 1.341660 0.000000 14 H 4.676223 2.138343 1.080958 0.000000 15 H 5.268511 2.136120 1.080637 1.803047 0.000000 16 C 3.067535 1.486612 2.491652 2.779514 3.490581 17 C 3.455624 2.492586 2.971774 2.742494 4.051607 18 H 3.599409 3.491407 4.050826 3.766917 5.131100 19 H 4.131020 2.781304 2.743411 2.146601 3.769448 16 17 18 19 16 C 0.000000 17 C 1.340881 0.000000 18 H 2.136002 1.080468 0.000000 19 H 2.137220 1.080416 1.801635 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 -0.136938 -1.353364 1.503303 2 6 0 -0.358666 0.000009 1.384494 3 6 0 1.260209 -1.292911 -0.462391 4 6 0 0.683091 -2.022377 0.540030 5 1 0 -0.677209 -1.951891 2.236344 6 1 0 0.722088 -3.108630 0.545896 7 1 0 1.704786 -1.778766 -1.331900 8 1 0 -1.022030 0.516975 2.086461 9 16 0 -1.601014 -0.044580 -0.454794 10 8 0 -0.719469 -0.821872 -1.298451 11 8 0 -2.099751 1.284904 -0.585988 12 6 0 1.458488 0.168113 -0.343937 13 6 0 2.326542 0.808308 -1.141862 14 1 0 2.511787 1.872103 -1.091928 15 1 0 2.906987 0.313219 -1.907204 16 6 0 0.650396 0.849681 0.701275 17 6 0 0.822279 2.132241 1.052639 18 1 0 0.229031 2.627518 1.807734 19 1 0 1.562147 2.780289 0.605505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115633 1.0872298 0.9206050 ********************************************************************** 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 -- -1.16993 -1.10483 -1.07544 -1.01744 -0.99419 Alpha occ. eigenvalues -- -0.90492 -0.84852 -0.77316 -0.73852 -0.71857 Alpha occ. eigenvalues -- -0.63534 -0.60928 -0.60130 -0.57825 -0.53764 Alpha occ. eigenvalues -- -0.53729 -0.52992 -0.52105 -0.51198 -0.49241 Alpha occ. eigenvalues -- -0.46902 -0.45576 -0.43720 -0.42986 -0.42584 Alpha occ. eigenvalues -- -0.40438 -0.38143 -0.34567 -0.31092 Alpha virt. eigenvalues -- -0.03965 -0.00493 0.02486 0.03301 0.04178 Alpha virt. eigenvalues -- 0.08490 0.10723 0.13223 0.13557 0.14938 Alpha virt. eigenvalues -- 0.16055 0.17372 0.18686 0.19339 0.20393 Alpha virt. eigenvalues -- 0.20811 0.21092 0.21404 0.21623 0.22094 Alpha virt. eigenvalues -- 0.22348 0.22459 0.23541 0.29178 0.30042 Alpha virt. eigenvalues -- 0.30651 0.31229 0.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.970631 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837952 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830085 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.809781 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.630554 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630075 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.991859 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.326853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839996 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842012 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.948338 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.345327 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838748 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839276 Mulliken charges: 1 1 C -0.038668 2 C -0.302456 3 C 0.029369 4 C -0.265868 5 H 0.140876 6 H 0.162048 7 H 0.147604 8 H 0.169915 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008141 13 C -0.326853 14 H 0.160004 15 H 0.157988 16 C 0.051662 17 C -0.345327 18 H 0.161252 19 H 0.160724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102209 2 C -0.132541 3 C 0.176972 4 C -0.103820 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008141 13 C -0.008861 16 C 0.051662 17 C -0.023352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9992 Y= -1.0381 Z= 2.1447 Tot= 2.5837 N-N= 3.486923927172D+02 E-N=-6.257118460369D+02 KE=-3.453357956617D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.3954886922,-0.9924655029 ,1.724751792|C,-0.2573438371,0.3327499285,1.3788955047|C,0.929093842,- 1.6258918257,-0.1893754561|C,0.2012459053,-2.0025971834,0.905323112|H, -1.0588792832,-1.2989064527,2.533134767|H,-0.0455111281,-3.0447234741, 1.0912943585|H,1.2134075184,-2.3481382478,-0.9557140392|H,-0.747966172 9,1.114059459,1.9695799522|S,-1.5045519619,0.3107191557,-0.4575105647| O,-0.8744275624,-0.7986560578,-1.1396337713|O,-1.6401937944,1.68361843 41,-0.8183785273|C,1.5054389502,-0.2688760004,-0.3088317277|C,2.494717 7898,-0.0192876169,-1.1800867358|H,2.9530768956,0.9520745613,-1.301876 013|H,2.9097946475,-0.7686008359,-1.8388870913|C,0.9251503879,0.763640 12,0.5896061512|C,1.4339465409,1.9964289083,0.7286017805|H,1.006360397 2,2.7475727594,1.3769563363|H,2.3086166674,2.3450975813,0.1988087121|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0096453|RMSD=5.575e-009|RMSF=3 .746e-003|Dipole=0.2892342,-0.35145,0.9089233|PG=C01 [X(C8H8O2S1)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:15:47 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3954886922,-0.9924655029,1.724751792 C,0,-0.2573438371,0.3327499285,1.3788955047 C,0,0.929093842,-1.6258918257,-0.1893754561 C,0,0.2012459053,-2.0025971834,0.905323112 H,0,-1.0588792832,-1.2989064527,2.533134767 H,0,-0.0455111281,-3.0447234741,1.0912943585 H,0,1.2134075184,-2.3481382478,-0.9557140392 H,0,-0.7479661729,1.114059459,1.9695799522 S,0,-1.5045519619,0.3107191557,-0.4575105647 O,0,-0.8744275624,-0.7986560578,-1.1396337713 O,0,-1.6401937944,1.6836184341,-0.8183785273 C,0,1.5054389502,-0.2688760004,-0.3088317277 C,0,2.4947177898,-0.0192876169,-1.1800867358 H,0,2.9530768956,0.9520745613,-1.301876013 H,0,2.9097946475,-0.7686008359,-1.8388870913 C,0,0.9251503879,0.76364012,0.5896061512 C,0,1.4339465409,1.9964289083,0.7286017805 H,0,1.0063603972,2.7475727594,1.3769563363 H,0,2.3086166674,2.3450975813,0.1988087121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4311 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.22 frozen, calculate D2E/DX2 analyt! ! R6 R(2,16) 1.4856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(3,12) 1.4792 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.087 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4467 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.426 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3417 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4866 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3409 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0805 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.5924 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.2118 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6939 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4109 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 98.1579 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.5118 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 101.6248 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 115.8556 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 90.6055 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2487 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 90.7462 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.652 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 99.1602 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 116.6903 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 86.5357 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.0698 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.9545 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4596 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 98.7972 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 104.6682 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 131.3279 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 116.2146 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.6915 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 115.8672 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 123.4407 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.5727 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.3752 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.0503 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.4897 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 120.9058 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.579 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.4493 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.5773 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9717 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 177.1015 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 68.428 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.9319 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 5.3352 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -103.3383 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 161.3018 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.7163 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.1661 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 173.6899 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.8076 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -52.3351 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 170.6736 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -175.81 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) 47.1988 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 67.6107 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -69.3805 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 28.6122 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -149.6138 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -174.3614 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 7.4126 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -71.1202 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 110.6537 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -166.4173 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 5.2542 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -65.2235 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 106.4481 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 21.1667 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -167.1618 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 63.2498 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) -174.9069 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -58.4168 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 161.8773 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -17.8302 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -10.8675 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 169.425 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -109.3828 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 70.9097 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) -6.0305 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) 112.4795 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) -179.6532 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) 0.8767 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) 0.0315 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) -179.4386 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) -6.5587 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) 171.6144 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) 173.7427 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) -8.0843 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) -2.3718 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) 178.1387 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) 179.5503 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) 0.0608 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 -0.395489 -0.992466 1.724752 2 6 0 -0.257344 0.332750 1.378896 3 6 0 0.929094 -1.625892 -0.189375 4 6 0 0.201246 -2.002597 0.905323 5 1 0 -1.058879 -1.298906 2.533135 6 1 0 -0.045511 -3.044723 1.091294 7 1 0 1.213408 -2.348138 -0.955714 8 1 0 -0.747966 1.114059 1.969580 9 16 0 -1.504552 0.310719 -0.457511 10 8 0 -0.874428 -0.798656 -1.139634 11 8 0 -1.640194 1.683618 -0.818379 12 6 0 1.505439 -0.268876 -0.308832 13 6 0 2.494718 -0.019288 -1.180087 14 1 0 2.953077 0.952075 -1.301876 15 1 0 2.909795 -0.768601 -1.838887 16 6 0 0.925150 0.763640 0.589606 17 6 0 1.433947 1.996429 0.728602 18 1 0 1.006360 2.747573 1.376956 19 1 0 2.308617 2.345098 0.198809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376552 0.000000 3 C 2.412391 2.775497 0.000000 4 C 1.431056 2.426607 1.367492 0.000000 5 H 1.089714 2.153376 3.386889 2.175515 0.000000 6 H 2.176124 3.396309 2.145473 1.086969 2.480664 7 H 3.407535 3.847164 1.090756 2.146469 4.293744 8 H 2.149797 1.095474 3.870523 3.427418 2.497332 9 S 2.773190 2.220000 3.121697 3.180958 3.425417 10 O 2.910610 2.829110 2.200000 2.605455 3.711267 11 O 3.895925 2.926625 4.236714 4.466568 4.523939 12 C 2.876208 2.513519 1.479167 2.486138 3.964021 13 C 4.211705 3.774409 2.452318 3.680009 5.296555 14 H 4.914733 4.228108 3.461225 4.601564 5.989158 15 H 4.865649 4.647350 2.716434 4.048416 5.928421 16 C 2.473166 1.485576 2.513303 2.876766 3.459447 17 C 3.643163 2.459913 3.770778 4.188435 4.508853 18 H 4.009243 2.725495 4.646134 4.840946 4.687852 19 H 4.558510 3.467896 4.221673 4.882891 5.483418 6 7 8 9 10 6 H 0.000000 7 H 2.502069 0.000000 8 H 4.308167 4.938739 0.000000 9 S 3.973234 3.834714 2.666186 0.000000 10 O 3.272455 2.606487 3.652627 1.446742 0.000000 11 O 5.342947 4.941352 2.982144 1.426000 2.617497 12 C 3.474353 2.197060 3.490201 3.068889 2.575784 13 C 4.556885 2.667517 4.660459 4.077399 3.458351 14 H 5.540143 3.746690 4.942305 4.582002 4.212027 15 H 4.743472 2.480456 5.606072 4.749694 3.848402 16 C 3.962008 3.486298 2.196916 2.684221 2.944405 17 C 5.266266 4.664850 2.660704 3.589325 4.078161 18 H 5.893957 5.608074 2.469257 3.950722 4.737756 19 H 5.948833 4.955691 3.740827 4.371465 4.669731 11 12 13 14 15 11 O 0.000000 12 C 3.737229 0.000000 13 C 4.486448 1.341660 0.000000 14 H 4.676223 2.138343 1.080958 0.000000 15 H 5.268511 2.136120 1.080637 1.803047 0.000000 16 C 3.067535 1.486612 2.491652 2.779514 3.490581 17 C 3.455624 2.492586 2.971774 2.742494 4.051607 18 H 3.599409 3.491407 4.050826 3.766917 5.131100 19 H 4.131020 2.781304 2.743411 2.146601 3.769448 16 17 18 19 16 C 0.000000 17 C 1.340881 0.000000 18 H 2.136002 1.080468 0.000000 19 H 2.137220 1.080416 1.801635 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 -0.136938 -1.353364 1.503303 2 6 0 -0.358666 0.000009 1.384494 3 6 0 1.260209 -1.292911 -0.462391 4 6 0 0.683091 -2.022377 0.540030 5 1 0 -0.677209 -1.951891 2.236344 6 1 0 0.722088 -3.108630 0.545896 7 1 0 1.704786 -1.778766 -1.331900 8 1 0 -1.022030 0.516975 2.086461 9 16 0 -1.601014 -0.044580 -0.454794 10 8 0 -0.719469 -0.821872 -1.298451 11 8 0 -2.099751 1.284904 -0.585988 12 6 0 1.458488 0.168113 -0.343937 13 6 0 2.326542 0.808308 -1.141862 14 1 0 2.511787 1.872103 -1.091928 15 1 0 2.906987 0.313219 -1.907204 16 6 0 0.650396 0.849681 0.701275 17 6 0 0.822279 2.132241 1.052639 18 1 0 0.229031 2.627518 1.807734 19 1 0 1.562147 2.780289 0.605505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115633 1.0872298 0.9206050 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 348.6923927172 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964527893666E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0003 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=2.88D-01 Max=4.22D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.72D-02 Max=9.71D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.42D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.80D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.87D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.80D-04 Max=3.92D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.68D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.90D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.21D-05 Max=9.88D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.91D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.54D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.91D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.85D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.16D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 103.52 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 -- -1.16993 -1.10483 -1.07544 -1.01744 -0.99419 Alpha occ. eigenvalues -- -0.90492 -0.84852 -0.77316 -0.73852 -0.71857 Alpha occ. eigenvalues -- -0.63534 -0.60928 -0.60130 -0.57825 -0.53764 Alpha occ. eigenvalues -- -0.53729 -0.52992 -0.52105 -0.51198 -0.49241 Alpha occ. eigenvalues -- -0.46902 -0.45576 -0.43720 -0.42986 -0.42584 Alpha occ. eigenvalues -- -0.40438 -0.38143 -0.34567 -0.31092 Alpha virt. eigenvalues -- -0.03965 -0.00493 0.02486 0.03301 0.04178 Alpha virt. eigenvalues -- 0.08490 0.10723 0.13223 0.13557 0.14938 Alpha virt. eigenvalues -- 0.16055 0.17372 0.18686 0.19339 0.20393 Alpha virt. eigenvalues -- 0.20811 0.21092 0.21404 0.21623 0.22094 Alpha virt. eigenvalues -- 0.22348 0.22459 0.23541 0.29178 0.30042 Alpha virt. eigenvalues -- 0.30651 0.31229 0.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.970632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837952 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830085 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.809781 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.630554 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630075 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.991859 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.326853 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839996 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842012 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.948338 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.345327 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838748 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839276 Mulliken charges: 1 1 C -0.038668 2 C -0.302456 3 C 0.029368 4 C -0.265868 5 H 0.140876 6 H 0.162048 7 H 0.147604 8 H 0.169915 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008141 13 C -0.326853 14 H 0.160004 15 H 0.157988 16 C 0.051662 17 C -0.345327 18 H 0.161252 19 H 0.160724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102209 2 C -0.132541 3 C 0.176972 4 C -0.103820 9 S 1.190219 10 O -0.630554 11 O -0.630075 12 C 0.008141 13 C -0.008861 16 C 0.051662 17 C -0.023352 APT charges: 1 1 C 0.185237 2 C -0.498792 3 C 0.122976 4 C -0.582168 5 H 0.163294 6 H 0.206576 7 H 0.157412 8 H 0.189683 9 S 1.178521 10 O -0.475328 11 O -0.671520 12 C -0.010479 13 C -0.392562 14 H 0.163303 15 H 0.218121 16 C 0.088152 17 C -0.415110 18 H 0.213640 19 H 0.159053 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348531 2 C -0.309110 3 C 0.280388 4 C -0.375592 9 S 1.178521 10 O -0.475328 11 O -0.671520 12 C -0.010479 13 C -0.011138 16 C 0.088152 17 C -0.042418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9992 Y= -1.0381 Z= 2.1447 Tot= 2.5837 N-N= 3.486923927172D+02 E-N=-6.257118459951D+02 KE=-3.453357957161D+01 Exact polarizability: 98.487 -13.530 126.615 -28.589 2.031 85.469 Approx polarizability: 71.276 -19.387 116.763 -25.521 2.050 69.998 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 --- -193.2888 -43.1930 -42.3559 -9.9500 -0.0098 -0.0021 Low frequencies --- 0.0089 47.5961 91.8242 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8857476 20.0754748 40.9103752 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 -- -193.2784 46.5208 91.4645 Red. masses -- 6.1547 4.1341 7.0123 Frc consts -- 0.1355 0.0053 0.0346 IR Inten -- 14.9773 0.4236 2.3757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.00 -0.02 0.08 -0.11 -0.01 2 6 0.17 -0.03 0.18 0.04 0.00 -0.01 0.03 -0.11 0.06 3 6 0.36 -0.08 0.22 -0.03 -0.01 -0.06 0.02 0.01 -0.05 4 6 0.07 -0.03 0.00 -0.03 -0.01 -0.07 0.07 -0.05 -0.06 5 1 -0.16 -0.07 -0.15 0.07 0.01 0.01 0.14 -0.15 0.00 6 1 -0.08 -0.04 -0.02 -0.08 -0.02 -0.10 0.09 -0.05 -0.11 7 1 0.57 -0.09 0.33 -0.08 0.01 -0.10 0.01 0.06 -0.08 8 1 0.10 0.00 0.09 0.08 0.00 0.02 0.05 -0.17 0.12 9 16 -0.07 0.04 -0.08 -0.03 0.00 0.04 -0.01 0.06 0.07 10 8 -0.27 0.05 -0.16 0.00 0.09 -0.02 -0.16 -0.16 0.10 11 8 -0.09 0.03 0.03 -0.14 -0.03 0.13 0.38 0.19 -0.10 12 6 0.08 -0.04 0.05 0.08 -0.03 0.02 -0.03 0.01 0.00 13 6 -0.03 0.01 -0.03 0.28 -0.09 0.19 -0.01 0.05 0.06 14 1 -0.19 0.05 -0.15 0.40 -0.11 0.27 -0.03 0.05 0.11 15 1 0.02 0.02 0.01 0.35 -0.12 0.26 0.03 0.09 0.07 16 6 0.05 -0.03 0.02 0.00 0.01 -0.07 -0.09 -0.03 -0.01 17 6 -0.01 0.00 -0.05 -0.13 0.07 -0.21 -0.30 0.03 -0.14 18 1 -0.02 0.01 -0.06 -0.20 0.09 -0.28 -0.36 0.01 -0.18 19 1 -0.06 0.02 -0.11 -0.19 0.09 -0.27 -0.42 0.12 -0.23 4 5 6 A A A Frequencies -- 124.2833 164.7026 213.6699 Red. masses -- 6.7286 12.0823 6.0290 Frc consts -- 0.0612 0.1931 0.1622 IR Inten -- 3.7393 1.1916 8.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.07 -0.15 0.15 -0.06 0.03 0.02 0.11 2 6 -0.04 -0.06 0.03 -0.08 0.15 -0.09 0.19 0.04 0.29 3 6 -0.01 -0.09 0.09 0.00 0.07 0.04 -0.20 0.04 -0.07 4 6 -0.02 -0.07 0.10 -0.10 0.11 0.00 -0.20 0.01 -0.10 5 1 -0.03 -0.04 0.09 -0.24 0.17 -0.10 0.07 0.00 0.13 6 1 0.02 -0.07 0.13 -0.15 0.11 0.02 -0.38 0.01 -0.24 7 1 0.03 -0.11 0.12 0.06 0.03 0.09 -0.30 0.09 -0.15 8 1 -0.04 -0.06 0.03 -0.14 0.21 -0.18 0.21 0.03 0.30 9 16 0.14 0.05 -0.05 -0.09 -0.25 -0.09 0.17 -0.02 -0.05 10 8 0.25 0.22 -0.09 -0.08 -0.11 -0.21 -0.08 -0.09 -0.19 11 8 0.05 0.04 0.23 0.42 0.01 0.48 -0.01 -0.11 -0.05 12 6 -0.06 -0.07 0.01 0.00 0.07 0.00 -0.08 0.03 0.05 13 6 -0.21 -0.06 -0.14 0.06 0.04 0.03 -0.06 0.02 0.06 14 1 -0.30 -0.04 -0.25 0.07 0.03 0.02 0.05 -0.01 0.15 15 1 -0.25 -0.07 -0.16 0.10 0.01 0.07 -0.16 0.03 -0.02 16 6 -0.08 -0.05 -0.01 -0.01 0.10 -0.04 0.05 0.05 0.13 17 6 -0.22 0.01 -0.17 0.08 0.08 0.01 0.00 0.10 -0.01 18 1 -0.27 0.04 -0.23 0.07 0.10 -0.01 0.08 0.11 0.05 19 1 -0.29 0.03 -0.25 0.16 0.03 0.07 -0.13 0.12 -0.19 7 8 9 A A A Frequencies -- 240.5050 272.9611 327.3037 Red. masses -- 4.1713 13.5101 3.2626 Frc consts -- 0.1422 0.5931 0.2059 IR Inten -- 0.6329 31.7321 24.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 0.17 -0.15 0.00 -0.14 0.02 -0.03 0.03 2 6 -0.04 -0.04 -0.01 -0.14 0.01 -0.18 0.02 -0.03 0.07 3 6 -0.09 -0.01 -0.04 0.06 0.00 0.01 -0.03 -0.03 -0.03 4 6 0.20 0.03 0.16 0.00 0.02 -0.01 0.02 -0.03 0.02 5 1 0.39 0.03 0.31 -0.25 0.01 -0.21 0.03 -0.05 0.02 6 1 0.38 0.04 0.31 0.06 0.02 0.04 0.05 -0.03 0.04 7 1 -0.24 -0.02 -0.11 0.20 -0.03 0.09 -0.07 -0.02 -0.05 8 1 -0.13 -0.05 -0.08 -0.17 0.02 -0.20 0.00 -0.03 0.05 9 16 0.00 0.04 -0.10 0.30 0.21 -0.08 -0.06 0.01 -0.10 10 8 -0.11 0.00 -0.15 -0.16 -0.50 0.17 0.07 -0.03 0.10 11 8 -0.02 0.05 0.05 -0.24 0.00 0.31 -0.01 0.04 0.04 12 6 -0.11 -0.01 -0.07 0.01 0.01 -0.04 -0.04 -0.05 0.01 13 6 0.05 -0.07 0.06 0.03 0.05 0.01 -0.08 0.17 0.14 14 1 0.15 -0.09 0.11 -0.03 0.06 0.03 -0.22 0.19 0.35 15 1 0.10 -0.11 0.12 0.10 0.09 0.05 0.03 0.39 0.09 16 6 -0.09 -0.01 -0.05 -0.04 0.01 -0.07 -0.02 -0.05 0.03 17 6 0.00 -0.07 0.09 -0.04 -0.01 0.00 0.17 -0.02 -0.18 18 1 0.06 -0.13 0.18 -0.11 -0.04 -0.03 0.34 0.20 -0.20 19 1 0.01 -0.05 0.14 0.03 -0.01 0.12 0.22 -0.21 -0.39 10 11 12 A A A Frequencies -- 335.6676 394.7530 415.8795 Red. masses -- 6.2468 2.4555 2.8871 Frc consts -- 0.4147 0.2254 0.2942 IR Inten -- 67.5940 0.2406 1.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.09 -0.07 -0.13 -0.04 0.00 0.03 2 6 -0.17 0.00 -0.12 -0.01 -0.03 0.05 0.04 0.00 0.14 3 6 0.05 -0.05 0.02 -0.02 0.06 -0.01 0.08 0.01 0.03 4 6 -0.02 0.01 0.04 0.15 -0.01 0.03 -0.07 0.04 -0.06 5 1 0.01 0.04 0.06 -0.30 -0.16 -0.36 0.02 -0.04 0.03 6 1 0.03 0.01 0.11 0.42 0.01 0.14 -0.14 0.03 -0.11 7 1 0.14 -0.10 0.09 0.03 0.12 -0.02 0.28 -0.03 0.16 8 1 -0.12 0.03 -0.07 -0.04 -0.11 0.07 0.12 0.01 0.21 9 16 0.14 -0.02 0.22 0.01 0.00 0.02 0.01 0.00 -0.01 10 8 -0.13 0.10 -0.22 -0.01 0.01 -0.02 0.07 0.01 0.07 11 8 0.03 -0.07 -0.09 0.00 -0.01 -0.01 0.02 -0.01 0.00 12 6 -0.05 -0.05 -0.05 -0.13 0.07 0.03 -0.15 0.06 -0.17 13 6 -0.04 0.16 0.13 -0.01 -0.12 0.01 0.07 -0.02 0.00 14 1 -0.27 0.20 0.26 0.23 -0.16 -0.06 -0.04 0.01 -0.18 15 1 0.19 0.35 0.19 -0.11 -0.30 0.04 0.39 -0.14 0.32 16 6 -0.11 -0.04 -0.10 -0.05 0.06 0.10 -0.17 0.01 -0.15 17 6 0.12 -0.07 -0.12 0.08 0.08 -0.05 0.02 -0.07 0.04 18 1 0.21 0.08 -0.16 0.27 0.22 0.01 0.34 -0.19 0.38 19 1 0.27 -0.24 -0.13 0.03 -0.02 -0.29 -0.13 -0.01 -0.13 13 14 15 A A A Frequencies -- 445.4723 482.7792 548.1993 Red. masses -- 2.5040 4.2992 3.2885 Frc consts -- 0.2928 0.5904 0.5823 IR Inten -- 4.6988 0.9442 0.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.01 -0.06 -0.09 0.16 0.02 0.16 -0.06 2 6 -0.09 -0.02 -0.06 -0.14 -0.11 0.08 -0.10 0.12 0.16 3 6 0.08 0.02 0.03 0.00 0.20 0.03 0.13 -0.07 -0.17 4 6 -0.05 -0.06 -0.13 -0.03 0.18 0.00 0.05 0.16 -0.09 5 1 0.42 0.03 0.22 0.08 -0.19 0.16 0.10 0.02 -0.10 6 1 -0.27 -0.07 -0.29 -0.03 0.17 -0.20 0.03 0.15 0.09 7 1 0.16 0.12 0.01 -0.08 0.15 0.01 0.25 -0.09 -0.07 8 1 -0.11 -0.12 -0.01 -0.16 -0.05 0.01 -0.08 0.12 0.15 9 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 10 8 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.04 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 -0.02 0.02 0.14 0.15 0.14 0.02 -0.06 -0.09 0.00 13 6 -0.06 -0.10 0.02 0.11 0.03 -0.14 -0.05 -0.08 0.04 14 1 -0.13 -0.08 -0.27 0.29 -0.01 -0.30 0.27 -0.15 0.33 15 1 -0.01 -0.27 0.16 -0.08 -0.16 -0.18 -0.35 -0.01 -0.24 16 6 -0.12 0.08 0.02 -0.04 -0.17 0.08 -0.04 -0.09 0.04 17 6 0.07 0.07 -0.01 0.03 -0.15 -0.10 -0.04 -0.09 0.00 18 1 0.06 0.27 -0.16 0.04 0.10 -0.27 -0.27 0.01 -0.23 19 1 0.30 -0.14 0.06 0.17 -0.35 -0.19 0.16 -0.18 0.21 16 17 18 A A A Frequencies -- 592.1876 600.3948 712.6635 Red. masses -- 1.2719 1.2505 3.0178 Frc consts -- 0.2628 0.2656 0.9030 IR Inten -- 8.4585 2.1036 7.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.03 0.04 0.00 -0.01 0.02 -0.06 2 6 0.01 -0.03 -0.05 -0.07 0.02 -0.04 0.02 0.03 0.08 3 6 0.02 0.01 0.07 0.04 -0.01 -0.02 -0.03 0.00 0.02 4 6 -0.05 -0.04 0.00 0.00 0.03 -0.02 0.06 -0.04 0.03 5 1 0.09 0.02 0.13 0.07 0.03 0.03 -0.15 -0.01 -0.18 6 1 -0.03 -0.04 -0.03 -0.09 0.02 -0.04 -0.07 -0.04 -0.04 7 1 0.24 -0.02 0.19 0.01 -0.01 -0.04 -0.46 0.09 -0.25 8 1 0.03 -0.04 -0.02 -0.15 0.02 -0.13 0.14 -0.01 0.21 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 -0.05 0.04 -0.05 0.03 -0.02 0.04 0.19 -0.03 0.16 13 6 0.02 0.01 0.00 -0.02 -0.02 0.01 -0.01 0.01 -0.02 14 1 0.52 -0.09 0.45 0.00 -0.02 0.02 0.12 -0.01 0.10 15 1 -0.44 0.11 -0.41 -0.07 -0.01 -0.04 -0.35 0.09 -0.33 16 6 -0.01 0.03 -0.02 0.04 -0.03 0.06 -0.22 0.06 -0.21 17 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.04 0.01 18 1 0.05 0.02 0.04 0.42 -0.17 0.43 0.25 -0.12 0.26 19 1 0.00 0.02 -0.03 -0.48 0.18 -0.51 0.02 -0.06 0.00 19 20 21 A A A Frequencies -- 796.6113 821.1331 840.0507 Red. masses -- 1.2484 5.3591 3.2223 Frc consts -- 0.4668 2.1290 1.3398 IR Inten -- 88.9875 3.4681 0.3170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.14 -0.18 0.24 -0.02 -0.03 0.01 2 6 0.00 0.01 0.00 0.10 -0.17 -0.08 -0.15 -0.02 0.13 3 6 -0.05 0.02 -0.03 0.10 -0.05 -0.19 0.02 -0.17 -0.07 4 6 -0.06 0.01 -0.03 -0.01 0.31 -0.01 -0.02 -0.08 0.00 5 1 0.34 0.07 0.31 -0.20 -0.31 0.05 0.16 -0.12 0.08 6 1 0.54 0.04 0.34 0.05 0.28 -0.10 0.08 -0.08 0.26 7 1 0.36 -0.02 0.19 0.11 -0.17 -0.09 -0.07 -0.26 -0.05 8 1 0.30 0.01 0.27 -0.06 -0.05 -0.29 -0.27 -0.16 0.09 9 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.01 -0.02 -0.03 0.00 0.02 0.02 -0.01 0.01 0.00 11 8 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.05 -0.01 0.06 0.03 -0.13 0.07 0.11 -0.02 -0.11 13 6 -0.01 0.00 0.00 -0.07 -0.09 0.05 0.13 0.04 -0.14 14 1 -0.09 0.02 -0.08 -0.25 -0.06 0.19 -0.03 0.08 0.03 15 1 -0.01 -0.01 0.01 -0.05 0.09 -0.04 0.27 0.34 -0.21 16 6 0.00 0.00 -0.02 -0.02 0.14 -0.11 -0.06 0.10 0.10 17 6 0.00 -0.01 0.00 0.05 0.15 0.02 -0.02 0.16 0.08 18 1 0.04 -0.04 0.05 0.05 0.03 0.11 0.17 0.46 0.02 19 1 -0.05 0.03 -0.04 0.05 0.25 0.18 0.07 -0.04 -0.09 22 23 24 A A A Frequencies -- 907.6945 924.8075 946.9204 Red. masses -- 2.3857 1.5745 1.6071 Frc consts -- 1.1581 0.7934 0.8490 IR Inten -- 34.7982 0.3397 3.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.12 0.03 0.06 -0.01 0.01 0.03 2 6 0.05 0.00 0.02 0.03 0.01 0.02 0.09 -0.01 -0.08 3 6 -0.03 0.00 0.00 -0.09 0.01 -0.04 0.06 -0.09 -0.05 4 6 -0.08 -0.05 -0.08 -0.03 -0.02 -0.01 -0.04 0.02 0.00 5 1 -0.04 0.03 -0.02 -0.46 -0.07 -0.43 -0.14 0.13 0.03 6 1 0.48 -0.01 0.33 0.04 -0.01 0.05 0.02 0.02 0.22 7 1 0.04 0.07 0.00 0.55 -0.07 0.33 -0.17 -0.10 -0.14 8 1 -0.49 0.04 -0.52 -0.24 -0.02 -0.21 0.18 0.07 -0.02 9 16 0.04 0.01 -0.04 -0.01 0.00 0.02 0.00 0.00 0.01 10 8 -0.11 0.12 0.13 0.04 -0.04 -0.05 0.01 -0.01 -0.01 11 8 0.07 -0.14 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 12 6 0.02 0.02 0.03 0.04 0.00 0.03 -0.01 0.03 0.00 13 6 -0.01 0.03 0.01 0.02 0.00 -0.01 -0.01 0.09 0.04 14 1 0.08 0.01 -0.11 -0.06 0.02 -0.04 0.30 0.02 -0.32 15 1 -0.06 -0.10 0.03 0.00 0.04 -0.05 -0.19 -0.32 0.13 16 6 -0.01 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 -0.01 0.02 17 6 0.00 -0.02 -0.02 -0.02 -0.02 0.01 -0.08 -0.02 0.07 18 1 0.00 -0.09 0.03 0.05 0.06 0.01 0.19 0.38 -0.04 19 1 0.03 0.00 0.05 0.05 -0.11 -0.03 0.11 -0.40 -0.25 25 26 27 A A A Frequencies -- 949.1859 969.3512 993.7163 Red. masses -- 1.6885 1.8452 1.5387 Frc consts -- 0.8963 1.0215 0.8952 IR Inten -- 9.8933 23.9553 3.9559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.03 0.01 0.02 0.10 0.01 0.08 2 6 0.06 0.01 -0.07 0.04 0.01 0.01 -0.10 -0.02 -0.07 3 6 -0.04 0.07 0.03 0.11 0.05 0.09 0.03 -0.01 0.02 4 6 0.02 0.04 0.02 -0.10 0.00 -0.09 -0.06 0.01 -0.03 5 1 0.00 0.10 0.02 -0.07 0.00 -0.05 -0.40 -0.11 -0.38 6 1 -0.07 0.04 -0.15 0.51 0.03 0.24 0.17 0.02 0.16 7 1 0.11 0.06 0.10 -0.47 0.19 -0.29 -0.11 -0.01 -0.05 8 1 0.20 0.03 0.06 -0.18 0.04 -0.21 0.48 -0.08 0.53 9 16 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.00 0.01 -0.02 10 8 -0.04 0.04 0.04 0.06 -0.06 -0.05 -0.03 0.03 0.03 11 8 0.03 -0.06 0.00 -0.04 0.08 0.00 0.02 -0.05 0.00 12 6 0.00 -0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 13 6 0.01 -0.10 -0.04 -0.01 -0.07 -0.02 0.00 0.00 0.00 14 1 -0.33 -0.02 0.35 -0.15 -0.04 0.30 0.00 0.00 0.01 15 1 0.20 0.33 -0.12 0.14 0.20 -0.06 0.02 0.01 0.00 16 6 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 0.00 0.02 17 6 -0.08 -0.03 0.07 -0.01 -0.01 0.00 0.04 0.01 0.00 18 1 0.19 0.38 -0.04 0.01 0.03 -0.01 -0.10 -0.05 -0.05 19 1 0.09 -0.41 -0.28 0.04 -0.07 -0.01 -0.11 0.14 -0.02 28 29 30 A A A Frequencies -- 1031.0255 1038.7769 1123.9438 Red. masses -- 1.3892 1.3582 1.6575 Frc consts -- 0.8700 0.8635 1.2336 IR Inten -- 10.8815 138.1475 5.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.02 0.13 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.07 0.05 0.02 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.13 -0.04 5 1 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.17 0.07 0.11 6 1 0.01 0.00 0.01 0.01 0.00 -0.01 0.16 -0.11 -0.27 7 1 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.23 0.46 -0.21 8 1 0.07 0.00 0.07 -0.05 0.00 -0.05 0.24 0.63 -0.11 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.03 0.01 -0.02 -0.04 0.01 -0.03 -0.01 0.02 0.01 13 6 0.07 -0.02 0.06 0.11 -0.03 0.10 0.00 -0.01 0.00 14 1 -0.27 0.06 -0.23 -0.44 0.09 -0.38 -0.01 0.00 0.00 15 1 -0.25 0.07 -0.24 -0.43 0.10 -0.39 0.02 0.03 -0.01 16 6 0.04 -0.02 0.04 -0.02 0.01 -0.02 0.03 0.00 -0.03 17 6 -0.10 0.04 -0.10 0.06 -0.03 0.06 -0.01 0.01 0.02 18 1 0.39 -0.17 0.41 -0.24 0.10 -0.25 0.05 0.09 0.00 19 1 0.39 -0.16 0.41 -0.23 0.09 -0.25 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1152.2321 1185.7085 1192.7949 Red. masses -- 1.4497 1.0829 14.5481 Frc consts -- 1.1340 0.8970 12.1952 IR Inten -- 14.5097 1.2707 192.8035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.02 2 6 0.05 -0.03 -0.03 0.00 0.02 0.00 0.00 0.01 0.03 3 6 0.03 -0.04 -0.07 0.01 0.01 -0.01 0.05 -0.01 0.01 4 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 5 1 -0.26 0.48 0.23 -0.29 0.52 0.22 0.13 -0.28 -0.10 6 1 -0.30 -0.02 0.39 0.38 0.00 -0.55 -0.05 -0.01 0.11 7 1 0.16 0.32 -0.19 -0.08 -0.25 0.08 0.04 0.20 -0.11 8 1 -0.04 -0.25 0.07 -0.10 -0.21 0.09 -0.04 0.28 -0.22 9 16 0.00 0.00 0.00 -0.01 0.01 0.00 -0.23 0.37 0.09 10 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.23 -0.21 -0.24 11 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.20 -0.53 0.05 12 6 -0.02 0.09 0.04 0.01 -0.04 -0.02 -0.01 0.01 0.00 13 6 0.03 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.07 0.00 0.07 0.03 0.00 -0.04 -0.01 -0.01 0.03 15 1 0.12 0.19 -0.09 -0.02 -0.04 0.01 0.00 0.01 -0.01 16 6 -0.07 -0.02 0.07 -0.03 0.00 0.03 0.01 0.00 -0.03 17 6 0.03 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.02 18 1 -0.10 -0.21 0.01 -0.02 -0.03 0.01 -0.02 0.06 -0.05 19 1 -0.02 0.08 0.06 -0.01 0.03 0.02 -0.02 0.00 -0.02 34 35 36 A A A Frequencies -- 1249.1826 1307.3349 1328.7662 Red. masses -- 1.3876 1.3083 1.2227 Frc consts -- 1.2757 1.3175 1.2719 IR Inten -- 0.5286 12.4420 23.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.03 0.04 0.02 -0.02 -0.01 0.03 2 6 -0.03 0.01 0.02 0.05 0.06 -0.05 -0.03 0.02 0.01 3 6 -0.01 0.02 0.03 -0.01 -0.09 0.00 0.01 0.00 -0.03 4 6 0.00 0.01 0.01 -0.03 0.01 0.05 0.02 -0.04 -0.02 5 1 -0.03 0.03 0.03 0.20 -0.36 -0.14 -0.02 -0.01 0.02 6 1 -0.02 0.01 0.03 0.23 0.01 -0.36 -0.03 -0.03 0.05 7 1 0.19 0.60 -0.20 0.07 0.17 -0.09 -0.06 -0.21 0.06 8 1 -0.24 -0.59 0.24 -0.04 -0.17 0.06 -0.06 -0.11 0.07 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.09 -0.05 -0.02 0.03 0.03 0.00 0.07 0.01 13 6 -0.02 0.02 0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 14 1 0.05 0.00 -0.06 0.22 -0.03 -0.24 -0.31 0.05 0.35 15 1 -0.08 -0.13 0.05 0.17 0.35 -0.10 -0.15 -0.34 0.09 16 6 0.10 0.02 -0.08 -0.03 0.02 0.04 0.06 0.04 -0.04 17 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.07 0.14 0.00 -0.21 -0.34 0.06 -0.25 -0.39 0.09 19 1 0.03 -0.10 -0.08 0.10 -0.24 -0.19 0.18 -0.41 -0.34 37 38 39 A A A Frequencies -- 1345.4985 1373.9987 1416.7357 Red. masses -- 1.3816 2.2133 4.3192 Frc consts -- 1.4736 2.4619 5.1077 IR Inten -- 5.7094 17.4940 26.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 -0.05 0.02 0.06 -0.16 0.07 0.20 2 6 -0.05 -0.04 0.04 -0.03 0.04 0.01 0.10 0.15 -0.12 3 6 0.00 0.08 0.01 0.02 -0.02 -0.05 0.01 0.21 -0.02 4 6 0.03 0.01 -0.04 0.03 -0.06 -0.04 0.14 -0.16 -0.17 5 1 -0.14 0.25 0.10 0.00 -0.07 0.01 0.13 -0.40 -0.03 6 1 -0.16 0.01 0.24 0.00 -0.05 0.00 -0.22 -0.12 0.37 7 1 -0.07 -0.14 0.08 -0.14 -0.45 0.13 -0.09 -0.32 0.16 8 1 0.04 0.16 -0.04 -0.18 -0.38 0.16 -0.06 -0.34 0.17 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.07 0.00 -0.06 0.17 0.11 0.04 -0.16 -0.08 13 6 -0.04 -0.02 0.04 -0.04 -0.06 0.02 -0.01 0.01 0.02 14 1 0.34 -0.07 -0.39 0.09 -0.05 -0.11 0.08 -0.02 -0.11 15 1 0.17 0.42 -0.08 0.16 0.38 -0.07 -0.02 -0.03 0.01 16 6 0.05 0.04 -0.03 0.13 -0.01 -0.13 -0.13 -0.02 0.12 17 6 0.00 0.05 0.02 -0.03 -0.08 0.00 0.01 -0.01 -0.02 18 1 -0.18 -0.25 0.07 0.25 0.36 -0.09 -0.02 -0.04 0.01 19 1 0.13 -0.27 -0.24 -0.10 0.13 0.14 -0.05 0.08 0.07 40 41 42 A A A Frequencies -- 1555.7394 1661.0846 1757.9069 Red. masses -- 9.7579 9.0871 9.8674 Frc consts -- 13.9149 14.7727 17.9657 IR Inten -- 122.0084 36.5312 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.49 0.07 -0.05 0.36 -0.03 0.01 -0.03 -0.01 2 6 -0.01 -0.49 0.00 0.01 -0.34 0.04 -0.02 0.01 0.01 3 6 -0.19 -0.21 0.22 0.21 0.31 -0.31 -0.01 -0.05 0.01 4 6 0.20 0.08 -0.31 -0.21 -0.26 0.35 -0.01 -0.01 0.02 5 1 0.07 0.19 -0.04 0.19 -0.17 -0.19 -0.01 -0.01 0.02 6 1 0.19 0.12 -0.18 0.12 -0.18 -0.21 0.01 -0.03 0.01 7 1 -0.08 0.03 0.13 0.06 -0.16 -0.12 0.07 0.11 -0.05 8 1 0.22 -0.05 -0.05 0.11 0.00 -0.10 0.00 0.06 0.01 9 16 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.05 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.05 0.00 0.02 -0.03 -0.03 0.44 0.29 -0.41 13 6 0.00 0.01 0.00 -0.04 -0.04 0.04 -0.34 -0.24 0.31 14 1 -0.02 0.01 0.02 0.00 -0.05 -0.03 -0.04 -0.28 -0.02 15 1 0.01 0.00 0.01 -0.01 0.02 0.02 -0.15 0.12 0.20 16 6 0.02 0.02 0.01 0.01 -0.03 -0.03 -0.02 0.22 0.11 17 6 0.02 0.03 -0.01 0.01 0.07 0.02 -0.02 -0.16 -0.05 18 1 -0.02 -0.04 0.01 -0.03 0.01 0.02 0.02 -0.07 -0.06 19 1 0.03 0.03 -0.02 0.05 0.01 -0.03 -0.06 -0.05 0.04 43 44 45 A A A Frequencies -- 1763.2883 2723.7939 2725.6746 Red. masses -- 9.8011 1.0942 1.0944 Frc consts -- 17.9544 4.7831 4.7906 IR Inten -- 2.9464 33.2915 36.8050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.08 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 3 6 0.03 0.04 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.03 -0.03 0.04 6 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 7 1 0.00 -0.05 -0.02 0.06 -0.06 -0.11 -0.01 0.01 0.02 8 1 0.06 0.11 -0.04 0.06 -0.04 -0.06 0.12 -0.10 -0.13 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.13 -0.17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.12 0.10 -0.11 0.02 -0.07 -0.04 -0.01 0.03 0.01 14 1 0.01 0.11 0.00 0.14 0.66 0.00 -0.06 -0.26 0.00 15 1 0.04 -0.09 -0.06 -0.35 0.25 0.45 0.14 -0.10 -0.18 16 6 0.09 0.63 0.15 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 -0.50 -0.14 0.02 0.00 -0.02 0.06 0.01 -0.05 18 1 0.16 -0.12 -0.19 -0.12 0.12 0.17 -0.32 0.32 0.43 19 1 -0.19 -0.16 0.12 -0.17 -0.17 0.10 -0.44 -0.43 0.24 46 47 48 A A A Frequencies -- 2735.9342 2741.0339 2748.6011 Red. masses -- 1.0715 1.0720 1.0729 Frc consts -- 4.7256 4.7454 4.7758 IR Inten -- 125.7641 44.7499 90.5910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 2 6 0.04 -0.03 -0.04 -0.01 0.01 0.01 0.02 -0.01 -0.02 3 6 0.01 -0.01 -0.02 0.03 -0.03 -0.06 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 1 0.20 0.22 -0.27 -0.07 -0.08 0.10 -0.42 -0.47 0.58 6 1 0.00 -0.08 0.00 0.01 -0.22 0.00 -0.01 0.29 0.00 7 1 -0.11 0.11 0.21 -0.38 0.41 0.74 -0.02 0.02 0.03 8 1 -0.51 0.40 0.54 0.14 -0.11 -0.15 -0.25 0.19 0.26 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.03 0.00 0.02 0.11 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.07 0.09 0.01 -0.01 -0.01 0.01 0.00 -0.01 19 1 -0.12 -0.11 0.07 0.03 0.03 -0.02 -0.04 -0.04 0.03 49 50 51 A A A Frequencies -- 2765.6514 2779.3908 2787.0311 Red. masses -- 1.0758 1.0549 1.0544 Frc consts -- 4.8482 4.8012 4.8257 IR Inten -- 214.6433 233.9836 116.5713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.13 0.15 -0.18 0.00 0.01 -0.01 0.02 0.03 -0.03 6 1 -0.04 0.92 -0.01 0.00 -0.07 0.00 0.00 0.08 0.00 7 1 -0.09 0.10 0.18 0.01 -0.02 -0.03 -0.02 0.02 0.04 8 1 0.06 -0.05 -0.06 0.01 -0.01 -0.01 0.03 -0.03 -0.04 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.02 0.02 -0.02 14 1 0.02 0.09 0.00 0.09 0.53 0.03 -0.07 -0.39 -0.02 15 1 0.04 -0.04 -0.06 0.32 -0.27 -0.42 -0.23 0.19 0.30 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.05 0.02 18 1 -0.02 0.01 0.02 0.24 -0.20 -0.30 0.32 -0.27 -0.41 19 1 0.03 0.02 -0.02 -0.27 -0.24 0.16 -0.38 -0.33 0.23 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1376.022911659.944521960.38601 X 0.99416 0.07800 -0.07457 Y -0.07757 0.99695 0.00870 Z 0.07502 -0.00286 0.99718 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06295 0.05218 0.04418 Rotational constants (GHZ): 1.31156 1.08723 0.92061 1 imaginary frequencies ignored. Zero-point vibrational energy 344823.6 (Joules/Mol) 82.41482 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.93 131.60 178.82 236.97 307.42 (Kelvin) 346.03 392.73 470.92 482.95 567.96 598.36 640.93 694.61 788.74 852.02 863.83 1025.36 1146.14 1181.43 1208.64 1305.97 1330.59 1362.41 1365.67 1394.68 1429.73 1483.41 1494.57 1617.10 1657.80 1705.97 1716.16 1797.29 1880.96 1911.80 1935.87 1976.88 2038.36 2238.36 2389.93 2529.23 2536.98 3918.93 3921.63 3936.39 3943.73 3954.62 3979.15 3998.92 4009.91 Zero-point correction= 0.131336 (Hartree/Particle) Thermal correction to Energy= 0.141766 Thermal correction to Enthalpy= 0.142711 Thermal correction to Gibbs Free Energy= 0.095147 Sum of electronic and zero-point Energies= 0.140982 Sum of electronic and thermal Energies= 0.151412 Sum of electronic and thermal Enthalpies= 0.152356 Sum of electronic and thermal Free Energies= 0.104792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.960 38.917 100.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.883 Vibrational 87.182 32.955 28.958 Vibration 1 0.595 1.979 4.960 Vibration 2 0.602 1.955 3.629 Vibration 3 0.610 1.929 3.033 Vibration 4 0.623 1.886 2.495 Vibration 5 0.644 1.820 2.012 Vibration 6 0.658 1.778 1.799 Vibration 7 0.676 1.723 1.577 Vibration 8 0.711 1.621 1.273 Vibration 9 0.717 1.604 1.233 Vibration 10 0.762 1.481 0.982 Vibration 11 0.779 1.436 0.906 Vibration 12 0.805 1.371 0.810 Vibration 13 0.839 1.288 0.703 Vibration 14 0.903 1.144 0.548 Vibration 15 0.950 1.048 0.463 Vibration 16 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.172018D-43 -43.764425 -100.771313 Total V=0 0.442575D+17 16.645987 38.328801 Vib (Bot) 0.265268D-57 -57.576316 -132.574367 Vib (Bot) 1 0.444512D+01 0.647883 1.491806 Vib (Bot) 2 0.224735D+01 0.351670 0.809750 Vib (Bot) 3 0.164263D+01 0.215539 0.496298 Vib (Bot) 4 0.122566D+01 0.088370 0.203479 Vib (Bot) 5 0.928170D+00 -0.032373 -0.074541 Vib (Bot) 6 0.815100D+00 -0.088789 -0.204444 Vib (Bot) 7 0.706945D+00 -0.150614 -0.346802 Vib (Bot) 8 0.571809D+00 -0.242749 -0.558951 Vib (Bot) 9 0.554689D+00 -0.255950 -0.589347 Vib (Bot) 10 0.453241D+00 -0.343671 -0.791331 Vib (Bot) 11 0.423538D+00 -0.373108 -0.859112 Vib (Bot) 12 0.386367D+00 -0.413000 -0.950968 Vib (Bot) 13 0.345598D+00 -0.461429 -1.062479 Vib (Bot) 14 0.286764D+00 -0.542476 -1.249097 Vib (Bot) 15 0.254173D+00 -0.594870 -1.369739 Vib (Bot) 16 0.248602D+00 -0.604496 -1.391904 Vib (V=0) 0.682490D+03 2.834096 6.525747 Vib (V=0) 1 0.497315D+01 0.696631 1.604053 Vib (V=0) 2 0.280230D+01 0.447514 1.030439 Vib (V=0) 3 0.221704D+01 0.345774 0.796173 Vib (V=0) 4 0.182372D+01 0.260959 0.600880 Vib (V=0) 5 0.155428D+01 0.191528 0.441010 Vib (V=0) 6 0.145624D+01 0.163232 0.375856 Vib (V=0) 7 0.136589D+01 0.135417 0.311809 Vib (V=0) 8 0.125958D+01 0.100227 0.230780 Vib (V=0) 9 0.124678D+01 0.095790 0.220564 Vib (V=0) 10 0.117485D+01 0.069984 0.161144 Vib (V=0) 11 0.115527D+01 0.062685 0.144338 Vib (V=0) 12 0.113189D+01 0.053803 0.123885 Vib (V=0) 13 0.110781D+01 0.044467 0.102389 Vib (V=0) 14 0.107640D+01 0.031972 0.073619 Vib (V=0) 15 0.106090D+01 0.025673 0.059114 Vib (V=0) 16 0.105839D+01 0.024647 0.056752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.757490D+06 5.879377 13.537765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006452 0.000003453 -0.000008175 2 6 0.010916204 0.000197393 0.016059597 3 6 0.003905702 -0.001778166 0.002040120 4 6 -0.000008874 0.000000551 0.000016204 5 1 -0.000003333 0.000002451 0.000004987 6 1 -0.000003409 -0.000005025 -0.000000289 7 1 0.000002589 -0.000001302 0.000001899 8 1 -0.000000096 -0.000005689 0.000000963 9 16 -0.010913766 -0.000208685 -0.016073242 10 8 -0.003899535 0.001784619 -0.002050596 11 8 0.000003755 0.000013205 0.000006323 12 6 0.000003203 -0.000007714 -0.000003167 13 6 0.000005693 0.000001689 -0.000003308 14 1 0.000001320 0.000001751 0.000001882 15 1 -0.000003647 0.000001030 -0.000002657 16 6 -0.000012779 0.000010303 0.000014955 17 6 0.000005419 -0.000008322 -0.000006442 18 1 -0.000002997 -0.000000209 -0.000001130 19 1 -0.000001901 -0.000001332 0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.016073242 RMS 0.003745857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017692380 RMS 0.001883096 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 --- 0.00177 0.00460 0.00942 0.01046 0.01587 Eigenvalues --- 0.01729 0.01789 0.01842 0.01918 0.02042 Eigenvalues --- 0.02244 0.02506 0.03046 0.03605 0.04407 Eigenvalues --- 0.04471 0.05015 0.05815 0.06214 0.07595 Eigenvalues --- 0.08534 0.08594 0.09824 0.10290 0.10666 Eigenvalues --- 0.10727 0.10821 0.12895 0.14716 0.15014 Eigenvalues --- 0.17111 0.25921 0.26110 0.26760 0.26836 Eigenvalues --- 0.26919 0.27683 0.27920 0.28017 0.33168 Eigenvalues --- 0.35167 0.36870 0.39276 0.44737 0.50883 Eigenvalues --- 0.55076 0.60948 0.75527 0.764091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 66.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60131 -0.00001 0.00000 0.00000 0.00000 2.60131 R2 2.70430 0.00028 0.00000 -0.00002 -0.00002 2.70428 R3 2.05926 0.00001 0.00000 0.00002 0.00002 2.05928 R4 2.07015 0.00000 0.00000 -0.00001 -0.00001 2.07014 R5 4.19519 0.01769 0.00000 0.00000 0.00000 4.19519 R6 2.80733 0.00003 0.00000 -0.00004 -0.00004 2.80729 R7 2.58419 0.00029 0.00000 0.00004 0.00004 2.58422 R8 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 R9 4.15740 0.00605 0.00000 0.00000 0.00000 4.15740 R10 2.79522 0.00020 0.00000 -0.00001 -0.00001 2.79521 R11 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R12 2.73395 -0.00047 0.00000 0.00000 0.00000 2.73395 R13 2.69475 0.00001 0.00000 0.00003 0.00003 2.69478 R14 2.53537 0.00001 0.00000 0.00001 0.00001 2.53538 R15 2.80929 0.00038 0.00000 0.00003 0.00003 2.80932 R16 2.04271 0.00000 0.00000 0.00001 0.00001 2.04272 R17 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R18 2.53390 -0.00001 0.00000 -0.00001 -0.00001 2.53388 R19 2.04179 0.00000 0.00000 0.00001 0.00001 2.04180 R20 2.04169 0.00000 0.00000 -0.00001 -0.00001 2.04168 A1 2.08728 0.00003 0.00000 0.00001 0.00001 2.08729 A2 2.11554 0.00002 0.00000 -0.00004 -0.00004 2.11550 A3 2.07160 -0.00004 0.00000 0.00004 0.00004 2.07164 A4 2.10157 0.00007 0.00000 -0.00004 -0.00004 2.10153 A5 1.71318 -0.00046 0.00000 -0.00003 -0.00003 1.71315 A6 2.08587 -0.00006 0.00000 -0.00001 -0.00001 2.08586 A7 1.77369 0.00045 0.00000 0.00002 0.00002 1.77371 A8 2.02206 0.00011 0.00000 0.00004 0.00004 2.02210 A9 1.58136 -0.00029 0.00000 0.00006 0.00006 1.58142 A10 2.11619 0.00018 0.00000 -0.00003 -0.00003 2.11616 A11 1.58382 0.00092 0.00000 -0.00005 -0.00005 1.58377 A12 2.12323 -0.00047 0.00000 0.00002 0.00002 2.12325 A13 1.73067 -0.00122 0.00000 0.00009 0.00009 1.73076 A14 2.03663 0.00024 0.00000 0.00000 0.00000 2.03663 A15 1.51033 0.00066 0.00000 0.00000 0.00000 1.51034 A16 2.07816 0.00030 0.00000 -0.00001 -0.00001 2.07815 A17 2.07615 -0.00007 0.00000 0.00001 0.00001 2.07616 A18 2.11987 -0.00020 0.00000 -0.00001 -0.00001 2.11986 A19 1.72434 -0.00245 0.00000 0.00001 0.00001 1.72435 A20 1.82680 0.00094 0.00000 -0.00033 -0.00033 1.82648 A21 2.29211 0.00057 0.00000 0.00007 0.00007 2.29217 A22 2.02833 0.00138 0.00000 -0.00002 -0.00002 2.02830 A23 2.10646 -0.00008 0.00000 0.00004 0.00004 2.10650 A24 2.02226 0.00017 0.00000 -0.00002 -0.00002 2.02225 A25 2.15445 -0.00010 0.00000 -0.00002 -0.00002 2.15442 A26 2.15675 0.00000 0.00000 -0.00002 -0.00002 2.15673 A27 2.15330 0.00000 0.00000 0.00000 0.00000 2.15330 A28 1.97310 0.00000 0.00000 0.00002 0.00002 1.97312 A29 2.01568 0.00011 0.00000 0.00000 0.00000 2.01567 A30 2.11020 -0.00006 0.00000 0.00004 0.00004 2.11025 A31 2.15686 -0.00005 0.00000 -0.00004 -0.00004 2.15682 A32 2.15460 0.00000 0.00000 -0.00003 -0.00003 2.15457 A33 2.15683 0.00000 0.00000 0.00002 0.00002 2.15685 A34 1.97173 0.00000 0.00000 0.00001 0.00001 1.97174 D1 3.09100 -0.00009 0.00000 0.00001 0.00001 3.09101 D2 1.19429 -0.00036 0.00000 0.00002 0.00002 1.19431 D3 -0.47005 0.00026 0.00000 -0.00003 -0.00003 -0.47008 D4 0.09312 -0.00017 0.00000 -0.00001 -0.00001 0.09311 D5 -1.80359 -0.00044 0.00000 0.00000 0.00000 -1.80360 D6 2.81525 0.00018 0.00000 -0.00005 -0.00005 2.81520 D7 0.02995 -0.00018 0.00000 -0.00002 -0.00002 0.02994 D8 -2.96996 -0.00044 0.00000 0.00002 0.00002 -2.96994 D9 3.03146 -0.00009 0.00000 0.00000 0.00000 3.03146 D10 0.03155 -0.00035 0.00000 0.00003 0.00003 0.03158 D11 -0.91342 -0.00010 0.00000 0.00005 0.00005 -0.91337 D12 2.97882 0.00012 0.00000 0.00013 0.00013 2.97895 D13 -3.06846 -0.00016 0.00000 0.00010 0.00010 -3.06837 D14 0.82377 0.00006 0.00000 0.00018 0.00018 0.82395 D15 1.18003 -0.00025 0.00000 0.00004 0.00004 1.18007 D16 -1.21092 -0.00003 0.00000 0.00012 0.00012 -1.21079 D17 0.49938 -0.00033 0.00000 0.00014 0.00014 0.49952 D18 -2.61125 -0.00021 0.00000 0.00011 0.00011 -2.61114 D19 -3.04318 0.00000 0.00000 0.00009 0.00009 -3.04309 D20 0.12937 0.00012 0.00000 0.00006 0.00006 0.12943 D21 -1.24128 0.00037 0.00000 0.00015 0.00015 -1.24113 D22 1.93127 0.00050 0.00000 0.00011 0.00011 1.93139 D23 -2.90453 -0.00043 0.00000 -0.00010 -0.00010 -2.90463 D24 0.09170 -0.00014 0.00000 -0.00014 -0.00014 0.09156 D25 -1.13836 -0.00127 0.00000 -0.00003 -0.00003 -1.13840 D26 1.85787 -0.00099 0.00000 -0.00007 -0.00007 1.85780 D27 0.36943 0.00008 0.00000 -0.00006 -0.00006 0.36937 D28 -2.91752 0.00037 0.00000 -0.00009 -0.00009 -2.91762 D29 1.10392 -0.00023 0.00000 0.00009 0.00009 1.10401 D30 -3.05270 -0.00001 0.00000 0.00006 0.00006 -3.05264 D31 -1.01957 0.00031 0.00000 0.00007 0.00007 -1.01950 D32 2.82529 -0.00031 0.00000 0.00027 0.00027 2.82557 D33 -0.31120 -0.00014 0.00000 0.00017 0.00017 -0.31102 D34 -0.18967 0.00018 0.00000 0.00032 0.00032 -0.18935 D35 2.95702 0.00035 0.00000 0.00022 0.00022 2.95724 D36 -1.90909 0.00121 0.00000 0.00022 0.00022 -1.90887 D37 1.23761 0.00139 0.00000 0.00012 0.00012 1.23773 D38 -0.10525 0.00030 0.00000 -0.00008 -0.00008 -0.10533 D39 1.96314 -0.00060 0.00000 -0.00051 -0.00051 1.96263 D40 -3.13554 0.00009 0.00000 0.00006 0.00006 -3.13548 D41 0.01530 0.00010 0.00000 0.00011 0.00011 0.01541 D42 0.00055 -0.00009 0.00000 0.00016 0.00016 0.00071 D43 -3.13179 -0.00009 0.00000 0.00022 0.00022 -3.13158 D44 -0.11447 0.00030 0.00000 -0.00021 -0.00021 -0.11468 D45 2.99524 0.00018 0.00000 -0.00017 -0.00017 2.99507 D46 3.03238 0.00048 0.00000 -0.00031 -0.00031 3.03207 D47 -0.14110 0.00036 0.00000 -0.00027 -0.00027 -0.14137 D48 -0.04140 -0.00007 0.00000 -0.00010 -0.00010 -0.04150 D49 3.10911 -0.00006 0.00000 -0.00007 -0.00007 3.10904 D50 3.13374 0.00006 0.00000 -0.00014 -0.00014 3.13360 D51 0.00106 0.00006 0.00000 -0.00011 -0.00011 0.00095 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-8.899830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4311 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 2.22 -DE/DX = 0.0177 ! ! R6 R(2,16) 1.4856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3675 -DE/DX = 0.0003 ! ! R8 R(3,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2 -DE/DX = 0.006 ! ! R10 R(3,12) 1.4792 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.087 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4467 -DE/DX = -0.0005 ! ! R13 R(9,11) 1.426 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3417 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4866 -DE/DX = 0.0004 ! ! R16 R(13,14) 1.081 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3409 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0805 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.5924 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.2118 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.6939 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4109 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 98.1579 -DE/DX = -0.0005 ! ! A6 A(1,2,16) 119.5118 -DE/DX = -0.0001 ! ! A7 A(8,2,9) 101.6248 -DE/DX = 0.0005 ! ! A8 A(8,2,16) 115.8556 -DE/DX = 0.0001 ! ! A9 A(9,2,16) 90.6055 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 121.2487 -DE/DX = 0.0002 ! ! A11 A(4,3,10) 90.7462 -DE/DX = 0.0009 ! ! A12 A(4,3,12) 121.652 -DE/DX = -0.0005 ! ! A13 A(7,3,10) 99.1602 -DE/DX = -0.0012 ! ! A14 A(7,3,12) 116.6903 -DE/DX = 0.0002 ! ! A15 A(10,3,12) 86.5357 -DE/DX = 0.0007 ! ! A16 A(1,4,3) 119.0698 -DE/DX = 0.0003 ! ! A17 A(1,4,6) 118.9545 -DE/DX = -0.0001 ! ! A18 A(3,4,6) 121.4596 -DE/DX = -0.0002 ! ! A19 A(2,9,10) 98.7972 -DE/DX = -0.0025 ! ! A20 A(2,9,11) 104.6682 -DE/DX = 0.0009 ! ! A21 A(10,9,11) 131.3279 -DE/DX = 0.0006 ! ! A22 A(3,10,9) 116.2146 -DE/DX = 0.0014 ! ! A23 A(3,12,13) 120.6915 -DE/DX = -0.0001 ! ! A24 A(3,12,16) 115.8672 -DE/DX = 0.0002 ! ! A25 A(13,12,16) 123.4407 -DE/DX = -0.0001 ! ! A26 A(12,13,14) 123.5727 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.3752 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0503 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.4897 -DE/DX = 0.0001 ! ! A30 A(2,16,17) 120.9058 -DE/DX = -0.0001 ! ! A31 A(12,16,17) 123.579 -DE/DX = -0.0001 ! ! A32 A(16,17,18) 123.4493 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.5773 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9717 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 177.1015 -DE/DX = -0.0001 ! ! D2 D(4,1,2,9) 68.428 -DE/DX = -0.0004 ! ! D3 D(4,1,2,16) -26.9319 -DE/DX = 0.0003 ! ! D4 D(5,1,2,8) 5.3352 -DE/DX = -0.0002 ! ! D5 D(5,1,2,9) -103.3383 -DE/DX = -0.0004 ! ! D6 D(5,1,2,16) 161.3018 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 1.7163 -DE/DX = -0.0002 ! ! D8 D(2,1,4,6) -170.1661 -DE/DX = -0.0004 ! ! D9 D(5,1,4,3) 173.6899 -DE/DX = -0.0001 ! ! D10 D(5,1,4,6) 1.8076 -DE/DX = -0.0004 ! ! D11 D(1,2,9,10) -52.3351 -DE/DX = -0.0001 ! ! D12 D(1,2,9,11) 170.6736 -DE/DX = 0.0001 ! ! D13 D(8,2,9,10) -175.81 -DE/DX = -0.0002 ! ! D14 D(8,2,9,11) 47.1988 -DE/DX = 0.0001 ! ! D15 D(16,2,9,10) 67.6107 -DE/DX = -0.0003 ! ! D16 D(16,2,9,11) -69.3805 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 28.6122 -DE/DX = -0.0003 ! ! D18 D(1,2,16,17) -149.6138 -DE/DX = -0.0002 ! ! D19 D(8,2,16,12) -174.3614 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 7.4126 -DE/DX = 0.0001 ! ! D21 D(9,2,16,12) -71.1202 -DE/DX = 0.0004 ! ! D22 D(9,2,16,17) 110.6537 -DE/DX = 0.0005 ! ! D23 D(7,3,4,1) -166.4173 -DE/DX = -0.0004 ! ! D24 D(7,3,4,6) 5.2542 -DE/DX = -0.0001 ! ! D25 D(10,3,4,1) -65.2235 -DE/DX = -0.0013 ! ! D26 D(10,3,4,6) 106.4481 -DE/DX = -0.001 ! ! D27 D(12,3,4,1) 21.1667 -DE/DX = 0.0001 ! ! D28 D(12,3,4,6) -167.1618 -DE/DX = 0.0004 ! ! D29 D(4,3,10,9) 63.2498 -DE/DX = -0.0002 ! ! D30 D(7,3,10,9) -174.9069 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -58.4168 -DE/DX = 0.0003 ! ! D32 D(4,3,12,13) 161.8773 -DE/DX = -0.0003 ! ! D33 D(4,3,12,16) -17.8302 -DE/DX = -0.0001 ! ! D34 D(7,3,12,13) -10.8675 -DE/DX = 0.0002 ! ! D35 D(7,3,12,16) 169.425 -DE/DX = 0.0004 ! ! D36 D(10,3,12,13) -109.3828 -DE/DX = 0.0012 ! ! D37 D(10,3,12,16) 70.9097 -DE/DX = 0.0014 ! ! D38 D(2,9,10,3) -6.0305 -DE/DX = 0.0003 ! ! D39 D(11,9,10,3) 112.4795 -DE/DX = -0.0006 ! ! D40 D(3,12,13,14) -179.6532 -DE/DX = 0.0001 ! ! D41 D(3,12,13,15) 0.8767 -DE/DX = 0.0001 ! ! D42 D(16,12,13,14) 0.0315 -DE/DX = -0.0001 ! ! D43 D(16,12,13,15) -179.4386 -DE/DX = -0.0001 ! ! D44 D(3,12,16,2) -6.5587 -DE/DX = 0.0003 ! ! D45 D(3,12,16,17) 171.6144 -DE/DX = 0.0002 ! ! D46 D(13,12,16,2) 173.7427 -DE/DX = 0.0005 ! ! D47 D(13,12,16,17) -8.0843 -DE/DX = 0.0004 ! ! D48 D(2,16,17,18) -2.3718 -DE/DX = -0.0001 ! ! D49 D(2,16,17,19) 178.1387 -DE/DX = -0.0001 ! ! D50 D(12,16,17,18) 179.5503 -DE/DX = 0.0001 ! ! 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SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:15:51 2018.