Entering Link 1 = C:\G09W\l1.exe PID= 11564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=H:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_product s_PM6_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54118 -0.12624 1.71665 C -0.17153 -1.36053 1.33714 C 0.40156 -1.45752 -0.05412 C 1.52617 -0.42851 -0.18578 C 1.07084 0.93988 0.16964 C -0.33445 0.96048 0.7127 H -0.27748 -2.25974 1.92574 H -1.00208 0.1245 2.66499 H -0.65603 1.95474 1.07083 C 2.75854 -0.7622 -0.56857 C 1.79966 2.04955 0.0212 H 3.56956 -0.0525 -0.65978 H 3.05079 -1.77234 -0.82105 H 2.80467 2.05323 -0.37618 H 1.45152 3.03544 0.29115 S -1.3688 0.43093 -0.76624 O -0.61298 -1.06887 -1.00935 O -0.89717 1.42828 -1.71684 H 0.67623 -2.48138 -0.37642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 estimate D2E/DX2 ! ! R2 R(1,6) 1.4939 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5078 estimate D2E/DX2 ! ! R5 R(2,7) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.53 estimate D2E/DX2 ! ! R7 R(3,17) 1.4467 estimate D2E/DX2 ! ! R8 R(3,19) 1.108 estimate D2E/DX2 ! ! R9 R(4,5) 1.4853 estimate D2E/DX2 ! ! R10 R(4,10) 1.3329 estimate D2E/DX2 ! ! R11 R(5,6) 1.5067 estimate D2E/DX2 ! ! R12 R(5,11) 1.3359 estimate D2E/DX2 ! ! R13 R(6,9) 1.1046 estimate D2E/DX2 ! ! R14 R(6,16) 1.8808 estimate D2E/DX2 ! ! R15 R(10,12) 1.0816 estimate D2E/DX2 ! ! R16 R(10,13) 1.0815 estimate D2E/DX2 ! ! R17 R(11,14) 1.0807 estimate D2E/DX2 ! ! R18 R(11,15) 1.0798 estimate D2E/DX2 ! ! R19 R(16,17) 1.697 estimate D2E/DX2 ! ! R20 R(16,18) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1371 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.2293 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.5939 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.1137 estimate D2E/DX2 ! ! A5 A(1,2,7) 125.7435 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.1197 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.3918 estimate D2E/DX2 ! ! A8 A(2,3,17) 108.9922 estimate D2E/DX2 ! ! A9 A(2,3,19) 114.9658 estimate D2E/DX2 ! ! A10 A(4,3,17) 106.1391 estimate D2E/DX2 ! ! A11 A(4,3,19) 114.4716 estimate D2E/DX2 ! ! A12 A(17,3,19) 103.299 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.9433 estimate D2E/DX2 ! ! A14 A(3,4,10) 122.4078 estimate D2E/DX2 ! ! A15 A(5,4,10) 125.6474 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.6293 estimate D2E/DX2 ! ! A17 A(4,5,11) 124.8511 estimate D2E/DX2 ! ! A18 A(6,5,11) 122.5158 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.1828 estimate D2E/DX2 ! ! A20 A(1,6,9) 113.3661 estimate D2E/DX2 ! ! A21 A(1,6,16) 104.3311 estimate D2E/DX2 ! ! A22 A(5,6,9) 113.6208 estimate D2E/DX2 ! ! A23 A(5,6,16) 103.0415 estimate D2E/DX2 ! ! A24 A(9,6,16) 110.3806 estimate D2E/DX2 ! ! A25 A(4,10,12) 123.5912 estimate D2E/DX2 ! ! A26 A(4,10,13) 123.418 estimate D2E/DX2 ! ! A27 A(12,10,13) 112.9908 estimate D2E/DX2 ! ! A28 A(5,11,14) 123.4378 estimate D2E/DX2 ! ! A29 A(5,11,15) 123.6918 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.869 estimate D2E/DX2 ! ! A31 A(6,16,17) 96.6929 estimate D2E/DX2 ! ! A32 A(6,16,18) 98.1838 estimate D2E/DX2 ! ! A33 A(17,16,18) 111.5631 estimate D2E/DX2 ! ! A34 A(3,17,16) 117.0776 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.099 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -178.13 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 177.7664 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.4626 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -50.6939 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 179.8466 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.7191 estimate D2E/DX2 ! ! D8 D(8,1,6,5) 131.4761 estimate D2E/DX2 ! ! D9 D(8,1,6,9) 2.0166 estimate D2E/DX2 ! ! D10 D(8,1,6,16) -118.1109 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 52.3082 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -62.7941 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -178.1724 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -129.3371 estimate D2E/DX2 ! ! D15 D(7,2,3,17) 115.5606 estimate D2E/DX2 ! ! D16 D(7,2,3,19) 0.1823 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.2313 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 125.3418 estimate D2E/DX2 ! ! D19 D(17,3,4,5) 62.7208 estimate D2E/DX2 ! ! D20 D(17,3,4,10) -117.7061 estimate D2E/DX2 ! ! D21 D(19,3,4,5) 175.9749 estimate D2E/DX2 ! ! D22 D(19,3,4,10) -4.452 estimate D2E/DX2 ! ! D23 D(2,3,17,16) 53.0184 estimate D2E/DX2 ! ! D24 D(4,3,17,16) -63.5306 estimate D2E/DX2 ! ! D25 D(19,3,17,16) 175.7042 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 6.1889 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -173.1118 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -173.3676 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 7.3317 estimate D2E/DX2 ! ! D30 D(3,4,10,12) -179.4526 estimate D2E/DX2 ! ! D31 D(3,4,10,13) 0.5903 estimate D2E/DX2 ! ! D32 D(5,4,10,12) 0.0601 estimate D2E/DX2 ! ! D33 D(5,4,10,13) -179.897 estimate D2E/DX2 ! ! D34 D(4,5,6,1) 45.2418 estimate D2E/DX2 ! ! D35 D(4,5,6,9) 174.5664 estimate D2E/DX2 ! ! D36 D(4,5,6,16) -65.9969 estimate D2E/DX2 ! ! D37 D(11,5,6,1) -135.4387 estimate D2E/DX2 ! ! D38 D(11,5,6,9) -6.1141 estimate D2E/DX2 ! ! D39 D(11,5,6,16) 113.3226 estimate D2E/DX2 ! ! D40 D(4,5,11,14) -0.1058 estimate D2E/DX2 ! ! D41 D(4,5,11,15) -179.6532 estimate D2E/DX2 ! ! D42 D(6,5,11,14) -179.3404 estimate D2E/DX2 ! ! D43 D(6,5,11,15) 1.1122 estimate D2E/DX2 ! ! D44 D(1,6,16,17) -57.7233 estimate D2E/DX2 ! ! D45 D(1,6,16,18) -170.7232 estimate D2E/DX2 ! ! D46 D(5,6,16,17) 58.5083 estimate D2E/DX2 ! ! D47 D(5,6,16,18) -54.4916 estimate D2E/DX2 ! ! D48 D(9,6,16,17) -179.8362 estimate D2E/DX2 ! ! D49 D(9,6,16,18) 67.1638 estimate D2E/DX2 ! ! D50 D(6,16,17,3) 3.8847 estimate D2E/DX2 ! ! D51 D(18,16,17,3) 105.45 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 -0.541177 -0.126240 1.716647 2 6 0 -0.171529 -1.360531 1.337142 3 6 0 0.401559 -1.457521 -0.054117 4 6 0 1.526172 -0.428512 -0.185777 5 6 0 1.070843 0.939876 0.169637 6 6 0 -0.334452 0.960483 0.712700 7 1 0 -0.277483 -2.259744 1.925739 8 1 0 -1.002080 0.124498 2.664989 9 1 0 -0.656028 1.954744 1.070830 10 6 0 2.758535 -0.762195 -0.568566 11 6 0 1.799659 2.049553 0.021201 12 1 0 3.569558 -0.052496 -0.659781 13 1 0 3.050786 -1.772337 -0.821048 14 1 0 2.804671 2.053235 -0.376179 15 1 0 1.451516 3.035437 0.291149 16 16 0 -1.368796 0.430928 -0.766243 17 8 0 -0.612975 -1.068865 -1.009353 18 8 0 -0.897173 1.428281 -1.716837 19 1 0 0.676226 -2.481380 -0.376422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.407627 1.507793 0.000000 4 C 2.825689 2.463763 1.530016 0.000000 5 C 2.475571 2.863290 2.499104 1.485304 0.000000 6 C 1.493858 2.409062 2.641300 2.489677 1.506717 7 H 2.159883 1.079934 2.241537 3.326422 3.890944 8 H 1.083814 2.158310 3.444782 3.850292 3.344941 9 H 2.181918 3.361058 3.745337 3.467127 2.196404 10 C 4.063833 3.546125 2.510672 1.332888 2.508046 11 C 3.617751 4.152825 3.776232 2.501688 1.335885 12 H 4.748788 4.437836 3.518116 2.131078 2.813594 13 H 4.695927 3.900087 2.775914 2.129292 3.501104 14 H 4.508296 4.842214 4.266624 2.798192 2.131582 15 H 3.999884 4.801345 4.626909 3.497424 2.133320 16 S 2.675842 3.011146 2.684682 3.075129 2.662093 17 O 2.885268 2.405407 1.446654 2.379975 2.874074 18 O 3.785774 4.198907 3.574801 3.415323 2.769551 19 H 3.377824 2.216144 1.107976 2.230027 3.486961 6 7 8 9 10 6 C 0.000000 7 H 3.441594 0.000000 8 H 2.226214 2.599258 0.000000 9 H 1.104637 4.316952 2.451713 0.000000 10 C 3.765080 4.204951 5.038286 4.661396 0.000000 11 C 2.493727 5.148963 4.306413 2.672285 3.028728 12 H 4.260414 5.133866 5.655554 4.987946 1.081550 13 H 4.613082 4.342785 5.672403 5.586663 1.081455 14 H 3.497693 5.779298 5.240237 3.752329 2.822373 15 H 2.769986 5.805193 4.486515 2.493500 4.107240 16 S 1.880842 3.959476 3.464352 2.490962 4.300870 17 O 2.676060 3.185202 3.882822 3.670317 3.414003 18 O 2.537349 5.220528 4.572883 2.847175 4.413719 19 H 3.748877 2.501725 4.342521 4.852694 2.707125 11 12 13 14 15 11 C 0.000000 12 H 2.831058 0.000000 13 H 4.108716 1.803603 0.000000 14 H 1.080728 2.258226 3.859207 0.000000 15 H 1.079835 3.863379 5.187421 1.800299 0.000000 16 S 3.644053 4.963101 4.938632 4.494648 3.981922 17 O 4.075215 4.318424 3.735435 4.672122 4.774801 18 O 3.267975 4.823044 5.160695 3.986425 3.483001 19 H 4.685036 3.788290 2.517731 5.009293 5.610882 16 17 18 19 16 S 0.000000 17 O 1.696982 0.000000 18 O 1.456287 2.610947 0.000000 19 H 3.579890 2.014408 4.422414 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 -0.355076 -1.012045 1.677961 2 6 0 0.206992 -1.909819 0.851995 3 6 0 0.570475 -1.383489 -0.513398 4 6 0 1.417248 -0.121750 -0.334690 5 6 0 0.740295 0.884098 0.523293 6 6 0 -0.538548 0.364390 1.127166 7 1 0 0.385040 -2.950605 1.078536 8 1 0 -0.709950 -1.221154 2.680453 9 1 0 -1.006371 1.063868 1.842775 10 6 0 2.620002 0.016278 -0.892292 11 6 0 1.185292 2.124621 0.741628 12 1 0 3.238112 0.895571 -0.771732 13 1 0 3.078871 -0.740660 -1.513605 14 1 0 2.094590 2.516036 0.308100 15 1 0 0.680271 2.839543 1.373990 16 16 0 -1.647991 0.121825 -0.372122 17 8 0 -0.636023 -0.965133 -1.193213 18 8 0 -1.548666 1.466164 -0.923175 19 1 0 1.004730 -2.133749 -1.203428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3818148 1.1510216 0.9627430 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 354.0070190249 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) = -0.287451897474E-01 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 0.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17790 -1.10982 -1.03632 -1.01042 -0.98134 Alpha occ. eigenvalues -- -0.90000 -0.86349 -0.79843 -0.77977 -0.70906 Alpha occ. eigenvalues -- -0.64455 -0.63603 -0.60967 -0.59832 -0.55515 Alpha occ. eigenvalues -- -0.54733 -0.52696 -0.51754 -0.50283 -0.49157 Alpha occ. eigenvalues -- -0.47133 -0.46577 -0.44989 -0.42836 -0.40724 Alpha occ. eigenvalues -- -0.39803 -0.38633 -0.35667 -0.32538 Alpha virt. eigenvalues -- -0.00805 0.00161 0.01672 0.03458 0.04156 Alpha virt. eigenvalues -- 0.06694 0.11401 0.11718 0.12861 0.13708 Alpha virt. eigenvalues -- 0.13837 0.15064 0.18266 0.19068 0.20045 Alpha virt. eigenvalues -- 0.20287 0.20472 0.20590 0.20763 0.20978 Alpha virt. eigenvalues -- 0.21174 0.21656 0.22454 0.22640 0.22779 Alpha virt. eigenvalues -- 0.23071 0.23872 0.26540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.839768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.032678 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.913790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.405199 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851041 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.820128 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.326422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.346138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838707 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843738 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839372 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839557 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812309 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.578054 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.669688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.851020 Mulliken charges: 1 1 C -0.096171 2 C -0.261451 3 C 0.160232 4 C -0.032678 5 C 0.086210 6 C -0.405199 7 H 0.165228 8 H 0.148959 9 H 0.179872 10 C -0.326422 11 C -0.346138 12 H 0.161293 13 H 0.156262 14 H 0.160628 15 H 0.160443 16 S 1.187691 17 O -0.578054 18 O -0.669688 19 H 0.148980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052789 2 C -0.096224 3 C 0.309212 4 C -0.032678 5 C 0.086210 6 C -0.225326 10 C -0.008867 11 C -0.025067 16 S 1.187691 17 O -0.578054 18 O -0.669688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2721 Y= -1.7160 Z= 3.3232 Tot= 3.7500 N-N= 3.540070190249D+02 E-N=-6.361428973297D+02 KE=-3.455763236537D+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 -0.001565181 -0.000079799 -0.000409089 2 6 -0.002895948 0.000648123 0.001004065 3 6 0.005058556 0.003938013 -0.005261231 4 6 0.000701161 0.000114532 0.001162926 5 6 0.002641652 0.000258847 0.001553687 6 6 -0.005037574 -0.006114837 0.010963745 7 1 0.000797131 0.000025994 0.000221826 8 1 0.001209564 -0.000143416 0.000274209 9 1 0.000910030 0.000542086 -0.001074352 10 6 0.000054534 -0.001114841 0.000485180 11 6 0.001252657 -0.000638959 0.002429533 12 1 -0.000298761 0.000202056 -0.000348029 13 1 -0.000026526 0.000371060 -0.000161958 14 1 -0.000400037 -0.000054814 -0.000859964 15 1 -0.000699393 0.000065257 -0.000871419 16 16 0.012378724 0.005916701 0.002302235 17 8 -0.005987000 -0.005505985 0.002543291 18 8 -0.007787540 0.001555339 -0.013731178 19 1 -0.000306050 0.000014647 -0.000223477 ------------------------------------------------------------------- Cartesian Forces: Max 0.013731178 RMS 0.003769405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020927784 RMS 0.003080204 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 --- 0.00851 0.01183 0.01269 0.01320 0.01775 Eigenvalues --- 0.01953 0.02061 0.02937 0.02937 0.02977 Eigenvalues --- 0.02977 0.04927 0.05116 0.05521 0.07336 Eigenvalues --- 0.08001 0.08271 0.10549 0.11547 0.12809 Eigenvalues --- 0.13683 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18054 0.20653 0.21595 Eigenvalues --- 0.24997 0.24999 0.28036 0.28959 0.29912 Eigenvalues --- 0.31055 0.32010 0.32815 0.33174 0.34184 Eigenvalues --- 0.35537 0.35808 0.35819 0.35906 0.36002 Eigenvalues --- 0.36014 0.37189 0.51649 0.58137 0.58829 Eigenvalues --- 0.93186 RFO step: Lambda=-7.00930859D-03 EMin= 8.50535979D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04260886 RMS(Int)= 0.00245251 Iteration 2 RMS(Cart)= 0.00213587 RMS(Int)= 0.00057577 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00057577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 -0.00130 0.00000 0.00011 -0.00020 2.53805 R2 2.82298 -0.00144 0.00000 -0.00094 -0.00089 2.82209 R3 2.04811 -0.00031 0.00000 -0.00085 -0.00085 2.04726 R4 2.84932 0.00242 0.00000 0.00766 0.00734 2.85665 R5 2.04078 0.00002 0.00000 0.00006 0.00006 2.04084 R6 2.89131 -0.00082 0.00000 -0.00003 0.00002 2.89133 R7 2.73378 0.00057 0.00000 0.00086 0.00065 2.73443 R8 2.09377 -0.00002 0.00000 -0.00007 -0.00007 2.09370 R9 2.80682 0.00001 0.00000 -0.00080 -0.00078 2.80604 R10 2.51879 -0.00011 0.00000 -0.00018 -0.00018 2.51861 R11 2.84728 0.00279 0.00000 0.00519 0.00514 2.85242 R12 2.52446 -0.00052 0.00000 -0.00088 -0.00088 2.52358 R13 2.08746 -0.00013 0.00000 -0.00037 -0.00037 2.08709 R14 3.55428 0.00602 0.00000 0.02603 0.02642 3.58069 R15 2.04383 -0.00006 0.00000 -0.00017 -0.00017 2.04366 R16 2.04365 -0.00032 0.00000 -0.00087 -0.00087 2.04279 R17 2.04228 -0.00006 0.00000 -0.00015 -0.00015 2.04213 R18 2.04059 0.00007 0.00000 0.00018 0.00018 2.04077 R19 3.20683 0.00122 0.00000 0.00085 0.00108 3.20791 R20 2.75198 0.00751 0.00000 0.00799 0.00799 2.75998 A1 2.02697 -0.00090 0.00000 -0.00251 -0.00259 2.02439 A2 2.18566 0.00017 0.00000 0.00008 -0.00013 2.18554 A3 2.06985 0.00076 0.00000 0.00360 0.00339 2.07324 A4 2.00911 0.00126 0.00000 0.00245 0.00215 2.01127 A5 2.19464 -0.00049 0.00000 -0.00020 -0.00009 2.19455 A6 2.07903 -0.00076 0.00000 -0.00191 -0.00180 2.07724 A7 1.89179 -0.00075 0.00000 -0.00227 -0.00198 1.88982 A8 1.90227 -0.00288 0.00000 -0.01789 -0.01821 1.88406 A9 2.00653 -0.00030 0.00000 -0.00389 -0.00409 2.00244 A10 1.85248 0.00467 0.00000 0.03327 0.03305 1.88552 A11 1.99791 0.00040 0.00000 0.00040 0.00039 1.99829 A12 1.80291 -0.00088 0.00000 -0.00761 -0.00749 1.79542 A13 1.95378 -0.00090 0.00000 0.00223 0.00191 1.95569 A14 2.13642 0.00007 0.00000 -0.00265 -0.00251 2.13391 A15 2.19296 0.00084 0.00000 0.00036 0.00051 2.19347 A16 1.96575 0.00068 0.00000 0.00047 0.00000 1.96575 A17 2.17906 -0.00044 0.00000 -0.00070 -0.00057 2.17849 A18 2.13830 -0.00025 0.00000 -0.00001 0.00011 2.13842 A19 1.94051 -0.00064 0.00000 -0.00741 -0.00730 1.93321 A20 1.97861 0.00057 0.00000 0.01000 0.00969 1.98831 A21 1.82092 0.00087 0.00000 0.00179 0.00203 1.82296 A22 1.98306 -0.00066 0.00000 -0.00911 -0.00893 1.97413 A23 1.79841 0.00006 0.00000 0.00240 0.00208 1.80049 A24 1.92650 -0.00012 0.00000 0.00276 0.00280 1.92930 A25 2.15707 -0.00040 0.00000 -0.00239 -0.00242 2.15465 A26 2.15405 0.00033 0.00000 0.00195 0.00192 2.15597 A27 1.97206 0.00007 0.00000 0.00044 0.00041 1.97247 A28 2.15440 0.00000 0.00000 0.00006 -0.00021 2.15418 A29 2.15883 -0.00032 0.00000 -0.00186 -0.00213 2.15670 A30 1.96994 0.00033 0.00000 0.00207 0.00180 1.97174 A31 1.68761 -0.00127 0.00000 0.00730 0.00610 1.69371 A32 1.71363 0.02093 0.00000 0.14359 0.14241 1.85604 A33 1.94714 -0.00017 0.00000 0.02518 0.02064 1.96778 A34 2.04339 0.00065 0.00000 -0.00868 -0.00940 2.03399 D1 0.00173 -0.00036 0.00000 -0.01688 -0.01686 -0.01513 D2 -3.10896 -0.00064 0.00000 -0.03014 -0.02996 -3.13891 D3 3.10261 0.00057 0.00000 0.01742 0.01726 3.11987 D4 -0.00807 0.00029 0.00000 0.00416 0.00416 -0.00392 D5 -0.88478 0.00005 0.00000 0.00047 0.00039 -0.88438 D6 3.13891 0.00104 0.00000 0.01104 0.01090 -3.13337 D7 1.04230 0.00030 0.00000 0.00105 0.00076 1.04306 D8 2.29469 -0.00080 0.00000 -0.03137 -0.03134 2.26335 D9 0.03520 0.00018 0.00000 -0.02080 -0.02082 0.01437 D10 -2.06142 -0.00055 0.00000 -0.03078 -0.03096 -2.09239 D11 0.91295 0.00141 0.00000 0.01025 0.01031 0.92326 D12 -1.09596 -0.00218 0.00000 -0.01841 -0.01798 -1.11394 D13 -3.10970 0.00106 0.00000 0.00563 0.00580 -3.10389 D14 -2.25736 0.00168 0.00000 0.02259 0.02249 -2.23487 D15 2.01691 -0.00191 0.00000 -0.00607 -0.00580 2.01112 D16 0.00318 0.00132 0.00000 0.01797 0.01799 0.02117 D17 -0.94651 0.00052 0.00000 0.02155 0.02152 -0.92500 D18 2.18763 0.00045 0.00000 0.01364 0.01362 2.20125 D19 1.09468 -0.00078 0.00000 0.01692 0.01658 1.11126 D20 -2.05436 -0.00084 0.00000 0.00900 0.00868 -2.04568 D21 3.07134 0.00126 0.00000 0.02852 0.02849 3.09983 D22 -0.07770 0.00119 0.00000 0.02060 0.02060 -0.05711 D23 0.92535 0.00506 0.00000 0.06616 0.06624 0.99158 D24 -1.10882 0.00489 0.00000 0.06006 0.06041 -1.04841 D25 3.06662 0.00277 0.00000 0.04836 0.04861 3.11522 D26 0.10802 -0.00036 0.00000 -0.03571 -0.03589 0.07212 D27 -3.02137 0.00027 0.00000 -0.01389 -0.01402 -3.03539 D28 -3.02584 -0.00029 0.00000 -0.02747 -0.02766 -3.05349 D29 0.12796 0.00034 0.00000 -0.00566 -0.00578 0.12218 D30 -3.13204 -0.00033 0.00000 -0.00568 -0.00569 -3.13773 D31 0.01030 0.00023 0.00000 0.00968 0.00967 0.01997 D32 0.00105 -0.00042 0.00000 -0.01471 -0.01470 -0.01365 D33 -3.13979 0.00015 0.00000 0.00065 0.00066 -3.13914 D34 0.78962 0.00136 0.00000 0.03102 0.03110 0.82072 D35 3.04676 0.00103 0.00000 0.03054 0.03054 3.07730 D36 -1.15186 0.00059 0.00000 0.03072 0.03065 -1.12122 D37 -2.36385 0.00075 0.00000 0.00979 0.00980 -2.35405 D38 -0.10671 0.00042 0.00000 0.00930 0.00924 -0.09747 D39 1.97785 -0.00002 0.00000 0.00948 0.00934 1.98720 D40 -0.00185 0.00046 0.00000 0.00991 0.00987 0.00803 D41 -3.13554 -0.00125 0.00000 -0.03688 -0.03691 3.11074 D42 -3.13008 0.00113 0.00000 0.03379 0.03382 -3.09626 D43 0.01941 -0.00057 0.00000 -0.01300 -0.01296 0.00645 D44 -1.00746 0.00254 0.00000 0.03822 0.03893 -0.96853 D45 -2.97968 -0.00097 0.00000 -0.01623 -0.01771 -2.99739 D46 1.02116 0.00220 0.00000 0.03171 0.03250 1.05366 D47 -0.95106 -0.00131 0.00000 -0.02275 -0.02414 -0.97519 D48 -3.13873 0.00140 0.00000 0.02374 0.02457 -3.11416 D49 1.17223 -0.00211 0.00000 -0.03071 -0.03206 1.14017 D50 0.06780 -0.00644 0.00000 -0.07134 -0.07170 -0.00390 D51 1.84045 0.01587 0.00000 0.09389 0.09388 1.93433 Item Value Threshold Converged? Maximum Force 0.020928 0.000450 NO RMS Force 0.003080 0.000300 NO Maximum Displacement 0.272897 0.001800 NO RMS Displacement 0.042492 0.001200 NO Predicted change in Energy=-3.807742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548835 -0.120043 1.718808 2 6 0 -0.170642 -1.351898 1.340175 3 6 0 0.402866 -1.449692 -0.055061 4 6 0 1.529882 -0.422916 -0.183691 5 6 0 1.087887 0.941279 0.201682 6 6 0 -0.329701 0.967871 0.719496 7 1 0 -0.258589 -2.249321 1.934498 8 1 0 -0.996053 0.130545 2.673209 9 1 0 -0.644888 1.967052 1.068902 10 6 0 2.756803 -0.759209 -0.581068 11 6 0 1.827247 2.046242 0.076174 12 1 0 3.568131 -0.050400 -0.675372 13 1 0 3.040514 -1.765373 -0.856197 14 1 0 2.828453 2.049551 -0.330489 15 1 0 1.475261 3.033155 0.337633 16 16 0 -1.349358 0.438220 -0.787194 17 8 0 -0.639668 -1.090215 -0.991919 18 8 0 -1.008680 1.367444 -1.861248 19 1 0 0.677202 -2.475077 -0.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343078 0.000000 3 C 2.412532 1.511675 0.000000 4 C 2.834132 2.465150 1.530026 0.000000 5 C 2.471222 2.852845 2.500382 1.484891 0.000000 6 C 1.493386 2.406631 2.642196 2.491603 1.509435 7 H 2.159766 1.079964 2.243943 3.319806 3.872413 8 H 1.083365 2.157758 3.449287 3.853382 3.332949 9 H 2.188052 3.363619 3.746361 3.465626 2.192440 10 C 4.077402 3.551393 2.508878 1.332792 2.507915 11 C 3.610652 4.139640 3.777253 2.500540 1.335421 12 H 4.763020 4.442382 3.515922 2.129549 2.811452 13 H 4.713935 3.912357 2.774646 2.129897 3.501118 14 H 4.506976 4.832758 4.266618 2.796592 2.130972 15 H 3.993403 4.789862 4.626030 3.495596 2.131780 16 S 2.689339 3.019867 2.677782 3.065257 2.677893 17 O 2.880542 2.393141 1.446997 2.409453 2.921659 18 O 3.903957 4.283252 3.631945 3.530423 2.972018 19 H 3.379860 2.216769 1.107937 2.230275 3.488550 6 7 8 9 10 6 C 0.000000 7 H 3.439711 0.000000 8 H 2.227585 2.598713 0.000000 9 H 1.104441 4.321607 2.463712 0.000000 10 C 3.768392 4.200131 5.046376 4.661159 0.000000 11 C 2.495831 5.124056 4.287833 2.665189 3.027639 12 H 4.263289 5.127423 5.663702 4.986195 1.081460 13 H 4.616468 4.348133 5.687274 5.587414 1.080997 14 H 3.499491 5.756761 5.227967 3.745557 2.820825 15 H 2.769315 5.784528 4.470733 2.483216 4.107114 16 S 1.894821 3.977470 3.491974 2.505733 4.282159 17 O 2.694575 3.170594 3.879488 3.686989 3.437205 18 O 2.698316 5.296350 4.700147 3.012914 4.510031 19 H 3.749731 2.499900 4.343521 4.853704 2.704144 11 12 13 14 15 11 C 0.000000 12 H 2.826908 0.000000 13 H 4.107279 1.803389 0.000000 14 H 1.080647 2.252967 3.856810 0.000000 15 H 1.079931 3.861942 5.186629 1.801386 0.000000 16 S 3.663600 4.942971 4.912389 4.501008 3.997174 17 O 4.130841 4.345916 3.744061 4.724773 4.821080 18 O 3.500980 4.935969 5.217341 4.187133 3.712094 19 H 4.686828 3.785259 2.514510 5.010181 5.610882 16 17 18 19 16 S 0.000000 17 O 1.697553 0.000000 18 O 1.460518 2.632868 0.000000 19 H 3.572969 2.008858 4.452321 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 -0.269661 -1.031887 1.693507 2 6 0 0.266528 -1.910678 0.830902 3 6 0 0.560478 -1.363559 -0.547291 4 6 0 1.409260 -0.100174 -0.391065 5 6 0 0.786526 0.878790 0.535613 6 6 0 -0.476330 0.352665 1.173407 7 1 0 0.480562 -2.948537 1.039131 8 1 0 -0.560436 -1.255060 2.712979 9 1 0 -0.910964 1.048554 1.912747 10 6 0 2.575443 0.055419 -1.017279 11 6 0 1.248286 2.110348 0.766683 12 1 0 3.192253 0.938175 -0.918076 13 1 0 2.995978 -0.680819 -1.687845 14 1 0 2.127659 2.516076 0.287218 15 1 0 0.763430 2.816193 1.424672 16 16 0 -1.645722 0.134019 -0.301402 17 8 0 -0.697359 -0.985855 -1.154734 18 8 0 -1.718593 1.433401 -0.964280 19 1 0 0.967501 -2.104782 -1.263144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3687495 1.1177583 0.9529687 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 352.4588114045 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.003076 -0.021194 -0.004746 Ang= -2.51 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) = -0.320436466083E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9991 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 -0.000364633 0.000532536 -0.002071353 2 6 -0.001004101 0.000262761 0.000655173 3 6 0.001888250 0.001428116 -0.002652721 4 6 -0.001690292 -0.000611815 0.001422020 5 6 -0.000569648 -0.000162993 -0.000420455 6 6 -0.000810931 -0.002326990 -0.001287837 7 1 0.000164369 -0.000034095 -0.000111336 8 1 0.000220395 0.000053654 -0.000178400 9 1 -0.000218996 -0.000496468 -0.000847745 10 6 -0.000265474 -0.000402309 -0.000641526 11 6 -0.000243793 0.000230409 -0.000825553 12 1 0.000167243 0.000165395 0.000154038 13 1 0.000021584 -0.000015155 -0.000016494 14 1 0.000215206 -0.000054886 0.000429360 15 1 0.000180768 0.000043595 0.000522089 16 16 0.001609229 0.005901099 0.000322233 17 8 0.000727489 -0.000408809 0.002476747 18 8 -0.000480624 -0.003921048 0.003072820 19 1 0.000453960 -0.000182997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901099 RMS 0.001358522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866526 RMS 0.000780371 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-03 DEPred=-3.81D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8797D-01 Trust test= 8.66D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00846 0.01176 0.01260 0.01322 0.01782 Eigenvalues --- 0.01944 0.02069 0.02937 0.02968 0.02977 Eigenvalues --- 0.02990 0.04964 0.05139 0.05528 0.07223 Eigenvalues --- 0.08002 0.08436 0.10520 0.11696 0.12647 Eigenvalues --- 0.13117 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.18344 0.20396 0.22580 Eigenvalues --- 0.24978 0.24996 0.28086 0.28962 0.29877 Eigenvalues --- 0.31072 0.32074 0.32818 0.33183 0.34230 Eigenvalues --- 0.35537 0.35809 0.35819 0.35907 0.36002 Eigenvalues --- 0.36014 0.37262 0.51593 0.58142 0.58830 Eigenvalues --- 0.94562 RFO step: Lambda=-3.46165204D-04 EMin= 8.46493813D-03 Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.01708923 RMS(Int)= 0.00014321 Iteration 2 RMS(Cart)= 0.00015740 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53805 -0.00045 0.00000 -0.00073 -0.00074 2.53731 R2 2.82209 -0.00162 0.00001 -0.00454 -0.00453 2.81756 R3 2.04726 -0.00024 0.00001 -0.00070 -0.00070 2.04657 R4 2.85665 0.00014 -0.00006 0.00060 0.00053 2.85718 R5 2.04084 -0.00005 0.00000 -0.00012 -0.00012 2.04071 R6 2.89133 -0.00206 0.00000 -0.00627 -0.00627 2.88506 R7 2.73443 -0.00197 -0.00001 -0.00437 -0.00439 2.73004 R8 2.09370 0.00028 0.00000 0.00085 0.00085 2.09454 R9 2.80604 -0.00036 0.00001 -0.00156 -0.00155 2.80449 R10 2.51861 0.00014 0.00000 0.00023 0.00023 2.51884 R11 2.85242 -0.00049 -0.00004 -0.00221 -0.00225 2.85016 R12 2.52358 0.00025 0.00001 0.00038 0.00039 2.52397 R13 2.08709 -0.00065 0.00000 -0.00197 -0.00197 2.08512 R14 3.58069 -0.00389 -0.00022 -0.01784 -0.01805 3.56264 R15 2.04366 0.00022 0.00000 0.00060 0.00060 2.04426 R16 2.04279 0.00002 0.00001 0.00002 0.00002 2.04281 R17 2.04213 0.00004 0.00000 0.00009 0.00010 2.04222 R18 2.04077 0.00011 0.00000 0.00031 0.00030 2.04108 R19 3.20791 0.00043 -0.00001 0.00168 0.00167 3.20958 R20 2.75998 -0.00487 -0.00007 -0.00471 -0.00477 2.75521 A1 2.02439 0.00042 0.00002 0.00210 0.00206 2.02645 A2 2.18554 -0.00012 0.00000 -0.00054 -0.00057 2.18497 A3 2.07324 -0.00030 -0.00003 -0.00147 -0.00152 2.07173 A4 2.01127 -0.00044 -0.00002 -0.00244 -0.00251 2.00876 A5 2.19455 0.00039 0.00000 0.00229 0.00230 2.19686 A6 2.07724 0.00006 0.00002 0.00009 0.00012 2.07735 A7 1.88982 0.00031 0.00002 0.00163 0.00165 1.89147 A8 1.88406 -0.00131 0.00015 -0.01289 -0.01275 1.87131 A9 2.00244 0.00015 0.00003 0.00146 0.00151 2.00394 A10 1.88552 0.00043 -0.00028 0.00579 0.00548 1.89100 A11 1.99829 -0.00022 0.00000 -0.00076 -0.00077 1.99752 A12 1.79542 0.00057 0.00006 0.00419 0.00428 1.79970 A13 1.95569 0.00016 -0.00002 0.00219 0.00212 1.95781 A14 2.13391 -0.00039 0.00002 -0.00236 -0.00232 2.13159 A15 2.19347 0.00023 0.00000 0.00025 0.00026 2.19373 A16 1.96575 -0.00009 0.00000 -0.00098 -0.00103 1.96472 A17 2.17849 0.00009 0.00000 0.00079 0.00080 2.17929 A18 2.13842 0.00000 0.00000 0.00047 0.00048 2.13890 A19 1.93321 0.00007 0.00006 0.00146 0.00153 1.93473 A20 1.98831 0.00032 -0.00008 0.00306 0.00297 1.99127 A21 1.82296 -0.00036 -0.00002 -0.00029 -0.00033 1.82263 A22 1.97413 -0.00013 0.00008 -0.00025 -0.00017 1.97395 A23 1.80049 0.00067 -0.00002 0.00250 0.00247 1.80295 A24 1.92930 -0.00058 -0.00002 -0.00681 -0.00681 1.92249 A25 2.15465 -0.00010 0.00002 -0.00076 -0.00074 2.15391 A26 2.15597 0.00007 -0.00002 0.00056 0.00054 2.15651 A27 1.97247 0.00003 0.00000 0.00024 0.00024 1.97270 A28 2.15418 0.00001 0.00000 0.00024 0.00016 2.15434 A29 2.15670 0.00004 0.00002 0.00036 0.00029 2.15699 A30 1.97174 -0.00002 -0.00002 0.00017 0.00007 1.97180 A31 1.69371 -0.00022 -0.00005 -0.00225 -0.00240 1.69131 A32 1.85604 0.00060 -0.00120 0.00985 0.00870 1.86474 A33 1.96778 -0.00102 -0.00017 -0.01027 -0.01039 1.95740 A34 2.03399 0.00037 0.00008 0.00370 0.00360 2.03759 D1 -0.01513 0.00009 0.00014 -0.01584 -0.01570 -0.03083 D2 -3.13891 -0.00011 0.00025 -0.01102 -0.01076 3.13352 D3 3.11987 0.00040 -0.00015 0.00073 0.00058 3.12045 D4 -0.00392 0.00020 -0.00004 0.00555 0.00552 0.00161 D5 -0.88438 0.00027 0.00000 0.01059 0.01059 -0.87379 D6 -3.13337 0.00011 -0.00009 0.00708 0.00697 -3.12640 D7 1.04306 0.00088 -0.00001 0.01393 0.01390 1.05695 D8 2.26335 -0.00002 0.00026 -0.00486 -0.00458 2.25878 D9 0.01437 -0.00018 0.00018 -0.00837 -0.00820 0.00617 D10 -2.09239 0.00059 0.00026 -0.00152 -0.00127 -2.09366 D11 0.92326 -0.00014 -0.00009 0.00733 0.00723 0.93049 D12 -1.11394 -0.00011 0.00015 0.00651 0.00669 -1.10725 D13 -3.10389 -0.00005 -0.00005 0.00887 0.00882 -3.09507 D14 -2.23487 0.00005 -0.00019 0.00288 0.00268 -2.23219 D15 2.01112 0.00008 0.00005 0.00206 0.00214 2.01326 D16 0.02117 0.00014 -0.00015 0.00442 0.00427 0.02544 D17 -0.92500 0.00031 -0.00018 0.00939 0.00921 -0.91579 D18 2.20125 0.00046 -0.00011 0.01435 0.01424 2.21549 D19 1.11126 -0.00085 -0.00014 -0.00186 -0.00204 1.10922 D20 -2.04568 -0.00069 -0.00007 0.00310 0.00299 -2.04269 D21 3.09983 0.00001 -0.00024 0.00661 0.00636 3.10619 D22 -0.05711 0.00016 -0.00017 0.01157 0.01139 -0.04572 D23 0.99158 0.00045 -0.00056 0.02448 0.02390 1.01548 D24 -1.04841 0.00055 -0.00051 0.02633 0.02584 -1.02256 D25 3.11522 0.00031 -0.00041 0.02231 0.02188 3.13711 D26 0.07212 -0.00014 0.00030 -0.01446 -0.01417 0.05796 D27 -3.03539 -0.00021 0.00012 -0.02356 -0.02344 -3.05883 D28 -3.05349 -0.00029 0.00023 -0.01960 -0.01939 -3.07288 D29 0.12218 -0.00036 0.00005 -0.02869 -0.02865 0.09353 D30 -3.13773 0.00005 0.00005 0.00112 0.00117 -3.13656 D31 0.01997 -0.00008 -0.00008 -0.00234 -0.00242 0.01755 D32 -0.01365 0.00022 0.00012 0.00679 0.00691 -0.00674 D33 -3.13914 0.00009 -0.00001 0.00333 0.00333 -3.13581 D34 0.82072 -0.00002 -0.00026 0.00699 0.00673 0.82745 D35 3.07730 0.00038 -0.00026 0.01224 0.01199 3.08929 D36 -1.12122 0.00003 -0.00026 0.00549 0.00526 -1.11596 D37 -2.35405 0.00005 -0.00008 0.01585 0.01576 -2.33829 D38 -0.09747 0.00045 -0.00008 0.02110 0.02102 -0.07645 D39 1.98720 0.00010 -0.00008 0.01435 0.01429 2.00149 D40 0.00803 -0.00037 -0.00008 -0.00749 -0.00758 0.00045 D41 3.11074 0.00050 0.00031 0.01895 0.01926 3.12999 D42 -3.09626 -0.00045 -0.00028 -0.01742 -0.01771 -3.11397 D43 0.00645 0.00043 0.00011 0.00902 0.00913 0.01558 D44 -0.96853 -0.00046 -0.00033 0.01248 0.01212 -0.95642 D45 -2.99739 0.00056 0.00015 0.02166 0.02183 -2.97556 D46 1.05366 -0.00026 -0.00027 0.01498 0.01466 1.06832 D47 -0.97519 0.00076 0.00020 0.02416 0.02438 -0.95082 D48 -3.11416 -0.00031 -0.00021 0.01273 0.01248 -3.10168 D49 1.14017 0.00071 0.00027 0.02191 0.02220 1.16237 D50 -0.00390 -0.00033 0.00060 -0.02802 -0.02745 -0.03135 D51 1.93433 -0.00006 -0.00079 -0.02109 -0.02191 1.91243 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.064057 0.001800 NO RMS Displacement 0.017111 0.001200 NO Predicted change in Energy=-1.766131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556869 -0.115260 1.711967 2 6 0 -0.166139 -1.346676 1.346239 3 6 0 0.405905 -1.449780 -0.049520 4 6 0 1.525574 -0.421174 -0.187896 5 6 0 1.085150 0.941833 0.200311 6 6 0 -0.333346 0.968000 0.712150 7 1 0 -0.246479 -2.240512 1.946892 8 1 0 -1.004698 0.140298 2.664343 9 1 0 -0.652354 1.967929 1.052542 10 6 0 2.747842 -0.755094 -0.601686 11 6 0 1.830216 2.044954 0.091236 12 1 0 3.557271 -0.044583 -0.702889 13 1 0 3.030182 -1.760401 -0.881369 14 1 0 2.838927 2.046259 -0.296592 15 1 0 1.484746 3.029371 0.370829 16 16 0 -1.345541 0.439026 -0.787812 17 8 0 -0.649857 -1.099490 -0.971336 18 8 0 -0.986705 1.338190 -1.877986 19 1 0 0.684006 -2.475675 -0.363711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342688 0.000000 3 C 2.410542 1.511956 0.000000 4 C 2.835424 2.464147 1.526708 0.000000 5 C 2.469570 2.848886 2.498720 1.484071 0.000000 6 C 1.490990 2.405775 2.640511 2.489070 1.508242 7 H 2.160607 1.079898 2.244220 3.317752 3.866665 8 H 1.082996 2.156773 3.447202 3.853932 3.328870 9 H 2.187153 3.362926 3.743687 3.462639 2.190455 10 C 4.084543 3.554668 2.504425 1.332915 2.507450 11 C 3.604369 4.130814 3.776459 2.500502 1.335627 12 H 4.771024 4.445015 3.511777 2.129514 2.810724 13 H 4.722162 3.917892 2.770431 2.130324 3.500750 14 H 4.498656 4.820925 4.266489 2.797308 2.131291 15 H 3.981903 4.777723 4.626379 3.495726 2.132269 16 S 2.679203 3.022233 2.679594 3.056656 2.671602 17 O 2.859628 2.380387 1.444674 2.409646 2.924039 18 O 3.896799 4.275215 3.613230 3.501902 2.961250 19 H 3.379315 2.218404 1.108385 2.227133 3.486889 6 7 8 9 10 6 C 0.000000 7 H 3.438994 0.000000 8 H 2.224154 2.599593 0.000000 9 H 1.103399 4.321524 2.462171 0.000000 10 C 3.766820 4.203293 5.054723 4.659684 0.000000 11 C 2.495269 5.110904 4.276136 2.663306 3.026953 12 H 4.261990 5.129518 5.673094 4.985247 1.081778 13 H 4.614846 4.355006 5.697806 5.585833 1.081010 14 H 3.499073 5.738410 5.212799 3.743707 2.819389 15 H 2.769694 5.766522 4.450200 2.481650 4.106504 16 S 1.885269 3.983273 3.481779 2.490975 4.268061 17 O 2.684925 3.159225 3.857609 3.674935 3.435056 18 O 2.696799 5.290060 4.697661 3.016017 4.467395 19 H 3.748517 2.501998 4.343288 4.851520 2.697489 11 12 13 14 15 11 C 0.000000 12 H 2.824804 0.000000 13 H 4.106898 1.803805 0.000000 14 H 1.080698 2.247824 3.856061 0.000000 15 H 1.080092 3.859718 5.186357 1.801601 0.000000 16 S 3.665674 4.927337 4.898284 4.509353 4.007850 17 O 4.143351 4.345667 3.739999 4.745801 4.837916 18 O 3.508903 4.892917 5.170097 4.199718 3.745041 19 H 4.685815 3.779008 2.506816 5.009598 5.611263 16 17 18 19 16 S 0.000000 17 O 1.698437 0.000000 18 O 1.457992 2.622549 0.000000 19 H 3.576926 2.010544 4.430561 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 -0.300260 -1.022980 1.689666 2 6 0 0.232995 -1.911738 0.836109 3 6 0 0.536800 -1.373103 -0.543596 4 6 0 1.400831 -0.123480 -0.392837 5 6 0 0.799763 0.864195 0.537583 6 6 0 -0.474955 0.363258 1.169208 7 1 0 0.434645 -2.951081 1.048910 8 1 0 -0.597053 -1.237097 2.708954 9 1 0 -0.901338 1.069183 1.902255 10 6 0 2.561663 0.017189 -1.032637 11 6 0 1.294501 2.080023 0.784356 12 1 0 3.192146 0.891082 -0.937526 13 1 0 2.965281 -0.723933 -1.708221 14 1 0 2.192750 2.462666 0.321062 15 1 0 0.833837 2.787003 1.458572 16 16 0 -1.640288 0.170019 -0.300110 17 8 0 -0.721718 -0.986708 -1.138501 18 8 0 -1.667934 1.454629 -0.989132 19 1 0 0.933521 -2.121662 -1.258291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3678505 1.1216283 0.9583535 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 352.7594612823 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000602 0.000562 0.009753 Ang= 1.12 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) = -0.322592362541E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 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 0.000664966 0.000017148 0.000493631 2 6 -0.000752120 -0.000570912 0.001152232 3 6 0.000676916 0.000057836 -0.001407275 4 6 -0.000306246 -0.000099293 0.000315965 5 6 0.000894632 0.000506187 -0.000015776 6 6 -0.001169882 -0.000397059 -0.001765113 7 1 -0.000023600 0.000037002 -0.000062735 8 1 -0.000236277 -0.000027376 0.000031000 9 1 -0.000127887 0.000334056 0.000101662 10 6 0.000247116 -0.000132028 -0.000343843 11 6 0.000250232 -0.000060572 0.000788584 12 1 0.000072384 0.000073180 -0.000004020 13 1 0.000004043 0.000003963 -0.000022825 14 1 -0.000091542 0.000021937 -0.000197281 15 1 -0.000039829 0.000002987 -0.000180002 16 16 -0.000255655 0.002860984 -0.000641314 17 8 0.000143526 -0.000680057 0.000183957 18 8 -0.000122302 -0.001882871 0.001552381 19 1 0.000171524 -0.000065111 0.000020774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860984 RMS 0.000696004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352046 RMS 0.000339786 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-04 DEPred=-1.77D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2104D-01 Trust test= 1.22D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00653 0.01149 0.01252 0.01344 0.01782 Eigenvalues --- 0.01901 0.02109 0.02936 0.02975 0.02977 Eigenvalues --- 0.03239 0.04950 0.05220 0.05586 0.07254 Eigenvalues --- 0.07985 0.08450 0.10332 0.10656 0.12342 Eigenvalues --- 0.13315 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.18037 0.20477 0.22104 Eigenvalues --- 0.24986 0.25011 0.27940 0.28853 0.29769 Eigenvalues --- 0.31591 0.32381 0.32808 0.33306 0.35465 Eigenvalues --- 0.35792 0.35819 0.35900 0.35953 0.36002 Eigenvalues --- 0.36074 0.38632 0.51833 0.58146 0.58887 Eigenvalues --- 0.90601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.74004093D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31081 -0.31081 Iteration 1 RMS(Cart)= 0.01864357 RMS(Int)= 0.00013077 Iteration 2 RMS(Cart)= 0.00014901 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53731 0.00029 -0.00023 0.00078 0.00055 2.53786 R2 2.81756 0.00067 -0.00141 0.00285 0.00145 2.81901 R3 2.04657 0.00012 -0.00022 0.00044 0.00022 2.04679 R4 2.85718 0.00114 0.00016 0.00496 0.00511 2.86230 R5 2.04071 -0.00006 -0.00004 -0.00023 -0.00027 2.04045 R6 2.88506 0.00016 -0.00195 0.00172 -0.00023 2.88483 R7 2.73004 -0.00002 -0.00136 -0.00018 -0.00155 2.72848 R8 2.09454 0.00010 0.00026 0.00036 0.00062 2.09517 R9 2.80449 0.00028 -0.00048 0.00112 0.00063 2.80511 R10 2.51884 0.00043 0.00007 0.00094 0.00101 2.51985 R11 2.85016 0.00078 -0.00070 0.00267 0.00196 2.85212 R12 2.52397 0.00000 0.00012 -0.00003 0.00009 2.52406 R13 2.08512 0.00037 -0.00061 0.00152 0.00091 2.08603 R14 3.56264 -0.00069 -0.00561 -0.00285 -0.00844 3.55420 R15 2.04426 0.00010 0.00019 0.00035 0.00054 2.04480 R16 2.04281 0.00000 0.00001 -0.00001 0.00000 2.04281 R17 2.04222 -0.00001 0.00003 -0.00006 -0.00003 2.04219 R18 2.04108 -0.00003 0.00009 -0.00012 -0.00002 2.04105 R19 3.20958 0.00082 0.00052 0.00275 0.00327 3.21285 R20 2.75521 -0.00235 -0.00148 -0.00297 -0.00445 2.75075 A1 2.02645 0.00014 0.00064 0.00043 0.00103 2.02747 A2 2.18497 -0.00009 -0.00018 -0.00042 -0.00060 2.18437 A3 2.07173 -0.00005 -0.00047 0.00005 -0.00042 2.07131 A4 2.00876 -0.00030 -0.00078 -0.00197 -0.00280 2.00596 A5 2.19686 0.00017 0.00072 0.00108 0.00181 2.19867 A6 2.07735 0.00013 0.00004 0.00081 0.00086 2.07822 A7 1.89147 0.00007 0.00051 0.00214 0.00264 1.89411 A8 1.87131 -0.00032 -0.00396 -0.00483 -0.00881 1.86251 A9 2.00394 0.00000 0.00047 -0.00022 0.00026 2.00420 A10 1.89100 0.00020 0.00170 0.00261 0.00428 1.89528 A11 1.99752 -0.00008 -0.00024 -0.00084 -0.00107 1.99645 A12 1.79970 0.00013 0.00133 0.00088 0.00224 1.80194 A13 1.95781 0.00012 0.00066 0.00140 0.00195 1.95976 A14 2.13159 -0.00003 -0.00072 -0.00054 -0.00121 2.13038 A15 2.19373 -0.00008 0.00008 -0.00083 -0.00070 2.19303 A16 1.96472 -0.00010 -0.00032 -0.00178 -0.00222 1.96250 A17 2.17929 0.00008 0.00025 0.00102 0.00132 2.18061 A18 2.13890 0.00002 0.00015 0.00075 0.00095 2.13984 A19 1.93473 -0.00019 0.00047 -0.00459 -0.00414 1.93059 A20 1.99127 0.00004 0.00092 -0.00118 -0.00026 1.99101 A21 1.82263 -0.00002 -0.00010 0.00350 0.00339 1.82602 A22 1.97395 -0.00010 -0.00005 -0.00117 -0.00120 1.97275 A23 1.80295 0.00044 0.00077 0.00518 0.00592 1.80888 A24 1.92249 -0.00012 -0.00212 -0.00064 -0.00273 1.91976 A25 2.15391 -0.00002 -0.00023 -0.00019 -0.00042 2.15350 A26 2.15651 0.00002 0.00017 0.00018 0.00035 2.15686 A27 1.97270 0.00000 0.00007 -0.00001 0.00007 1.97277 A28 2.15434 -0.00003 0.00005 -0.00025 -0.00024 2.15410 A29 2.15699 0.00003 0.00009 0.00012 0.00017 2.15716 A30 1.97180 0.00000 0.00002 -0.00002 -0.00004 1.97176 A31 1.69131 -0.00004 -0.00075 -0.00086 -0.00172 1.68959 A32 1.86474 0.00009 0.00270 0.00253 0.00526 1.86999 A33 1.95740 -0.00054 -0.00323 -0.00818 -0.01139 1.94601 A34 2.03759 0.00008 0.00112 0.00022 0.00115 2.03874 D1 -0.03083 0.00018 -0.00488 -0.00098 -0.00585 -0.03668 D2 3.13352 0.00012 -0.00334 0.00319 -0.00013 3.13338 D3 3.12045 0.00003 0.00018 -0.00790 -0.00772 3.11273 D4 0.00161 -0.00003 0.00172 -0.00373 -0.00201 -0.00040 D5 -0.87379 -0.00024 0.00329 -0.00603 -0.00272 -0.87651 D6 -3.12640 0.00004 0.00217 0.00066 0.00281 -3.12358 D7 1.05695 0.00018 0.00432 -0.00023 0.00405 1.06101 D8 2.25878 -0.00010 -0.00142 0.00042 -0.00097 2.25781 D9 0.00617 0.00017 -0.00255 0.00711 0.00456 0.01073 D10 -2.09366 0.00031 -0.00040 0.00621 0.00580 -2.08786 D11 0.93049 0.00000 0.00225 -0.00060 0.00163 0.93212 D12 -1.10725 -0.00010 0.00208 -0.00220 -0.00007 -1.10732 D13 -3.09507 -0.00005 0.00274 -0.00007 0.00268 -3.09238 D14 -2.23219 0.00006 0.00083 -0.00445 -0.00364 -2.23583 D15 2.01326 -0.00004 0.00067 -0.00606 -0.00535 2.00791 D16 0.02544 0.00000 0.00133 -0.00392 -0.00259 0.02285 D17 -0.91579 -0.00001 0.00286 0.01159 0.01446 -0.90133 D18 2.21549 0.00006 0.00443 0.01445 0.01889 2.23438 D19 1.10922 -0.00025 -0.00063 0.00842 0.00775 1.11697 D20 -2.04269 -0.00018 0.00093 0.01127 0.01217 -2.03052 D21 3.10619 0.00000 0.00198 0.01072 0.01269 3.11888 D22 -0.04572 0.00007 0.00354 0.01358 0.01712 -0.02860 D23 1.01548 0.00018 0.00743 0.01449 0.02190 1.03738 D24 -1.02256 0.00017 0.00803 0.01319 0.02127 -1.00129 D25 3.13711 0.00010 0.00680 0.01245 0.01925 -3.12683 D26 0.05796 -0.00022 -0.00440 -0.01957 -0.02398 0.03398 D27 -3.05883 -0.00012 -0.00728 -0.01881 -0.02609 -3.08492 D28 -3.07288 -0.00030 -0.00603 -0.02255 -0.02859 -3.10147 D29 0.09353 -0.00019 -0.00891 -0.02179 -0.03071 0.06282 D30 -3.13656 -0.00004 0.00036 -0.00190 -0.00153 -3.13810 D31 0.01755 -0.00002 -0.00075 -0.00073 -0.00149 0.01606 D32 -0.00674 0.00004 0.00215 0.00137 0.00352 -0.00321 D33 -3.13581 0.00006 0.00103 0.00254 0.00357 -3.13224 D34 0.82745 0.00032 0.00209 0.01719 0.01927 0.84672 D35 3.08929 0.00013 0.00373 0.01059 0.01432 3.10362 D36 -1.11596 0.00020 0.00163 0.01244 0.01410 -1.10185 D37 -2.33829 0.00022 0.00490 0.01646 0.02133 -2.31696 D38 -0.07645 0.00003 0.00653 0.00986 0.01639 -0.06006 D39 2.00149 0.00010 0.00444 0.01171 0.01617 2.01766 D40 0.00045 0.00013 -0.00236 0.00881 0.00646 0.00690 D41 3.12999 -0.00021 0.00599 -0.00839 -0.00240 3.12759 D42 -3.11397 0.00024 -0.00550 0.00968 0.00417 -3.10979 D43 0.01558 -0.00010 0.00284 -0.00753 -0.00469 0.01090 D44 -0.95642 -0.00017 0.00377 0.00899 0.01272 -0.94369 D45 -2.97556 0.00041 0.00679 0.01747 0.02426 -2.95129 D46 1.06832 -0.00021 0.00456 0.00737 0.01188 1.08020 D47 -0.95082 0.00037 0.00758 0.01585 0.02342 -0.92740 D48 -3.10168 -0.00014 0.00388 0.00863 0.01248 -3.08920 D49 1.16237 0.00044 0.00690 0.01711 0.02402 1.18638 D50 -0.03135 -0.00002 -0.00853 -0.01562 -0.02417 -0.05552 D51 1.91243 -0.00010 -0.00681 -0.01557 -0.02239 1.89004 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.064498 0.001800 NO RMS Displacement 0.018655 0.001200 NO Predicted change in Energy=-6.228145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561804 -0.109355 1.710458 2 6 0 -0.164442 -1.342194 1.355769 3 6 0 0.408091 -1.450996 -0.042291 4 6 0 1.523123 -0.419043 -0.191436 5 6 0 1.086390 0.942981 0.205561 6 6 0 -0.337905 0.968902 0.704193 7 1 0 -0.243446 -2.232771 1.961166 8 1 0 -1.016903 0.150630 2.658313 9 1 0 -0.660436 1.970445 1.038012 10 6 0 2.739682 -0.749258 -0.626212 11 6 0 1.837936 2.043574 0.116647 12 1 0 3.546211 -0.036451 -0.737020 13 1 0 3.019481 -1.752737 -0.914868 14 1 0 2.849001 2.044696 -0.264954 15 1 0 1.493400 3.027078 0.400526 16 16 0 -1.342176 0.436082 -0.794125 17 8 0 -0.657987 -1.111990 -0.955122 18 8 0 -0.960582 1.305345 -1.897592 19 1 0 0.690200 -2.477724 -0.351314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342979 0.000000 3 C 2.410981 1.514662 0.000000 4 C 2.839019 2.468588 1.526587 0.000000 5 C 2.467523 2.847733 2.500530 1.484403 0.000000 6 C 1.491757 2.407447 2.640010 2.488366 1.509279 7 H 2.161736 1.079757 2.247112 3.323263 3.864714 8 H 1.083114 2.156811 3.448054 3.859706 3.326808 9 H 2.188031 3.364603 3.743670 3.462532 2.190904 10 C 4.095035 3.565635 2.503940 1.333450 2.507767 11 C 3.596400 4.124120 3.779119 2.501701 1.335677 12 H 4.782390 4.455746 3.511607 2.130005 2.810420 13 H 4.734833 3.932137 2.769801 2.131005 3.501299 14 H 4.491746 4.814416 4.269366 2.798815 2.131187 15 H 3.972027 4.769850 4.628945 3.496720 2.132400 16 S 2.679444 3.028427 2.681372 3.050313 2.674744 17 O 2.849534 2.374194 1.443851 2.412598 2.934782 18 O 3.895950 4.269386 3.593442 3.471782 2.957137 19 H 3.380472 2.221254 1.108715 2.226542 3.488309 6 7 8 9 10 6 C 0.000000 7 H 3.440874 0.000000 8 H 2.224677 2.600933 0.000000 9 H 1.103880 4.323554 2.462553 0.000000 10 C 3.767438 4.218340 5.070486 4.661248 0.000000 11 C 2.496881 5.101131 4.265373 2.663855 3.027359 12 H 4.263119 5.144466 5.690807 4.987409 1.082064 13 H 4.615270 4.375923 5.716889 5.587273 1.081008 14 H 3.500421 5.728487 5.203671 3.744247 2.819333 15 H 2.771639 5.754846 4.435445 2.482312 4.107082 16 S 1.880802 3.990190 3.479456 2.485109 4.253797 17 O 2.680651 3.151623 3.844469 3.670694 3.432770 18 O 2.696332 5.284181 4.700299 3.024933 4.419248 19 H 3.748376 2.505845 4.345146 4.851870 2.695095 11 12 13 14 15 11 C 0.000000 12 H 2.823731 0.000000 13 H 4.107560 1.804082 0.000000 14 H 1.080682 2.245020 3.856416 0.000000 15 H 1.080079 3.859177 5.187081 1.801553 0.000000 16 S 3.677859 4.911504 4.881553 4.520357 4.022555 17 O 4.163641 4.345070 3.733088 4.768644 4.857791 18 O 3.526165 4.843400 5.114540 4.210115 3.777267 19 H 4.688115 3.776954 2.503747 5.012001 5.613665 16 17 18 19 16 S 0.000000 17 O 1.700166 0.000000 18 O 1.455634 2.612149 0.000000 19 H 3.580070 2.011820 4.407683 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 -0.329393 -1.011506 1.692019 2 6 0 0.185178 -1.916140 0.843228 3 6 0 0.499242 -1.386856 -0.540760 4 6 0 1.390256 -0.155470 -0.398445 5 6 0 0.824916 0.842595 0.543737 6 6 0 -0.468542 0.378047 1.167504 7 1 0 0.361121 -2.959520 1.058352 8 1 0 -0.636657 -1.215884 2.710328 9 1 0 -0.877856 1.096555 1.898776 10 6 0 2.542076 -0.034990 -1.059416 11 6 0 1.363647 2.035865 0.808140 12 1 0 3.191338 0.826245 -0.972259 13 1 0 2.918597 -0.780786 -1.745419 14 1 0 2.273642 2.393309 0.347689 15 1 0 0.926606 2.751248 1.489164 16 16 0 -1.635527 0.217490 -0.298710 17 8 0 -0.757142 -0.980904 -1.125061 18 8 0 -1.606677 1.486607 -1.011017 19 1 0 0.877909 -2.145901 -1.254700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3628063 1.1222895 0.9631748 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 352.8205661086 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000211 -0.000698 0.013575 Ang= 1.56 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) = -0.323320391070E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 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 0.000544257 -0.000421799 0.000438611 2 6 -0.000127264 0.000028638 0.000087159 3 6 -0.000097205 -0.000015778 0.000296439 4 6 0.000053044 -0.000127988 0.000066377 5 6 0.000514454 0.000222709 -0.000127631 6 6 -0.000353291 0.000162350 -0.000874815 7 1 0.000042941 0.000151348 -0.000127875 8 1 -0.000055211 0.000010231 -0.000000340 9 1 0.000004105 0.000225216 0.000284175 10 6 -0.000195176 0.000158848 -0.000043982 11 6 -0.000211408 -0.000192244 0.000174254 12 1 -0.000045964 -0.000010764 -0.000022558 13 1 -0.000028833 0.000011747 0.000019864 14 1 0.000011519 -0.000020890 0.000074646 15 1 0.000037652 -0.000072373 0.000006575 16 16 -0.000411941 0.000275657 0.000180057 17 8 0.000156058 -0.000555647 -0.000570548 18 8 0.000161529 0.000006295 0.000001354 19 1 0.000000736 0.000164443 0.000138238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874815 RMS 0.000245603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477069 RMS 0.000124783 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.28D-05 DEPred=-6.23D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2081D-01 Trust test= 1.17D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00467 0.01156 0.01322 0.01343 0.01790 Eigenvalues --- 0.01899 0.02091 0.02939 0.02977 0.02983 Eigenvalues --- 0.03283 0.04955 0.05254 0.05535 0.07174 Eigenvalues --- 0.07901 0.08454 0.10581 0.11786 0.12268 Eigenvalues --- 0.13257 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.18205 0.20612 0.22042 Eigenvalues --- 0.24986 0.25044 0.27803 0.29043 0.30146 Eigenvalues --- 0.31781 0.32393 0.32905 0.33327 0.35382 Eigenvalues --- 0.35721 0.35819 0.35837 0.35909 0.36025 Eigenvalues --- 0.36042 0.39123 0.51873 0.58273 0.59173 Eigenvalues --- 0.91777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.44592531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18999 -0.17891 -0.01108 Iteration 1 RMS(Cart)= 0.01142357 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53786 -0.00021 0.00010 -0.00069 -0.00059 2.53727 R2 2.81901 0.00041 0.00023 0.00073 0.00096 2.81997 R3 2.04679 0.00003 0.00003 0.00001 0.00004 2.04683 R4 2.86230 -0.00006 0.00098 -0.00045 0.00053 2.86283 R5 2.04045 -0.00020 -0.00005 -0.00063 -0.00068 2.03976 R6 2.88483 -0.00003 -0.00011 -0.00049 -0.00060 2.88423 R7 2.72848 0.00026 -0.00034 0.00010 -0.00025 2.72824 R8 2.09517 -0.00019 0.00013 -0.00062 -0.00049 2.09468 R9 2.80511 -0.00012 0.00010 -0.00044 -0.00034 2.80478 R10 2.51985 -0.00027 0.00019 -0.00056 -0.00036 2.51949 R11 2.85212 0.00009 0.00035 0.00000 0.00035 2.85247 R12 2.52406 -0.00034 0.00002 -0.00065 -0.00063 2.52344 R13 2.08603 0.00029 0.00015 0.00078 0.00093 2.08696 R14 3.55420 0.00005 -0.00180 0.00000 -0.00181 3.55239 R15 2.04480 -0.00004 0.00011 -0.00010 0.00001 2.04481 R16 2.04281 -0.00002 0.00000 -0.00008 -0.00008 2.04273 R17 2.04219 -0.00002 0.00000 -0.00004 -0.00004 2.04215 R18 2.04105 -0.00008 0.00000 -0.00021 -0.00021 2.04084 R19 3.21285 0.00048 0.00064 0.00152 0.00216 3.21501 R20 2.75075 0.00005 -0.00090 -0.00012 -0.00102 2.74973 A1 2.02747 0.00001 0.00022 -0.00017 0.00003 2.02751 A2 2.18437 0.00001 -0.00012 0.00023 0.00012 2.18449 A3 2.07131 -0.00002 -0.00010 -0.00005 -0.00014 2.07117 A4 2.00596 0.00005 -0.00056 0.00012 -0.00045 2.00551 A5 2.19867 0.00001 0.00037 0.00026 0.00064 2.19930 A6 2.07822 -0.00006 0.00017 -0.00034 -0.00017 2.07805 A7 1.89411 -0.00013 0.00052 0.00056 0.00107 1.89518 A8 1.86251 0.00025 -0.00181 0.00113 -0.00069 1.86182 A9 2.00420 -0.00002 0.00007 -0.00088 -0.00081 2.00340 A10 1.89528 0.00001 0.00087 -0.00047 0.00040 1.89568 A11 1.99645 0.00001 -0.00021 -0.00065 -0.00085 1.99560 A12 1.80194 -0.00009 0.00047 0.00043 0.00091 1.80285 A13 1.95976 0.00015 0.00039 0.00071 0.00106 1.96082 A14 2.13038 0.00000 -0.00026 -0.00013 -0.00036 2.13002 A15 2.19303 -0.00015 -0.00013 -0.00057 -0.00069 2.19234 A16 1.96250 -0.00008 -0.00043 -0.00063 -0.00111 1.96139 A17 2.18061 0.00010 0.00026 0.00066 0.00093 2.18154 A18 2.13984 -0.00002 0.00019 0.00009 0.00029 2.14013 A19 1.93059 -0.00023 -0.00077 -0.00312 -0.00391 1.92669 A20 1.99101 -0.00003 -0.00002 -0.00146 -0.00148 1.98953 A21 1.82602 0.00010 0.00064 0.00170 0.00234 1.82837 A22 1.97275 0.00001 -0.00023 -0.00030 -0.00053 1.97222 A23 1.80888 0.00010 0.00115 0.00187 0.00302 1.81189 A24 1.91976 0.00008 -0.00059 0.00193 0.00134 1.92110 A25 2.15350 0.00000 -0.00009 -0.00004 -0.00013 2.15336 A26 2.15686 -0.00003 0.00007 -0.00017 -0.00010 2.15676 A27 1.97277 0.00003 0.00002 0.00021 0.00022 1.97299 A28 2.15410 -0.00001 -0.00004 -0.00006 -0.00011 2.15399 A29 2.15716 0.00001 0.00004 0.00011 0.00014 2.15730 A30 1.97176 0.00000 -0.00001 0.00005 0.00004 1.97180 A31 1.68959 0.00005 -0.00035 0.00074 0.00036 1.68994 A32 1.86999 -0.00021 0.00109 -0.00061 0.00048 1.87048 A33 1.94601 -0.00003 -0.00228 -0.00153 -0.00381 1.94220 A34 2.03874 -0.00023 0.00026 -0.00187 -0.00165 2.03710 D1 -0.03668 0.00006 -0.00128 0.00181 0.00053 -0.03615 D2 3.13338 0.00002 -0.00014 -0.00020 -0.00035 3.13304 D3 3.11273 -0.00002 -0.00146 0.00003 -0.00143 3.11130 D4 -0.00040 -0.00006 -0.00032 -0.00198 -0.00230 -0.00270 D5 -0.87651 -0.00016 -0.00040 -0.00430 -0.00469 -0.88120 D6 -3.12358 0.00005 0.00061 0.00007 0.00068 -3.12291 D7 1.06101 -0.00009 0.00092 -0.00262 -0.00171 1.05930 D8 2.25781 -0.00009 -0.00024 -0.00264 -0.00287 2.25494 D9 0.01073 0.00012 0.00078 0.00173 0.00250 0.01323 D10 -2.08786 -0.00002 0.00109 -0.00096 0.00012 -2.08775 D11 0.93212 0.00002 0.00039 -0.00164 -0.00126 0.93087 D12 -1.10732 -0.00006 0.00006 -0.00197 -0.00190 -1.10923 D13 -3.09238 -0.00010 0.00061 -0.00275 -0.00214 -3.09453 D14 -2.23583 0.00006 -0.00066 0.00024 -0.00043 -2.23626 D15 2.00791 -0.00001 -0.00099 -0.00009 -0.00108 2.00683 D16 0.02285 -0.00006 -0.00044 -0.00087 -0.00132 0.02153 D17 -0.90133 -0.00006 0.00285 0.00501 0.00787 -0.89346 D18 2.23438 -0.00007 0.00375 0.00696 0.01071 2.24509 D19 1.11697 0.00017 0.00145 0.00639 0.00784 1.12480 D20 -2.03052 0.00016 0.00235 0.00834 0.01068 -2.01983 D21 3.11888 0.00007 0.00248 0.00625 0.00873 3.12761 D22 -0.02860 0.00006 0.00338 0.00820 0.01157 -0.01703 D23 1.03738 -0.00009 0.00443 0.00154 0.00596 1.04334 D24 -1.00129 -0.00008 0.00433 0.00052 0.00487 -0.99642 D25 -3.12683 -0.00004 0.00390 0.00127 0.00517 -3.12165 D26 0.03398 -0.00009 -0.00471 -0.00811 -0.01283 0.02116 D27 -3.08492 -0.00015 -0.00522 -0.01381 -0.01903 -3.10395 D28 -3.10147 -0.00008 -0.00565 -0.01015 -0.01579 -3.11726 D29 0.06282 -0.00014 -0.00615 -0.01584 -0.02200 0.04082 D30 -3.13810 -0.00002 -0.00028 -0.00193 -0.00220 -3.14030 D31 0.01606 0.00000 -0.00031 -0.00137 -0.00167 0.01439 D32 -0.00321 -0.00003 0.00075 0.00030 0.00104 -0.00217 D33 -3.13224 -0.00001 0.00072 0.00086 0.00157 -3.13067 D34 0.84672 0.00012 0.00374 0.00753 0.01125 0.85797 D35 3.10362 -0.00012 0.00285 0.00260 0.00546 3.10908 D36 -1.10185 0.00004 0.00274 0.00593 0.00867 -1.09318 D37 -2.31696 0.00017 0.00423 0.01308 0.01730 -2.29966 D38 -0.06006 -0.00006 0.00335 0.00816 0.01150 -0.04856 D39 2.01766 0.00010 0.00323 0.01148 0.01472 2.03237 D40 0.00690 -0.00003 0.00114 -0.00068 0.00047 0.00737 D41 3.12759 0.00006 -0.00024 0.00541 0.00517 3.13275 D42 -3.10979 -0.00010 0.00060 -0.00692 -0.00633 -3.11612 D43 0.01090 -0.00001 -0.00079 -0.00084 -0.00163 0.00927 D44 -0.94369 0.00009 0.00255 0.00218 0.00472 -0.93897 D45 -2.95129 0.00016 0.00485 0.00371 0.00857 -2.94272 D46 1.08020 -0.00008 0.00242 0.00017 0.00257 1.08277 D47 -0.92740 -0.00001 0.00472 0.00170 0.00642 -0.92098 D48 -3.08920 0.00003 0.00251 0.00185 0.00435 -3.08486 D49 1.18638 0.00009 0.00481 0.00338 0.00820 1.19458 D50 -0.05552 0.00012 -0.00490 -0.00167 -0.00656 -0.06208 D51 1.89004 -0.00009 -0.00450 -0.00244 -0.00694 1.88310 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.048015 0.001800 NO RMS Displacement 0.011426 0.001200 NO Predicted change in Energy=-1.240288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562389 -0.104481 1.709176 2 6 0 -0.163320 -1.338029 1.360097 3 6 0 0.408811 -1.451740 -0.038040 4 6 0 1.520776 -0.417988 -0.194189 5 6 0 1.085773 0.943527 0.205773 6 6 0 -0.341192 0.969736 0.697259 7 1 0 -0.239664 -2.225856 1.969220 8 1 0 -1.018668 0.159055 2.655506 9 1 0 -0.665159 1.972228 1.028455 10 6 0 2.733737 -0.745757 -0.640138 11 6 0 1.841836 2.041708 0.131527 12 1 0 3.537805 -0.031306 -0.758065 13 1 0 3.012500 -1.748532 -0.932073 14 1 0 2.856788 2.041490 -0.239546 15 1 0 1.499322 3.023930 0.421789 16 16 0 -1.341627 0.430427 -0.800103 17 8 0 -0.659539 -1.120844 -0.950983 18 8 0 -0.952157 1.288665 -1.908726 19 1 0 0.694202 -2.479017 -0.341229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342666 0.000000 3 C 2.410622 1.514943 0.000000 4 C 2.839130 2.469506 1.526267 0.000000 5 C 2.464747 2.845732 2.501004 1.484223 0.000000 6 C 1.492262 2.407649 2.639454 2.487445 1.509462 7 H 2.161483 1.079396 2.246968 3.323834 3.861543 8 H 1.083135 2.156609 3.447832 3.860377 3.323441 9 H 2.187844 3.364465 3.743578 3.462123 2.191071 10 C 4.098165 3.569967 2.503241 1.333258 2.506996 11 C 3.588231 4.117361 3.779748 2.501855 1.335346 12 H 4.785836 4.460097 3.510936 2.129762 2.809225 13 H 4.739086 3.938069 2.768859 2.130742 3.500593 14 H 4.482575 4.806356 4.270346 2.799289 2.130804 15 H 3.961688 4.761458 4.629501 3.496668 2.132080 16 S 2.681384 3.030232 2.680919 3.046357 2.677186 17 O 2.849364 2.373708 1.443720 2.412575 2.940378 18 O 3.896408 4.266965 3.586297 3.459437 2.956922 19 H 3.379587 2.220746 1.108454 2.225463 3.488029 6 7 8 9 10 6 C 0.000000 7 H 3.440930 0.000000 8 H 2.225064 2.601084 0.000000 9 H 1.104370 4.323192 2.461678 0.000000 10 C 3.766528 4.223807 5.075480 4.660915 0.000000 11 C 2.496956 5.091352 4.254097 2.663518 3.026701 12 H 4.262238 5.150087 5.696503 4.987054 1.082069 13 H 4.614212 4.384280 5.723629 5.586850 1.080968 14 H 3.500476 5.716371 5.190765 3.743893 2.818575 15 H 2.771838 5.742723 4.420099 2.481753 4.106337 16 S 1.879845 3.992406 3.481261 2.485635 4.244713 17 O 2.681152 3.150385 3.843680 3.672233 3.428066 18 O 2.695581 5.281853 4.702410 3.029300 4.397045 19 H 3.747586 2.504869 4.344396 4.851544 2.693183 11 12 13 14 15 11 C 0.000000 12 H 2.822247 0.000000 13 H 4.107021 1.804186 0.000000 14 H 1.080658 2.242573 3.855918 0.000000 15 H 1.079966 3.857711 5.186428 1.801462 0.000000 16 S 3.687628 4.901410 4.870698 4.531715 4.036121 17 O 4.174978 4.340738 3.725348 4.782370 4.870763 18 O 3.540636 4.819347 5.088902 4.226225 3.801604 19 H 4.688019 3.775065 2.501441 5.012196 5.613630 16 17 18 19 16 S 0.000000 17 O 1.701308 0.000000 18 O 1.455097 2.609336 0.000000 19 H 3.580507 2.012225 4.400339 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 -0.336693 -0.999698 1.697484 2 6 0 0.164571 -1.914004 0.851593 3 6 0 0.479482 -1.394378 -0.536165 4 6 0 1.382973 -0.171352 -0.404242 5 6 0 0.837726 0.833598 0.542171 6 6 0 -0.462832 0.389072 1.166207 7 1 0 0.330460 -2.957806 1.070805 8 1 0 -0.643820 -1.195752 2.717493 9 1 0 -0.861105 1.114975 1.897012 10 6 0 2.527277 -0.061144 -1.079519 11 6 0 1.401008 2.013152 0.815139 12 1 0 3.184433 0.794979 -1.001596 13 1 0 2.888878 -0.810728 -1.769347 14 1 0 2.319437 2.353876 0.358828 15 1 0 0.980076 2.731681 1.502786 16 16 0 -1.633876 0.237680 -0.296515 17 8 0 -0.775162 -0.979872 -1.117872 18 8 0 -1.583139 1.499278 -1.019773 19 1 0 0.848981 -2.160822 -1.246591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607107 1.1215394 0.9659199 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 352.8482848061 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001139 -0.001587 0.006443 Ang= 0.77 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) = -0.323482975606E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9991 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 0.000030468 -0.000130528 0.000350100 2 6 0.000148555 -0.000044695 -0.000148445 3 6 -0.000304339 -0.000183164 0.000465371 4 6 -0.000002737 0.000007690 -0.000103854 5 6 0.000182671 0.000005650 -0.000003992 6 6 -0.000214192 0.000302689 -0.000371538 7 1 -0.000000440 0.000010944 -0.000026204 8 1 0.000013561 0.000036873 0.000006874 9 1 -0.000021575 0.000048030 0.000074566 10 6 0.000097514 0.000081517 -0.000120785 11 6 0.000068936 0.000015356 0.000319232 12 1 -0.000014238 -0.000014506 -0.000035126 13 1 0.000013071 -0.000026870 0.000021675 14 1 -0.000001987 0.000019103 -0.000046590 15 1 -0.000014810 -0.000002430 -0.000106498 16 16 -0.000266094 -0.000339479 0.000534650 17 8 0.000121225 -0.000257210 -0.000451157 18 8 0.000189112 0.000457125 -0.000414643 19 1 -0.000024700 0.000013905 0.000056366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534650 RMS 0.000196085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636149 RMS 0.000099695 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.63D-05 DEPred=-1.24D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 8.4853D-01 1.7296D-01 Trust test= 1.31D+00 RLast= 5.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00304 0.01180 0.01270 0.01349 0.01786 Eigenvalues --- 0.01984 0.02137 0.02939 0.02978 0.02983 Eigenvalues --- 0.03497 0.04975 0.05183 0.05487 0.07216 Eigenvalues --- 0.07949 0.08468 0.10565 0.11627 0.12536 Eigenvalues --- 0.13239 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16023 0.18253 0.20482 0.21880 Eigenvalues --- 0.24977 0.25022 0.28165 0.29187 0.29991 Eigenvalues --- 0.31545 0.32419 0.32872 0.33376 0.35009 Eigenvalues --- 0.35630 0.35811 0.35827 0.35912 0.36015 Eigenvalues --- 0.36111 0.38257 0.52337 0.58348 0.60071 Eigenvalues --- 0.96282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.27269483D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50774 -0.45142 -0.14972 0.09340 Iteration 1 RMS(Cart)= 0.00978918 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00003786 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53727 0.00011 -0.00020 0.00014 -0.00006 2.53721 R2 2.81997 0.00029 0.00099 -0.00008 0.00090 2.82087 R3 2.04683 0.00001 0.00010 -0.00009 0.00001 2.04684 R4 2.86283 -0.00011 0.00051 -0.00054 -0.00003 2.86280 R5 2.03976 -0.00002 -0.00035 0.00003 -0.00032 2.03944 R6 2.88423 0.00022 0.00027 0.00017 0.00044 2.88467 R7 2.72824 0.00020 0.00020 -0.00018 0.00002 2.72825 R8 2.09468 -0.00003 -0.00029 0.00006 -0.00024 2.09444 R9 2.80478 0.00009 0.00001 0.00037 0.00037 2.80515 R10 2.51949 0.00012 -0.00015 0.00037 0.00022 2.51971 R11 2.85247 0.00014 0.00050 0.00028 0.00078 2.85325 R12 2.52344 0.00005 -0.00035 0.00030 -0.00005 2.52339 R13 2.08696 0.00007 0.00071 -0.00022 0.00048 2.08744 R14 3.55239 0.00001 0.00029 -0.00168 -0.00139 3.55100 R15 2.04481 -0.00002 -0.00002 0.00001 -0.00001 2.04480 R16 2.04273 0.00002 -0.00004 0.00011 0.00007 2.04281 R17 2.04215 0.00001 -0.00003 0.00008 0.00005 2.04220 R18 2.04084 -0.00003 -0.00014 -0.00001 -0.00015 2.04069 R19 3.21501 0.00027 0.00112 0.00073 0.00185 3.21685 R20 2.74973 0.00064 -0.00032 0.00055 0.00023 2.74997 A1 2.02751 -0.00004 -0.00012 -0.00036 -0.00048 2.02703 A2 2.18449 0.00005 0.00008 0.00053 0.00062 2.18511 A3 2.07117 -0.00001 0.00005 -0.00019 -0.00014 2.07103 A4 2.00551 0.00006 -0.00015 0.00060 0.00046 2.00597 A5 2.19930 -0.00002 0.00021 -0.00011 0.00010 2.19940 A6 2.07805 -0.00005 -0.00005 -0.00051 -0.00056 2.07750 A7 1.89518 -0.00003 0.00054 0.00078 0.00131 1.89649 A8 1.86182 0.00019 0.00034 0.00088 0.00123 1.86304 A9 2.00340 -0.00002 -0.00054 -0.00028 -0.00081 2.00259 A10 1.89568 -0.00009 -0.00007 -0.00185 -0.00191 1.89377 A11 1.99560 0.00002 -0.00042 0.00009 -0.00032 1.99528 A12 1.80285 -0.00005 0.00019 0.00025 0.00043 1.80327 A13 1.96082 0.00003 0.00045 0.00005 0.00048 1.96130 A14 2.13002 0.00004 -0.00004 0.00006 0.00003 2.13005 A15 2.19234 -0.00007 -0.00041 -0.00010 -0.00050 2.19184 A16 1.96139 -0.00002 -0.00059 0.00005 -0.00058 1.96081 A17 2.18154 0.00006 0.00047 0.00021 0.00070 2.18224 A18 2.14013 -0.00004 0.00016 -0.00025 -0.00008 2.14005 A19 1.92669 -0.00008 -0.00236 -0.00085 -0.00323 1.92345 A20 1.98953 -0.00002 -0.00104 0.00004 -0.00101 1.98852 A21 1.82837 0.00006 0.00141 -0.00013 0.00130 1.82967 A22 1.97222 0.00003 -0.00032 0.00046 0.00013 1.97235 A23 1.81189 -0.00001 0.00164 0.00085 0.00249 1.81439 A24 1.92110 0.00004 0.00116 -0.00034 0.00081 1.92191 A25 2.15336 0.00002 -0.00002 0.00011 0.00008 2.15345 A26 2.15676 -0.00001 -0.00008 -0.00002 -0.00010 2.15667 A27 1.97299 -0.00001 0.00010 -0.00009 0.00001 1.97300 A28 2.15399 0.00001 -0.00008 0.00009 0.00001 2.15400 A29 2.15730 0.00001 0.00005 0.00006 0.00012 2.15742 A30 1.97180 -0.00002 0.00001 -0.00018 -0.00017 1.97163 A31 1.68994 0.00010 0.00031 0.00089 0.00121 1.69115 A32 1.87048 -0.00019 -0.00027 -0.00075 -0.00102 1.86945 A33 1.94220 0.00007 -0.00161 0.00033 -0.00128 1.94092 A34 2.03710 -0.00015 -0.00111 -0.00093 -0.00201 2.03509 D1 -0.03615 0.00000 0.00141 -0.00200 -0.00059 -0.03674 D2 3.13304 0.00001 0.00082 -0.00149 -0.00067 3.13236 D3 3.11130 -0.00003 -0.00121 0.00112 -0.00009 3.11121 D4 -0.00270 -0.00001 -0.00180 0.00163 -0.00017 -0.00287 D5 -0.88120 -0.00006 -0.00352 0.00038 -0.00313 -0.88433 D6 -3.12291 -0.00001 -0.00015 0.00045 0.00030 -3.12261 D7 1.05930 -0.00008 -0.00194 0.00093 -0.00100 1.05830 D8 2.25494 -0.00003 -0.00108 -0.00252 -0.00359 2.25135 D9 0.01323 0.00001 0.00229 -0.00245 -0.00016 0.01307 D10 -2.08775 -0.00006 0.00050 -0.00197 -0.00146 -2.08921 D11 0.93087 0.00001 -0.00122 0.00023 -0.00099 0.92987 D12 -1.10923 0.00004 -0.00160 0.00153 -0.00007 -1.10930 D13 -3.09453 -0.00001 -0.00176 0.00082 -0.00094 -3.09547 D14 -2.23626 0.00000 -0.00067 -0.00023 -0.00091 -2.23717 D15 2.00683 0.00002 -0.00105 0.00107 0.00001 2.00685 D16 0.02153 -0.00003 -0.00121 0.00036 -0.00086 0.02067 D17 -0.89346 0.00000 0.00395 0.00467 0.00862 -0.88484 D18 2.24509 -0.00002 0.00517 0.00643 0.01160 2.25669 D19 1.12480 0.00015 0.00460 0.00514 0.00975 1.13455 D20 -2.01983 0.00013 0.00583 0.00689 0.01273 -2.00710 D21 3.12761 0.00004 0.00455 0.00429 0.00885 3.13646 D22 -0.01703 0.00002 0.00578 0.00605 0.01183 -0.00520 D23 1.04334 -0.00009 0.00203 -0.00073 0.00131 1.04464 D24 -0.99642 -0.00011 0.00126 -0.00117 0.00009 -0.99633 D25 -3.12165 -0.00005 0.00167 -0.00052 0.00116 -3.12050 D26 0.02116 -0.00008 -0.00654 -0.00633 -0.01287 0.00828 D27 -3.10395 -0.00008 -0.00894 -0.00709 -0.01604 -3.11998 D28 -3.11726 -0.00006 -0.00782 -0.00817 -0.01598 -3.13324 D29 0.04082 -0.00006 -0.01022 -0.00892 -0.01914 0.02168 D30 -3.14030 -0.00002 -0.00131 -0.00167 -0.00298 3.13991 D31 0.01439 -0.00001 -0.00071 -0.00218 -0.00288 0.01151 D32 -0.00217 -0.00004 0.00008 0.00033 0.00041 -0.00176 D33 -3.13067 -0.00004 0.00069 -0.00018 0.00051 -3.13016 D34 0.85797 0.00005 0.00617 0.00437 0.01054 0.86851 D35 3.10908 -0.00002 0.00246 0.00409 0.00654 3.11562 D36 -1.09318 0.00003 0.00471 0.00445 0.00915 -1.08403 D37 -2.29966 0.00006 0.00851 0.00512 0.01362 -2.28604 D38 -0.04856 -0.00002 0.00480 0.00483 0.00963 -0.03893 D39 2.03237 0.00003 0.00705 0.00519 0.01224 2.04461 D40 0.00737 0.00004 0.00131 0.00062 0.00193 0.00930 D41 3.13275 -0.00009 0.00069 -0.00172 -0.00103 3.13172 D42 -3.11612 0.00004 -0.00132 -0.00022 -0.00154 -3.11767 D43 0.00927 -0.00009 -0.00194 -0.00256 -0.00450 0.00476 D44 -0.93897 0.00007 0.00198 0.00002 0.00201 -0.93696 D45 -2.94272 0.00000 0.00368 -0.00048 0.00320 -2.93952 D46 1.08277 -0.00001 0.00060 -0.00062 -0.00003 1.08274 D47 -0.92098 -0.00007 0.00230 -0.00113 0.00116 -0.91982 D48 -3.08486 0.00004 0.00174 0.00024 0.00199 -3.08287 D49 1.19458 -0.00003 0.00344 -0.00027 0.00317 1.19775 D50 -0.06208 0.00009 -0.00213 0.00007 -0.00205 -0.06413 D51 1.88310 -0.00005 -0.00274 -0.00025 -0.00298 1.88012 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.039598 0.001800 NO RMS Displacement 0.009792 0.001200 NO Predicted change in Energy=-6.097049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564451 -0.100291 1.708334 2 6 0 -0.162997 -1.334402 1.364133 3 6 0 0.409734 -1.453139 -0.033323 4 6 0 1.519481 -0.417663 -0.195970 5 6 0 1.085896 0.943427 0.207694 6 6 0 -0.343996 0.970416 0.691840 7 1 0 -0.237669 -2.219905 1.976535 8 1 0 -1.021538 0.166676 2.653318 9 1 0 -0.669912 1.973626 1.019787 10 6 0 2.729036 -0.742911 -0.653221 11 6 0 1.845615 2.039815 0.145731 12 1 0 3.530576 -0.026875 -0.778463 13 1 0 3.007013 -1.745115 -0.947993 14 1 0 2.863037 2.039049 -0.218591 15 1 0 1.503328 3.021534 0.437657 16 16 0 -1.339800 0.424688 -0.805362 17 8 0 -0.657855 -1.128371 -0.949366 18 8 0 -0.945220 1.277920 -1.916202 19 1 0 0.697555 -2.481264 -0.330828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342636 0.000000 3 C 2.410934 1.514926 0.000000 4 C 2.840752 2.470843 1.526500 0.000000 5 C 2.462705 2.843517 2.501762 1.484421 0.000000 6 C 1.492741 2.407681 2.639619 2.487472 1.509874 7 H 2.161361 1.079226 2.246462 3.324971 3.858406 8 H 1.083140 2.156925 3.448242 3.862210 3.320496 9 H 2.187773 3.364311 3.743981 3.462624 2.191727 10 C 4.103286 3.575393 2.503569 1.333375 2.506954 11 C 3.581927 4.111492 3.780813 2.502463 1.335320 12 H 4.791534 4.465739 3.511285 2.129910 2.808995 13 H 4.745195 3.945070 2.769067 2.130826 3.500651 14 H 4.476326 4.800216 4.271815 2.800195 2.130807 15 H 3.954253 4.754911 4.630385 3.497115 2.132055 16 S 2.682431 3.030837 2.680139 3.042433 2.679436 17 O 2.851148 2.374786 1.443729 2.411120 2.944793 18 O 3.896372 4.265759 3.583270 3.450935 2.957745 19 H 3.379331 2.220075 1.108329 2.225354 3.488456 6 7 8 9 10 6 C 0.000000 7 H 3.440915 0.000000 8 H 2.225411 2.601587 0.000000 9 H 1.104627 4.322951 2.461124 0.000000 10 C 3.766723 4.230658 5.082061 4.661692 0.000000 11 C 2.497248 5.083024 4.244668 2.663876 3.026933 12 H 4.262475 5.157428 5.704062 4.987967 1.082063 13 H 4.614371 4.393888 5.731806 5.587573 1.081006 14 H 3.500847 5.707158 5.181078 3.744275 2.818894 15 H 2.772057 5.733402 4.408436 2.481927 4.106509 16 S 1.879110 3.993434 3.482862 2.485785 4.235783 17 O 2.682717 3.151016 3.845613 3.674247 3.421594 18 O 2.694051 5.280986 4.703318 3.029824 4.379388 19 H 3.747636 2.503373 4.344190 4.851822 2.693088 11 12 13 14 15 11 C 0.000000 12 H 2.822134 0.000000 13 H 4.107404 1.804219 0.000000 14 H 1.080685 2.242122 3.856508 0.000000 15 H 1.079885 3.857652 5.186717 1.801318 0.000000 16 S 3.695955 4.891339 4.860367 4.540297 4.046243 17 O 4.183778 4.334219 3.716400 4.792000 4.880190 18 O 3.552579 4.798927 5.069153 4.238399 3.817883 19 H 4.688850 3.774972 2.501281 5.013496 5.614323 16 17 18 19 16 S 0.000000 17 O 1.702286 0.000000 18 O 1.455220 2.609136 0.000000 19 H 3.580581 2.012473 4.398135 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 -0.345191 -0.989892 1.702315 2 6 0 0.147039 -1.911861 0.859490 3 6 0 0.464345 -1.401304 -0.531067 4 6 0 1.377466 -0.184234 -0.407956 5 6 0 0.847938 0.825624 0.542462 6 6 0 -0.459525 0.398057 1.164914 7 1 0 0.304573 -2.955939 1.082678 8 1 0 -0.652601 -1.178499 2.723647 9 1 0 -0.850412 1.130101 1.893968 10 6 0 2.514981 -0.080800 -1.095886 11 6 0 1.430497 1.994001 0.822816 12 1 0 3.177323 0.772045 -1.026471 13 1 0 2.865129 -0.833248 -1.788557 14 1 0 2.354712 2.322245 0.368986 15 1 0 1.019920 2.716397 1.512543 16 16 0 -1.631352 0.252888 -0.296867 17 8 0 -0.786733 -0.978378 -1.114412 18 8 0 -1.564435 1.510582 -1.025833 19 1 0 0.827032 -2.174480 -1.237502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583029 1.1207798 0.9682851 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 352.8424341284 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000855 -0.000896 0.005114 Ang= 0.60 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) = -0.323564603990E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9991 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 -0.000060619 -0.000065327 0.000144564 2 6 0.000092551 0.000059086 -0.000248900 3 6 -0.000138200 -0.000054185 0.000344659 4 6 0.000126831 0.000069126 -0.000050929 5 6 0.000001322 -0.000057427 -0.000045935 6 6 0.000027390 0.000139561 0.000030728 7 1 -0.000021781 -0.000060814 0.000049014 8 1 0.000031642 0.000005470 -0.000014959 9 1 -0.000001438 -0.000040645 -0.000079524 10 6 -0.000041381 0.000070177 -0.000019200 11 6 -0.000009697 -0.000031444 0.000033097 12 1 -0.000019043 -0.000006740 -0.000026621 13 1 0.000001877 -0.000014715 0.000014453 14 1 0.000007863 -0.000000660 0.000019427 15 1 -0.000005071 0.000002517 -0.000011241 16 16 -0.000110953 -0.000437820 0.000436342 17 8 0.000011855 0.000039377 -0.000147264 18 8 0.000114448 0.000431858 -0.000442597 19 1 -0.000007597 -0.000047397 0.000014887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442597 RMS 0.000141213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622097 RMS 0.000070460 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 1 2 3 4 5 6 DE= -8.16D-06 DEPred=-6.10D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 8.4853D-01 1.5184D-01 Trust test= 1.34D+00 RLast= 5.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.01138 0.01207 0.01351 0.01771 Eigenvalues --- 0.01906 0.02154 0.02919 0.02967 0.02983 Eigenvalues --- 0.03508 0.04980 0.05408 0.05544 0.07248 Eigenvalues --- 0.08041 0.08491 0.10513 0.10633 0.12391 Eigenvalues --- 0.13432 0.15992 0.15996 0.16000 0.16001 Eigenvalues --- 0.16003 0.16020 0.18231 0.20531 0.21946 Eigenvalues --- 0.24953 0.25013 0.28237 0.28591 0.29929 Eigenvalues --- 0.31512 0.32452 0.32957 0.33456 0.35337 Eigenvalues --- 0.35802 0.35828 0.35908 0.35981 0.36018 Eigenvalues --- 0.36316 0.38164 0.52288 0.58380 0.60478 Eigenvalues --- 0.93720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.52184995D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50554 -0.55918 -0.05147 0.12305 -0.01795 Iteration 1 RMS(Cart)= 0.00405898 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53721 0.00002 -0.00007 0.00006 -0.00002 2.53720 R2 2.82087 0.00010 0.00017 0.00031 0.00048 2.82135 R3 2.04684 -0.00003 -0.00003 -0.00006 -0.00010 2.04674 R4 2.86280 -0.00016 -0.00057 0.00003 -0.00055 2.86225 R5 2.03944 0.00008 -0.00010 0.00033 0.00022 2.03967 R6 2.88467 0.00011 0.00017 0.00031 0.00048 2.88515 R7 2.72825 0.00009 0.00011 0.00017 0.00028 2.72853 R8 2.09444 0.00004 -0.00014 0.00024 0.00010 2.09454 R9 2.80515 -0.00005 0.00011 -0.00028 -0.00016 2.80498 R10 2.51971 -0.00005 0.00003 -0.00015 -0.00012 2.51959 R11 2.85325 -0.00001 0.00013 0.00006 0.00019 2.85344 R12 2.52339 -0.00003 0.00001 -0.00013 -0.00012 2.52327 R13 2.08744 -0.00006 0.00006 -0.00018 -0.00012 2.08732 R14 3.55100 0.00001 -0.00004 -0.00023 -0.00027 3.55073 R15 2.04480 -0.00002 -0.00005 -0.00001 -0.00006 2.04474 R16 2.04281 0.00001 0.00004 0.00001 0.00005 2.04286 R17 2.04220 0.00000 0.00003 -0.00002 0.00001 2.04221 R18 2.04069 0.00000 -0.00006 0.00002 -0.00004 2.04065 R19 3.21685 0.00000 0.00050 -0.00004 0.00047 3.21732 R20 2.74997 0.00062 0.00055 0.00036 0.00092 2.75088 A1 2.02703 -0.00004 -0.00031 -0.00019 -0.00051 2.02652 A2 2.18511 0.00003 0.00036 0.00004 0.00040 2.18551 A3 2.07103 0.00001 -0.00005 0.00015 0.00010 2.07114 A4 2.00597 0.00004 0.00050 0.00005 0.00056 2.00652 A5 2.19940 -0.00003 -0.00013 -0.00017 -0.00031 2.19910 A6 2.07750 -0.00001 -0.00036 0.00012 -0.00024 2.07726 A7 1.89649 0.00003 0.00036 0.00061 0.00097 1.89746 A8 1.86304 0.00006 0.00135 -0.00030 0.00106 1.86410 A9 2.00259 -0.00002 -0.00037 -0.00011 -0.00048 2.00211 A10 1.89377 -0.00007 -0.00134 -0.00047 -0.00181 1.89195 A11 1.99528 0.00001 -0.00002 0.00008 0.00006 1.99535 A12 1.80327 0.00000 0.00001 0.00008 0.00009 1.80336 A13 1.96130 -0.00002 0.00002 -0.00013 -0.00010 1.96120 A14 2.13005 0.00004 0.00012 0.00014 0.00025 2.13030 A15 2.19184 -0.00001 -0.00014 -0.00001 -0.00016 2.19168 A16 1.96081 0.00002 -0.00002 0.00010 0.00010 1.96091 A17 2.18224 0.00000 0.00018 -0.00007 0.00010 2.18234 A18 2.14005 -0.00002 -0.00015 -0.00002 -0.00018 2.13988 A19 1.92345 0.00000 -0.00096 -0.00002 -0.00097 1.92248 A20 1.98852 0.00002 -0.00035 0.00064 0.00029 1.98881 A21 1.82967 0.00002 0.00017 -0.00005 0.00012 1.82979 A22 1.97235 0.00001 0.00022 -0.00016 0.00006 1.97241 A23 1.81439 -0.00002 0.00052 0.00040 0.00092 1.81530 A24 1.92191 -0.00003 0.00050 -0.00085 -0.00035 1.92156 A25 2.15345 0.00001 0.00008 0.00000 0.00008 2.15353 A26 2.15667 -0.00001 -0.00007 -0.00005 -0.00012 2.15654 A27 1.97300 0.00000 -0.00001 0.00005 0.00004 1.97304 A28 2.15400 0.00000 0.00004 0.00000 0.00004 2.15404 A29 2.15742 0.00000 0.00004 -0.00003 0.00001 2.15742 A30 1.97163 0.00000 -0.00008 0.00004 -0.00004 1.97159 A31 1.69115 0.00000 0.00073 -0.00017 0.00057 1.69173 A32 1.86945 -0.00004 -0.00094 0.00026 -0.00068 1.86877 A33 1.94092 0.00007 0.00057 0.00024 0.00081 1.94173 A34 2.03509 -0.00002 -0.00098 0.00019 -0.00078 2.03430 D1 -0.03674 0.00001 0.00000 0.00083 0.00083 -0.03590 D2 3.13236 0.00001 -0.00050 0.00087 0.00036 3.13273 D3 3.11121 0.00000 0.00085 -0.00009 0.00077 3.11198 D4 -0.00287 0.00001 0.00035 -0.00005 0.00030 -0.00258 D5 -0.88433 0.00000 -0.00085 -0.00057 -0.00143 -0.88575 D6 -3.12261 -0.00002 -0.00005 -0.00086 -0.00092 -3.12353 D7 1.05830 -0.00002 -0.00059 -0.00014 -0.00073 1.05757 D8 2.25135 0.00000 -0.00164 0.00028 -0.00137 2.24998 D9 0.01307 -0.00002 -0.00084 -0.00001 -0.00086 0.01221 D10 -2.08921 -0.00001 -0.00138 0.00071 -0.00067 -2.08988 D11 0.92987 -0.00002 -0.00048 -0.00089 -0.00137 0.92850 D12 -1.10930 0.00002 0.00019 -0.00049 -0.00030 -1.10960 D13 -3.09547 0.00000 -0.00049 -0.00034 -0.00083 -3.09630 D14 -2.23717 -0.00002 0.00000 -0.00093 -0.00094 -2.23811 D15 2.00685 0.00002 0.00067 -0.00053 0.00013 2.00698 D16 0.02067 0.00000 -0.00001 -0.00038 -0.00039 0.02028 D17 -0.88484 0.00001 0.00258 0.00084 0.00342 -0.88142 D18 2.25669 0.00001 0.00356 0.00262 0.00618 2.26287 D19 1.13455 0.00005 0.00366 0.00056 0.00422 1.13877 D20 -2.00710 0.00005 0.00464 0.00234 0.00698 -2.00013 D21 3.13646 0.00001 0.00279 0.00040 0.00318 3.13964 D22 -0.00520 0.00001 0.00377 0.00218 0.00594 0.00075 D23 1.04464 -0.00002 -0.00153 -0.00031 -0.00184 1.04281 D24 -0.99633 -0.00005 -0.00199 -0.00063 -0.00261 -0.99894 D25 -3.12050 -0.00003 -0.00132 -0.00053 -0.00185 -3.12235 D26 0.00828 -0.00003 -0.00355 -0.00081 -0.00436 0.00392 D27 -3.11998 -0.00004 -0.00477 -0.00151 -0.00627 -3.12626 D28 -3.13324 -0.00003 -0.00457 -0.00266 -0.00724 -3.14048 D29 0.02168 -0.00004 -0.00579 -0.00336 -0.00915 0.01253 D30 3.13991 -0.00003 -0.00121 -0.00183 -0.00303 3.13687 D31 0.01151 -0.00001 -0.00126 -0.00123 -0.00249 0.00902 D32 -0.00176 -0.00002 -0.00009 0.00020 0.00010 -0.00166 D33 -3.13016 -0.00001 -0.00014 0.00079 0.00065 -3.12951 D34 0.86851 -0.00001 0.00282 0.00061 0.00343 0.87194 D35 3.11562 0.00001 0.00172 0.00133 0.00306 3.11867 D36 -1.08403 -0.00003 0.00277 0.00047 0.00324 -1.08079 D37 -2.28604 0.00000 0.00400 0.00129 0.00529 -2.28075 D38 -0.03893 0.00003 0.00290 0.00201 0.00492 -0.03401 D39 2.04461 -0.00001 0.00395 0.00115 0.00510 2.04971 D40 0.00930 -0.00001 0.00014 -0.00017 -0.00004 0.00926 D41 3.13172 0.00000 -0.00020 0.00043 0.00023 3.13196 D42 -3.11767 -0.00002 -0.00120 -0.00094 -0.00214 -3.11980 D43 0.00476 -0.00002 -0.00153 -0.00033 -0.00187 0.00290 D44 -0.93696 0.00002 -0.00036 -0.00058 -0.00094 -0.93790 D45 -2.93952 -0.00005 -0.00100 -0.00085 -0.00185 -2.94137 D46 1.08274 0.00002 -0.00114 -0.00045 -0.00159 1.08115 D47 -0.91982 -0.00005 -0.00178 -0.00072 -0.00250 -0.92232 D48 -3.08287 0.00000 -0.00032 -0.00085 -0.00116 -3.08403 D49 1.19775 -0.00007 -0.00096 -0.00111 -0.00207 1.19568 D50 -0.06413 0.00004 0.00136 0.00062 0.00199 -0.06215 D51 1.88012 0.00001 0.00082 0.00090 0.00172 1.88184 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.018158 0.001800 NO RMS Displacement 0.004059 0.001200 NO Predicted change in Energy=-1.567495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565401 -0.098583 1.708193 2 6 0 -0.163499 -1.332994 1.365625 3 6 0 0.410546 -1.453896 -0.030792 4 6 0 1.519641 -0.417745 -0.195960 5 6 0 1.086118 0.943089 0.208312 6 6 0 -0.344794 0.970575 0.689730 7 1 0 -0.238414 -2.217719 1.979330 8 1 0 -1.022777 0.169828 2.652568 9 1 0 -0.671646 1.974213 1.015214 10 6 0 2.727493 -0.741608 -0.658479 11 6 0 1.847161 2.038734 0.151034 12 1 0 3.527421 -0.024595 -0.788071 13 1 0 3.005315 -1.743639 -0.954084 14 1 0 2.865955 2.037554 -0.209448 15 1 0 1.504882 3.020267 0.443520 16 16 0 -1.338966 0.421704 -0.807227 17 8 0 -0.655348 -1.131033 -0.949710 18 8 0 -0.945054 1.275666 -1.918380 19 1 0 0.699200 -2.482604 -0.325664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342627 0.000000 3 C 2.411102 1.514637 0.000000 4 C 2.841665 2.471677 1.526755 0.000000 5 C 2.462161 2.842793 2.501821 1.484334 0.000000 6 C 1.492995 2.407516 2.639650 2.487568 1.509975 7 H 2.161290 1.079345 2.246144 3.326041 3.857667 8 H 1.083090 2.157094 3.448379 3.863062 3.319602 9 H 2.188147 3.364315 3.743955 3.462679 2.191812 10 C 4.105821 3.578348 2.503915 1.333311 2.506720 11 C 3.579570 4.109323 3.780924 2.502391 1.335255 12 H 4.794580 4.469140 3.511593 2.129870 2.808764 13 H 4.748046 3.948552 2.769340 2.130722 3.500427 14 H 4.473771 4.797816 4.272139 2.800221 2.130774 15 H 3.951289 4.752331 4.630408 3.497010 2.131983 16 S 2.682617 3.030177 2.679835 3.041373 2.680334 17 O 2.852804 2.375601 1.443877 2.409874 2.945454 18 O 3.896758 4.266219 3.584850 3.450955 2.959575 19 H 3.379252 2.219530 1.108382 2.225666 3.488583 6 7 8 9 10 6 C 0.000000 7 H 3.440873 0.000000 8 H 2.225667 2.601703 0.000000 9 H 1.104564 4.323136 2.461712 0.000000 10 C 3.766721 4.234802 5.085104 4.661661 0.000000 11 C 2.497163 5.080323 4.241112 2.663712 3.026648 12 H 4.262430 5.162346 5.707899 4.987909 1.082029 13 H 4.614359 4.399028 5.735401 5.587540 1.081033 14 H 3.500839 5.703964 5.177043 3.744120 2.818606 15 H 2.771850 5.730121 4.403857 2.481600 4.106201 16 S 1.878967 3.992827 3.483332 2.485335 4.232199 17 O 2.683461 3.151824 3.847552 3.674743 3.417614 18 O 2.693627 5.281593 4.703455 3.027985 4.375426 19 H 3.747718 2.502455 4.344015 4.851844 2.693661 11 12 13 14 15 11 C 0.000000 12 H 2.821793 0.000000 13 H 4.107182 1.804236 0.000000 14 H 1.080689 2.241606 3.856335 0.000000 15 H 1.079866 3.857287 5.186462 1.801281 0.000000 16 S 3.699250 4.886846 4.856238 4.544190 4.050230 17 O 4.185882 4.329652 3.711571 4.794528 4.882721 18 O 3.558260 4.792839 5.064729 4.245552 3.824185 19 H 4.689088 3.775509 2.501829 5.013997 5.614477 16 17 18 19 16 S 0.000000 17 O 1.702535 0.000000 18 O 1.455705 2.610450 0.000000 19 H 3.580646 2.012704 4.400557 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 -0.347993 -0.986585 1.704177 2 6 0 0.141240 -1.911015 0.862317 3 6 0 0.460437 -1.403791 -0.528712 4 6 0 1.376305 -0.188155 -0.408728 5 6 0 0.851140 0.823073 0.542518 6 6 0 -0.458557 0.400958 1.164238 7 1 0 0.295642 -2.955355 1.087041 8 1 0 -0.655502 -1.172574 2.725906 9 1 0 -0.847807 1.135453 1.891605 10 6 0 2.510612 -0.085540 -1.101934 11 6 0 1.439892 1.987536 0.825891 12 1 0 3.173196 0.767410 -1.036759 13 1 0 2.857351 -0.838765 -1.795517 14 1 0 2.366747 2.311296 0.374217 15 1 0 1.032435 2.710959 1.516361 16 16 0 -1.630322 0.256564 -0.297485 17 8 0 -0.788551 -0.977419 -1.114389 18 8 0 -1.561037 1.514572 -1.026659 19 1 0 0.821331 -2.179549 -1.233316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574544 1.1202341 0.9689710 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 352.8277815390 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000206 -0.000275 0.001452 Ang= 0.17 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) = -0.323585989287E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9991 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 -0.000068324 0.000023137 -0.000036977 2 6 0.000046821 0.000044261 -0.000114291 3 6 0.000023376 0.000014091 0.000117956 4 6 -0.000019743 -0.000002380 -0.000051324 5 6 -0.000082576 -0.000056151 0.000045276 6 6 0.000064430 -0.000021452 0.000111674 7 1 -0.000016226 -0.000032373 0.000033898 8 1 0.000023430 -0.000000346 -0.000014454 9 1 -0.000002906 -0.000022309 -0.000053354 10 6 -0.000001183 -0.000008770 -0.000039479 11 6 0.000038427 0.000031493 0.000005045 12 1 0.000005691 0.000000505 0.000001812 13 1 0.000008928 -0.000011348 0.000016901 14 1 0.000000751 0.000003770 -0.000001208 15 1 -0.000006465 0.000013861 -0.000003552 16 16 -0.000007430 -0.000194043 0.000111350 17 8 -0.000036556 0.000109436 0.000013569 18 8 0.000026516 0.000122530 -0.000139107 19 1 0.000003041 -0.000013911 -0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194043 RMS 0.000056345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185236 RMS 0.000026794 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 1 2 3 4 5 6 7 DE= -2.14D-06 DEPred=-1.57D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0589D-02 Trust test= 1.36D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.01006 0.01206 0.01351 0.01755 Eigenvalues --- 0.01874 0.02136 0.02898 0.02958 0.03009 Eigenvalues --- 0.03564 0.04975 0.05418 0.05533 0.07187 Eigenvalues --- 0.07954 0.08497 0.10538 0.11174 0.12264 Eigenvalues --- 0.13369 0.15984 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16023 0.18335 0.20664 0.22219 Eigenvalues --- 0.24961 0.25087 0.27722 0.28467 0.30092 Eigenvalues --- 0.31759 0.32571 0.32976 0.33462 0.35437 Eigenvalues --- 0.35791 0.35829 0.35911 0.35997 0.36148 Eigenvalues --- 0.36285 0.39666 0.52425 0.58498 0.61002 Eigenvalues --- 0.86115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.32121478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18230 -0.14597 -0.11803 0.08483 -0.00313 Iteration 1 RMS(Cart)= 0.00081339 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53720 -0.00001 0.00005 -0.00007 -0.00003 2.53717 R2 2.82135 -0.00006 0.00005 -0.00021 -0.00017 2.82118 R3 2.04674 -0.00002 -0.00002 -0.00006 -0.00008 2.04667 R4 2.86225 -0.00008 -0.00013 -0.00015 -0.00027 2.86198 R5 2.03967 0.00005 0.00008 0.00008 0.00016 2.03983 R6 2.88515 -0.00003 0.00015 -0.00022 -0.00007 2.88508 R7 2.72853 0.00002 0.00007 0.00004 0.00011 2.72864 R8 2.09454 0.00001 0.00005 -0.00001 0.00004 2.09458 R9 2.80498 0.00002 0.00001 0.00001 0.00002 2.80501 R10 2.51959 0.00002 0.00002 -0.00001 0.00001 2.51961 R11 2.85344 -0.00003 0.00004 -0.00011 -0.00007 2.85337 R12 2.52327 0.00006 0.00003 0.00005 0.00008 2.52335 R13 2.08732 -0.00004 -0.00008 -0.00002 -0.00010 2.08722 R14 3.55073 0.00001 0.00002 0.00009 0.00012 3.55085 R15 2.04474 0.00000 -0.00001 0.00001 0.00000 2.04474 R16 2.04286 0.00001 0.00002 0.00001 0.00003 2.04289 R17 2.04221 0.00000 0.00001 -0.00001 0.00000 2.04221 R18 2.04065 0.00001 0.00001 0.00003 0.00003 2.04068 R19 3.21732 -0.00009 -0.00001 -0.00019 -0.00021 3.21712 R20 2.75088 0.00019 0.00024 0.00009 0.00034 2.75122 A1 2.02652 0.00000 -0.00011 -0.00006 -0.00017 2.02636 A2 2.18551 0.00000 0.00008 0.00003 0.00011 2.18562 A3 2.07114 0.00000 0.00002 0.00003 0.00005 2.07119 A4 2.00652 0.00001 0.00015 0.00004 0.00019 2.00671 A5 2.19910 -0.00002 -0.00010 -0.00011 -0.00021 2.19889 A6 2.07726 0.00001 -0.00005 0.00006 0.00001 2.07727 A7 1.89746 0.00003 0.00015 0.00026 0.00041 1.89787 A8 1.86410 -0.00002 0.00027 -0.00013 0.00013 1.86423 A9 2.00211 0.00000 -0.00005 0.00000 -0.00005 2.00206 A10 1.89195 -0.00001 -0.00042 -0.00014 -0.00056 1.89139 A11 1.99535 -0.00001 0.00007 -0.00007 0.00000 1.99535 A12 1.80336 0.00001 -0.00004 0.00005 0.00001 1.80337 A13 1.96120 -0.00003 -0.00008 -0.00006 -0.00014 1.96107 A14 2.13030 -0.00001 0.00007 -0.00008 0.00000 2.13029 A15 2.19168 0.00004 0.00001 0.00013 0.00014 2.19182 A16 1.96091 0.00001 0.00008 0.00001 0.00010 1.96101 A17 2.18234 0.00000 -0.00003 0.00002 0.00000 2.18233 A18 2.13988 -0.00001 -0.00006 -0.00004 -0.00009 2.13978 A19 1.92248 0.00002 0.00001 -0.00004 -0.00002 1.92246 A20 1.98881 0.00001 0.00014 0.00016 0.00030 1.98911 A21 1.82979 -0.00001 -0.00011 -0.00009 -0.00020 1.82958 A22 1.97241 0.00000 0.00006 -0.00006 0.00000 1.97241 A23 1.81530 0.00000 0.00003 0.00020 0.00023 1.81553 A24 1.92156 -0.00002 -0.00015 -0.00018 -0.00034 1.92123 A25 2.15353 0.00000 0.00003 0.00001 0.00004 2.15356 A26 2.15654 0.00000 -0.00002 -0.00001 -0.00003 2.15652 A27 1.97304 0.00000 -0.00001 0.00001 0.00000 1.97304 A28 2.15404 0.00000 0.00002 0.00002 0.00003 2.15407 A29 2.15742 0.00000 -0.00001 -0.00001 -0.00001 2.15741 A30 1.97159 0.00000 -0.00002 0.00000 -0.00002 1.97157 A31 1.69173 -0.00002 0.00011 -0.00007 0.00004 1.69177 A32 1.86877 0.00001 -0.00018 0.00012 -0.00007 1.86870 A33 1.94173 0.00002 0.00038 0.00001 0.00038 1.94211 A34 2.03430 0.00003 -0.00008 0.00005 -0.00003 2.03427 D1 -0.03590 0.00000 0.00007 -0.00035 -0.00028 -0.03618 D2 3.13273 0.00000 0.00007 -0.00004 0.00003 3.13275 D3 3.11198 0.00001 0.00023 -0.00002 0.00021 3.11219 D4 -0.00258 0.00001 0.00023 0.00029 0.00052 -0.00206 D5 -0.88575 0.00002 0.00000 0.00016 0.00015 -0.88560 D6 -3.12353 -0.00001 -0.00020 0.00013 -0.00007 -3.12360 D7 1.05757 0.00001 -0.00002 0.00032 0.00031 1.05788 D8 2.24998 0.00001 -0.00015 -0.00016 -0.00031 2.24968 D9 0.01221 -0.00002 -0.00035 -0.00018 -0.00053 0.01168 D10 -2.08988 0.00000 -0.00017 0.00001 -0.00015 -2.09003 D11 0.92850 0.00000 -0.00018 0.00003 -0.00014 0.92836 D12 -1.10960 0.00001 0.00010 0.00014 0.00024 -1.10936 D13 -3.09630 0.00001 0.00000 0.00017 0.00017 -3.09613 D14 -2.23811 -0.00001 -0.00018 -0.00025 -0.00043 -2.23854 D15 2.00698 0.00000 0.00010 -0.00014 -0.00005 2.00693 D16 0.02028 0.00001 0.00000 -0.00011 -0.00012 0.02016 D17 -0.88142 0.00002 0.00034 0.00081 0.00115 -0.88027 D18 2.26287 0.00001 0.00073 0.00050 0.00123 2.26410 D19 1.13877 0.00001 0.00051 0.00071 0.00121 1.13999 D20 -2.00013 0.00000 0.00090 0.00040 0.00130 -1.99883 D21 3.13964 0.00000 0.00023 0.00063 0.00086 3.14051 D22 0.00075 0.00000 0.00062 0.00032 0.00094 0.00169 D23 1.04281 0.00000 -0.00071 0.00020 -0.00050 1.04230 D24 -0.99894 -0.00001 -0.00080 0.00005 -0.00076 -0.99970 D25 -3.12235 0.00000 -0.00066 0.00017 -0.00049 -3.12284 D26 0.00392 -0.00001 -0.00029 -0.00104 -0.00133 0.00259 D27 -3.12626 -0.00001 -0.00025 -0.00098 -0.00124 -3.12749 D28 -3.14048 -0.00001 -0.00070 -0.00072 -0.00142 3.14129 D29 0.01253 0.00000 -0.00066 -0.00066 -0.00132 0.01121 D30 3.13687 0.00001 -0.00049 0.00036 -0.00012 3.13675 D31 0.00902 -0.00001 -0.00043 -0.00040 -0.00083 0.00819 D32 -0.00166 0.00000 -0.00004 0.00001 -0.00003 -0.00168 D33 -3.12951 -0.00002 0.00002 -0.00075 -0.00073 -3.13025 D34 0.87194 -0.00001 0.00015 0.00068 0.00083 0.87276 D35 3.11867 0.00002 0.00039 0.00082 0.00122 3.11989 D36 -1.08079 0.00000 0.00026 0.00070 0.00096 -1.07984 D37 -2.28075 -0.00001 0.00011 0.00062 0.00073 -2.28002 D38 -0.03401 0.00002 0.00036 0.00076 0.00112 -0.03289 D39 2.04971 -0.00001 0.00022 0.00064 0.00086 2.05057 D40 0.00926 0.00000 0.00005 -0.00020 -0.00016 0.00910 D41 3.13196 -0.00001 -0.00042 0.00005 -0.00037 3.13159 D42 -3.11980 0.00000 0.00008 -0.00014 -0.00005 -3.11986 D43 0.00290 0.00000 -0.00039 0.00012 -0.00027 0.00263 D44 -0.93790 -0.00001 -0.00044 0.00001 -0.00043 -0.93833 D45 -2.94137 -0.00002 -0.00085 0.00000 -0.00085 -2.94222 D46 1.08115 0.00001 -0.00046 0.00001 -0.00045 1.08070 D47 -0.92232 -0.00001 -0.00086 0.00000 -0.00086 -0.92318 D48 -3.08403 0.00000 -0.00046 -0.00003 -0.00049 -3.08452 D49 1.19568 -0.00002 -0.00086 -0.00004 -0.00090 1.19478 D50 -0.06215 0.00000 0.00075 -0.00025 0.00050 -0.06165 D51 1.88184 0.00001 0.00070 -0.00015 0.00055 1.88239 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003763 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-1.962373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565801 -0.098266 1.708075 2 6 0 -0.163496 -1.332634 1.365887 3 6 0 0.410869 -1.453976 -0.030204 4 6 0 1.519724 -0.417749 -0.196159 5 6 0 1.086236 0.942950 0.208647 6 6 0 -0.344839 0.970553 0.689463 7 1 0 -0.238645 -2.217236 1.979893 8 1 0 -1.023273 0.170381 2.652291 9 1 0 -0.671945 1.974310 1.014146 10 6 0 2.727203 -0.741463 -0.659776 11 6 0 1.847473 2.038554 0.152182 12 1 0 3.526962 -0.024385 -0.790062 13 1 0 3.005041 -1.743594 -0.955082 14 1 0 2.866442 2.037424 -0.207806 15 1 0 1.505102 3.020054 0.444736 16 16 0 -1.338771 0.421043 -0.807496 17 8 0 -0.654696 -1.131398 -0.949695 18 8 0 -0.945392 1.275457 -1.918723 19 1 0 0.699638 -2.482811 -0.324605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.411109 1.514492 0.000000 4 C 2.842111 2.471889 1.526718 0.000000 5 C 2.462040 2.842414 2.501684 1.484345 0.000000 6 C 1.492907 2.407303 2.639575 2.487631 1.509941 7 H 2.161237 1.079431 2.246090 3.326442 3.857381 8 H 1.083049 2.157106 3.448344 3.863470 3.319380 9 H 2.188236 3.364241 3.743834 3.462686 2.191742 10 C 4.106617 3.578958 2.503885 1.333318 2.506827 11 C 3.579203 4.108769 3.780854 2.502435 1.335297 12 H 4.795504 4.469800 3.511574 2.129897 2.808968 13 H 4.748728 3.949102 2.769297 2.130726 3.500513 14 H 4.473485 4.797325 4.272149 2.800296 2.130831 15 H 3.950770 4.751698 4.630319 3.497063 2.132029 16 S 2.682399 3.029892 2.679761 3.041101 2.680595 17 O 2.852894 2.375645 1.443936 2.409402 2.945424 18 O 3.896777 4.266399 3.585492 3.451227 2.960368 19 H 3.379228 2.219385 1.108405 2.225651 3.488503 6 7 8 9 10 6 C 0.000000 7 H 3.440710 0.000000 8 H 2.225588 2.601628 0.000000 9 H 1.104511 4.323132 2.461932 0.000000 10 C 3.766815 4.235802 5.085992 4.661721 0.000000 11 C 2.497104 5.079779 4.240495 2.663565 3.026829 12 H 4.262598 5.163434 5.708973 4.988063 1.082030 13 H 4.614414 4.399990 5.736179 5.587566 1.081048 14 H 3.500805 5.703483 5.176474 3.743973 2.818843 15 H 2.771755 5.729447 4.403023 2.481399 4.106396 16 S 1.879028 3.992534 3.483173 2.485090 4.231476 17 O 2.683477 3.151924 3.847698 3.674560 3.416628 18 O 2.693746 5.281818 4.703342 3.027357 4.375028 19 H 3.747665 2.502322 4.343934 4.851744 2.693632 11 12 13 14 15 11 C 0.000000 12 H 2.822095 0.000000 13 H 4.107388 1.804248 0.000000 14 H 1.080690 2.241955 3.856647 0.000000 15 H 1.079884 3.857623 5.186679 1.801283 0.000000 16 S 3.699929 4.886110 4.855526 4.544902 4.050994 17 O 4.186117 4.328652 3.710592 4.794815 4.883003 18 O 3.559643 4.792224 5.064503 4.247106 3.825503 19 H 4.689093 3.775483 2.501764 5.014101 5.614462 16 17 18 19 16 S 0.000000 17 O 1.702425 0.000000 18 O 1.455883 2.610837 0.000000 19 H 3.580595 2.012779 4.401354 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 -0.348842 -0.985951 1.704442 2 6 0 0.140349 -1.910691 0.862924 3 6 0 0.460102 -1.404175 -0.528078 4 6 0 1.376158 -0.188647 -0.408914 5 6 0 0.851690 0.822582 0.542732 6 6 0 -0.458439 0.401418 1.164103 7 1 0 0.294093 -2.955127 1.088062 8 1 0 -0.656509 -1.171468 2.726165 9 1 0 -0.847698 1.136499 1.890793 10 6 0 2.509874 -0.086145 -1.103118 11 6 0 1.441351 1.986495 0.826678 12 1 0 3.172560 0.766780 -1.038645 13 1 0 2.856289 -0.839778 -1.796442 14 1 0 2.368576 2.309689 0.375358 15 1 0 1.034213 2.710085 1.517189 16 16 0 -1.630071 0.256930 -0.297797 17 8 0 -0.788482 -0.977251 -1.114361 18 8 0 -1.560848 1.515192 -1.026895 19 1 0 0.820793 -2.180416 -1.232289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573216 1.1200848 0.9691005 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 352.8252269023 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000008 0.000202 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588283500E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9991 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 -0.000022852 0.000033270 -0.000008125 2 6 0.000001097 -0.000027081 -0.000033339 3 6 0.000044644 -0.000003787 0.000022783 4 6 0.000010420 0.000009611 0.000009753 5 6 -0.000029859 0.000005328 -0.000012775 6 6 0.000035601 -0.000004782 0.000050335 7 1 -0.000004231 -0.000009977 0.000013141 8 1 0.000001708 -0.000003684 0.000000610 9 1 -0.000004466 0.000000103 -0.000021356 10 6 0.000008490 -0.000010568 0.000013194 11 6 0.000009463 -0.000002032 -0.000008923 12 1 -0.000001782 0.000003964 -0.000009756 13 1 -0.000001343 0.000000090 -0.000006769 14 1 -0.000002341 -0.000000881 0.000003122 15 1 -0.000000944 0.000001813 0.000005354 16 16 0.000017261 -0.000067907 -0.000013052 17 8 -0.000060025 0.000073108 0.000013028 18 8 -0.000000686 0.000011096 -0.000012048 19 1 -0.000000158 -0.000007688 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073108 RMS 0.000021904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061368 RMS 0.000009751 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 1 2 3 4 5 6 7 8 DE= -2.29D-07 DEPred=-1.96D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.01000 0.01212 0.01351 0.01778 Eigenvalues --- 0.01979 0.02092 0.02886 0.02947 0.03197 Eigenvalues --- 0.03708 0.04844 0.05048 0.05499 0.07166 Eigenvalues --- 0.07853 0.08448 0.10532 0.11427 0.12156 Eigenvalues --- 0.13305 0.15923 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16042 0.18167 0.20580 0.21827 Eigenvalues --- 0.24995 0.25079 0.27101 0.28545 0.30147 Eigenvalues --- 0.31498 0.32673 0.32889 0.33478 0.34043 Eigenvalues --- 0.35489 0.35810 0.35832 0.35916 0.36017 Eigenvalues --- 0.36198 0.39234 0.52774 0.58549 0.61152 Eigenvalues --- 0.86335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.36023997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06172 0.01482 -0.13090 0.05558 -0.00121 Iteration 1 RMS(Cart)= 0.00019409 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00003 0.00000 0.00006 0.00006 2.53723 R2 2.82118 -0.00001 -0.00002 -0.00002 -0.00004 2.82115 R3 2.04667 0.00000 -0.00001 0.00000 -0.00001 2.04665 R4 2.86198 -0.00001 -0.00006 -0.00001 -0.00007 2.86191 R5 2.03983 0.00002 0.00004 0.00003 0.00007 2.03990 R6 2.88508 0.00000 0.00001 0.00001 0.00002 2.88509 R7 2.72864 0.00003 0.00003 0.00009 0.00011 2.72876 R8 2.09458 0.00001 0.00002 0.00001 0.00003 2.09461 R9 2.80501 0.00000 -0.00003 0.00004 0.00001 2.80501 R10 2.51961 0.00001 -0.00002 0.00004 0.00002 2.51962 R11 2.85337 -0.00001 -0.00003 -0.00001 -0.00004 2.85333 R12 2.52335 0.00000 0.00000 0.00002 0.00002 2.52336 R13 2.08722 0.00000 -0.00004 0.00001 -0.00003 2.08720 R14 3.55085 0.00002 0.00006 0.00005 0.00011 3.55096 R15 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R16 2.04289 0.00000 0.00000 0.00001 0.00001 2.04289 R17 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R18 2.04068 0.00000 0.00001 0.00001 0.00001 2.04070 R19 3.21712 -0.00006 -0.00007 -0.00015 -0.00023 3.21689 R20 2.75122 0.00002 0.00008 0.00000 0.00007 2.75130 A1 2.02636 0.00000 -0.00002 0.00001 -0.00001 2.02634 A2 2.18562 0.00000 0.00000 -0.00002 -0.00002 2.18560 A3 2.07119 0.00000 0.00002 0.00001 0.00003 2.07122 A4 2.00671 -0.00001 0.00003 -0.00002 0.00001 2.00673 A5 2.19889 0.00000 -0.00004 -0.00002 -0.00007 2.19882 A6 2.07727 0.00001 0.00001 0.00004 0.00005 2.07732 A7 1.89787 0.00002 0.00003 0.00010 0.00013 1.89799 A8 1.86423 -0.00002 0.00002 -0.00016 -0.00014 1.86410 A9 2.00206 0.00000 0.00000 0.00002 0.00003 2.00208 A10 1.89139 0.00000 -0.00007 0.00000 -0.00006 1.89133 A11 1.99535 0.00000 0.00002 0.00001 0.00003 1.99538 A12 1.80337 0.00001 -0.00001 -0.00001 -0.00002 1.80335 A13 1.96107 -0.00001 -0.00004 0.00000 -0.00004 1.96103 A14 2.13029 0.00000 0.00002 -0.00003 -0.00001 2.13028 A15 2.19182 0.00001 0.00002 0.00003 0.00005 2.19187 A16 1.96101 0.00000 0.00004 -0.00001 0.00004 1.96105 A17 2.18233 -0.00001 -0.00003 -0.00001 -0.00004 2.18229 A18 2.13978 0.00000 -0.00001 0.00001 0.00000 2.13978 A19 1.92246 0.00001 0.00010 0.00002 0.00011 1.92257 A20 1.98911 0.00001 0.00009 0.00009 0.00019 1.98930 A21 1.82958 -0.00001 -0.00007 -0.00005 -0.00012 1.82946 A22 1.97241 0.00000 0.00000 0.00000 0.00000 1.97241 A23 1.81553 0.00000 -0.00005 0.00002 -0.00002 1.81551 A24 1.92123 -0.00001 -0.00009 -0.00010 -0.00019 1.92103 A25 2.15356 0.00000 0.00000 -0.00001 0.00000 2.15356 A26 2.15652 0.00000 -0.00001 0.00001 0.00000 2.15652 A27 1.97304 0.00000 0.00000 0.00000 0.00000 1.97304 A28 2.15407 0.00000 0.00000 0.00000 0.00001 2.15408 A29 2.15741 0.00000 -0.00001 -0.00001 -0.00001 2.15740 A30 1.97157 0.00000 0.00000 0.00000 0.00001 1.97158 A31 1.69177 0.00000 -0.00002 0.00000 -0.00002 1.69175 A32 1.86870 0.00001 0.00000 0.00003 0.00003 1.86873 A33 1.94211 0.00000 0.00015 -0.00002 0.00013 1.94224 A34 2.03427 0.00002 0.00005 0.00004 0.00009 2.03436 D1 -0.03618 0.00000 0.00008 -0.00012 -0.00004 -0.03622 D2 3.13275 0.00000 0.00007 -0.00004 0.00002 3.13278 D3 3.11219 0.00000 0.00008 -0.00003 0.00005 3.11224 D4 -0.00206 0.00000 0.00006 0.00005 0.00011 -0.00195 D5 -0.88560 0.00001 0.00006 0.00008 0.00014 -0.88546 D6 -3.12360 -0.00001 -0.00009 -0.00002 -0.00011 -3.12371 D7 1.05788 0.00001 0.00002 0.00009 0.00010 1.05798 D8 2.24968 0.00001 0.00007 -0.00001 0.00006 2.24974 D9 0.01168 -0.00001 -0.00009 -0.00011 -0.00019 0.01149 D10 -2.09003 0.00000 0.00002 0.00000 0.00002 -2.09001 D11 0.92836 -0.00001 -0.00006 -0.00002 -0.00008 0.92828 D12 -1.10936 0.00000 -0.00001 0.00001 0.00001 -1.10935 D13 -3.09613 0.00000 0.00000 0.00011 0.00010 -3.09602 D14 -2.23854 -0.00001 -0.00005 -0.00009 -0.00014 -2.23867 D15 2.00693 0.00000 0.00001 -0.00006 -0.00005 2.00688 D16 0.02016 0.00001 0.00001 0.00004 0.00005 0.02021 D17 -0.88027 0.00000 -0.00013 0.00025 0.00012 -0.88015 D18 2.26410 0.00001 -0.00007 0.00045 0.00038 2.26448 D19 1.13999 -0.00001 -0.00012 0.00011 -0.00001 1.13998 D20 -1.99883 -0.00001 -0.00007 0.00032 0.00025 -1.99858 D21 3.14051 -0.00001 -0.00017 0.00012 -0.00006 3.14045 D22 0.00169 0.00000 -0.00012 0.00032 0.00020 0.00189 D23 1.04230 0.00001 -0.00024 0.00027 0.00003 1.04234 D24 -0.99970 0.00001 -0.00025 0.00024 -0.00001 -0.99971 D25 -3.12284 0.00000 -0.00023 0.00022 -0.00001 -3.12285 D26 0.00259 0.00000 0.00027 -0.00031 -0.00004 0.00255 D27 -3.12749 0.00000 0.00029 -0.00042 -0.00013 -3.12762 D28 3.14129 -0.00001 0.00021 -0.00052 -0.00031 3.14098 D29 0.01121 -0.00001 0.00023 -0.00063 -0.00040 0.01081 D30 3.13675 -0.00001 -0.00008 -0.00039 -0.00047 3.13628 D31 0.00819 0.00000 -0.00009 0.00002 -0.00007 0.00812 D32 -0.00168 -0.00001 -0.00001 -0.00016 -0.00017 -0.00185 D33 -3.13025 0.00001 -0.00002 0.00025 0.00023 -3.13001 D34 0.87276 -0.00001 -0.00025 0.00016 -0.00008 0.87268 D35 3.11989 0.00001 -0.00004 0.00031 0.00027 3.12016 D36 -1.07984 0.00000 -0.00018 0.00020 0.00002 -1.07981 D37 -2.28002 -0.00001 -0.00027 0.00027 0.00000 -2.28001 D38 -0.03289 0.00001 -0.00006 0.00042 0.00036 -0.03253 D39 2.05057 0.00000 -0.00020 0.00031 0.00011 2.05068 D40 0.00910 0.00000 -0.00012 0.00011 -0.00001 0.00909 D41 3.13159 0.00000 0.00006 0.00005 0.00011 3.13170 D42 -3.11986 0.00000 -0.00009 -0.00001 -0.00010 -3.11996 D43 0.00263 0.00000 0.00008 -0.00007 0.00001 0.00264 D44 -0.93833 -0.00001 -0.00020 0.00013 -0.00008 -0.93841 D45 -2.94222 -0.00001 -0.00036 0.00014 -0.00022 -2.94243 D46 1.08070 0.00000 -0.00014 0.00014 -0.00001 1.08070 D47 -0.92318 0.00000 -0.00030 0.00015 -0.00015 -0.92333 D48 -3.08452 0.00000 -0.00022 0.00010 -0.00012 -3.08464 D49 1.19478 -0.00001 -0.00038 0.00012 -0.00026 1.19452 D50 -0.06165 0.00000 0.00029 -0.00028 0.00000 -0.06164 D51 1.88239 0.00000 0.00032 -0.00026 0.00006 1.88245 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-3.558947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4439 -DE/DX = 0.0 ! ! R8 R(3,19) 1.1084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4843 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,16) 1.879 -DE/DX = 0.0 ! ! R15 R(10,12) 1.082 -DE/DX = 0.0 ! ! R16 R(10,13) 1.081 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R19 R(16,17) 1.7024 -DE/DX = -0.0001 ! ! R20 R(16,18) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1017 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.2267 -DE/DX = 0.0 ! ! A3 A(6,1,8) 118.6705 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9762 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.987 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.0188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7397 -DE/DX = 0.0 ! ! A8 A(2,3,17) 106.8127 -DE/DX = 0.0 ! ! A9 A(2,3,19) 114.7094 -DE/DX = 0.0 ! ! A10 A(4,3,17) 108.3687 -DE/DX = 0.0 ! ! A11 A(4,3,19) 114.325 -DE/DX = 0.0 ! ! A12 A(17,3,19) 103.3256 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3608 -DE/DX = 0.0 ! ! A14 A(3,4,10) 122.0569 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.5821 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3577 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.0384 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.6005 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1486 -DE/DX = 0.0 ! ! A20 A(1,6,9) 113.9677 -DE/DX = 0.0 ! ! A21 A(1,6,16) 104.8273 -DE/DX = 0.0 ! ! A22 A(5,6,9) 113.0109 -DE/DX = 0.0 ! ! A23 A(5,6,16) 104.0224 -DE/DX = 0.0 ! ! A24 A(9,6,16) 110.0782 -DE/DX = 0.0 ! ! A25 A(4,10,12) 123.3902 -DE/DX = 0.0 ! ! A26 A(4,10,13) 123.5593 -DE/DX = 0.0 ! ! A27 A(12,10,13) 113.0468 -DE/DX = 0.0 ! ! A28 A(5,11,14) 123.419 -DE/DX = 0.0 ! ! A29 A(5,11,15) 123.6105 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9626 -DE/DX = 0.0 ! ! A31 A(6,16,17) 96.931 -DE/DX = 0.0 ! ! A32 A(6,16,18) 107.0687 -DE/DX = 0.0 ! ! A33 A(17,16,18) 111.2747 -DE/DX = 0.0 ! ! A34 A(3,17,16) 116.5552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0732 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.4936 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.3154 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.1178 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.7412 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -178.9691 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 60.612 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) 128.897 -DE/DX = 0.0 ! ! D9 D(8,1,6,9) 0.6691 -DE/DX = 0.0 ! ! D10 D(8,1,6,16) -119.7499 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 53.1911 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -63.5615 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -177.3951 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -128.2587 -DE/DX = 0.0 ! ! D15 D(7,2,3,17) 114.9887 -DE/DX = 0.0 ! ! D16 D(7,2,3,19) 1.1552 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -50.4359 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 129.7232 -DE/DX = 0.0 ! ! D19 D(17,3,4,5) 65.3164 -DE/DX = 0.0 ! ! D20 D(17,3,4,10) -114.5245 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 179.9377 -DE/DX = 0.0 ! ! D22 D(19,3,4,10) 0.0968 -DE/DX = 0.0 ! ! D23 D(2,3,17,16) 59.7196 -DE/DX = 0.0 ! ! D24 D(4,3,17,16) -57.2787 -DE/DX = 0.0 ! ! D25 D(19,3,17,16) -178.9257 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.1485 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.192 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 179.9826 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.6421 -DE/DX = 0.0 ! ! D30 D(3,4,10,12) 179.7225 -DE/DX = 0.0 ! ! D31 D(3,4,10,13) 0.4692 -DE/DX = 0.0 ! ! D32 D(5,4,10,12) -0.0965 -DE/DX = 0.0 ! ! D33 D(5,4,10,13) -179.3499 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 50.0056 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 178.7565 -DE/DX = 0.0 ! ! D36 D(4,5,6,16) -61.87 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -130.6353 -DE/DX = 0.0 ! ! D38 D(11,5,6,9) -1.8845 -DE/DX = 0.0 ! ! D39 D(11,5,6,16) 117.489 -DE/DX = 0.0 ! ! D40 D(4,5,11,14) 0.5214 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) 179.4267 -DE/DX = 0.0 ! ! D42 D(6,5,11,14) -178.7546 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 0.1507 -DE/DX = 0.0 ! ! D44 D(1,6,16,17) -53.7624 -DE/DX = 0.0 ! ! D45 D(1,6,16,18) -168.5766 -DE/DX = 0.0 ! ! D46 D(5,6,16,17) 61.9198 -DE/DX = 0.0 ! ! D47 D(5,6,16,18) -52.8945 -DE/DX = 0.0 ! ! D48 D(9,6,16,17) -176.7299 -DE/DX = 0.0 ! ! D49 D(9,6,16,18) 68.4559 -DE/DX = 0.0 ! ! D50 D(6,16,17,3) -3.5322 -DE/DX = 0.0 ! ! D51 D(18,16,17,3) 107.853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565801 -0.098266 1.708075 2 6 0 -0.163496 -1.332634 1.365887 3 6 0 0.410869 -1.453976 -0.030204 4 6 0 1.519724 -0.417749 -0.196159 5 6 0 1.086236 0.942950 0.208647 6 6 0 -0.344839 0.970553 0.689463 7 1 0 -0.238645 -2.217236 1.979893 8 1 0 -1.023273 0.170381 2.652291 9 1 0 -0.671945 1.974310 1.014146 10 6 0 2.727203 -0.741463 -0.659776 11 6 0 1.847473 2.038554 0.152182 12 1 0 3.526962 -0.024385 -0.790062 13 1 0 3.005041 -1.743594 -0.955082 14 1 0 2.866442 2.037424 -0.207806 15 1 0 1.505102 3.020054 0.444736 16 16 0 -1.338771 0.421043 -0.807496 17 8 0 -0.654696 -1.131398 -0.949695 18 8 0 -0.945392 1.275457 -1.918723 19 1 0 0.699638 -2.482811 -0.324605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.411109 1.514492 0.000000 4 C 2.842111 2.471889 1.526718 0.000000 5 C 2.462040 2.842414 2.501684 1.484345 0.000000 6 C 1.492907 2.407303 2.639575 2.487631 1.509941 7 H 2.161237 1.079431 2.246090 3.326442 3.857381 8 H 1.083049 2.157106 3.448344 3.863470 3.319380 9 H 2.188236 3.364241 3.743834 3.462686 2.191742 10 C 4.106617 3.578958 2.503885 1.333318 2.506827 11 C 3.579203 4.108769 3.780854 2.502435 1.335297 12 H 4.795504 4.469800 3.511574 2.129897 2.808968 13 H 4.748728 3.949102 2.769297 2.130726 3.500513 14 H 4.473485 4.797325 4.272149 2.800296 2.130831 15 H 3.950770 4.751698 4.630319 3.497063 2.132029 16 S 2.682399 3.029892 2.679761 3.041101 2.680595 17 O 2.852894 2.375645 1.443936 2.409402 2.945424 18 O 3.896777 4.266399 3.585492 3.451227 2.960368 19 H 3.379228 2.219385 1.108405 2.225651 3.488503 6 7 8 9 10 6 C 0.000000 7 H 3.440710 0.000000 8 H 2.225588 2.601628 0.000000 9 H 1.104511 4.323132 2.461932 0.000000 10 C 3.766815 4.235802 5.085992 4.661721 0.000000 11 C 2.497104 5.079779 4.240495 2.663565 3.026829 12 H 4.262598 5.163434 5.708973 4.988063 1.082030 13 H 4.614414 4.399990 5.736179 5.587566 1.081048 14 H 3.500805 5.703483 5.176474 3.743973 2.818843 15 H 2.771755 5.729447 4.403023 2.481399 4.106396 16 S 1.879028 3.992534 3.483173 2.485090 4.231476 17 O 2.683477 3.151924 3.847698 3.674560 3.416628 18 O 2.693746 5.281818 4.703342 3.027357 4.375028 19 H 3.747665 2.502322 4.343934 4.851744 2.693632 11 12 13 14 15 11 C 0.000000 12 H 2.822095 0.000000 13 H 4.107388 1.804248 0.000000 14 H 1.080690 2.241955 3.856647 0.000000 15 H 1.079884 3.857623 5.186679 1.801283 0.000000 16 S 3.699929 4.886110 4.855526 4.544902 4.050994 17 O 4.186117 4.328652 3.710592 4.794815 4.883003 18 O 3.559643 4.792224 5.064503 4.247106 3.825503 19 H 4.689093 3.775483 2.501764 5.014101 5.614462 16 17 18 19 16 S 0.000000 17 O 1.702425 0.000000 18 O 1.455883 2.610837 0.000000 19 H 3.580595 2.012779 4.401354 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 -0.348842 -0.985951 1.704442 2 6 0 0.140349 -1.910691 0.862924 3 6 0 0.460102 -1.404175 -0.528078 4 6 0 1.376158 -0.188647 -0.408914 5 6 0 0.851690 0.822582 0.542732 6 6 0 -0.458439 0.401418 1.164103 7 1 0 0.294093 -2.955127 1.088062 8 1 0 -0.656509 -1.171468 2.726165 9 1 0 -0.847698 1.136499 1.890793 10 6 0 2.509874 -0.086145 -1.103118 11 6 0 1.441351 1.986495 0.826678 12 1 0 3.172560 0.766780 -1.038645 13 1 0 2.856289 -0.839778 -1.796442 14 1 0 2.368576 2.309689 0.375358 15 1 0 1.034213 2.710085 1.517189 16 16 0 -1.630071 0.256930 -0.297797 17 8 0 -0.788482 -0.977251 -1.114361 18 8 0 -1.560848 1.515192 -1.026895 19 1 0 0.820793 -2.180416 -1.232289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573216 1.1200848 0.9691005 ********************************************************************** 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 -- -1.17310 -1.11269 -1.03891 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78180 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47268 -0.46710 -0.45291 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39721 -0.38790 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01787 0.03445 0.04160 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11656 0.12697 0.13545 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20426 0.20693 0.20978 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22117 0.22385 0.22813 Alpha virt. eigenvalues -- 0.23222 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250175 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414673 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850325 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821066 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311809 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839301 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839186 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822532 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572383 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652687 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.851077 Mulliken charges: 1 1 C -0.095700 2 C -0.250175 3 C 0.156551 4 C -0.047107 5 C 0.087701 6 C -0.414673 7 H 0.164193 8 H 0.149675 9 H 0.178934 10 C -0.311809 11 C -0.360113 12 H 0.160699 13 H 0.156916 14 H 0.162774 15 H 0.160814 16 S 1.177468 17 O -0.572383 18 O -0.652687 19 H 0.148923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053975 2 C -0.085983 3 C 0.305474 4 C -0.047107 5 C 0.087701 6 C -0.235740 10 C 0.005805 11 C -0.036524 16 S 1.177468 17 O -0.572383 18 O -0.652687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7570 Y= -1.5125 Z= 3.5045 Tot= 3.8913 N-N= 3.528252269023D+02 E-N=-6.337224159777D+02 KE=-3.453663627127D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.5658012829,-0.0982663568,1.7080752079|C,-0.163 4961585,-1.3326341892,1.3658865129|C,0.4108692592,-1.4539759752,-0.030 203508|C,1.5197241069,-0.417748631,-0.1961592001|C,1.0862357863,0.9429 49815,0.2086472924|C,-0.3448392572,0.9705532729,0.6894631661|H,-0.2386 451312,-2.2172355006,1.9798927918|H,-1.0232730102,0.1703805897,2.65229 06211|H,-0.6719450907,1.9743097276,1.0141462038|C,2.7272033804,-0.7414 625617,-0.6597764681|C,1.8474730007,2.0385535688,0.1521820723|H,3.5269 621932,-0.0243846244,-0.7900624829|H,3.0050410608,-1.7435935,-0.955081 8802|H,2.8664421659,2.0374238874,-0.2078060142|H,1.5051018087,3.020053 9304,0.4447357888|S,-1.3387707122,0.4210430149,-0.8074958645|O,-0.6546 964918,-1.1313979011,-0.9496949756|O,-0.9453918237,1.2754568611,-1.918 7233317|H,0.6996382762,-2.4828111276,-0.3246053317||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0323588|RMSD=4.989e-009|RMSF=2.190e-005|Dipole= 0.0121392,-0.0441073,1.5302845|PG=C01 [X(C8H8O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:06:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5658012829,-0.0982663568,1.7080752079 C,0,-0.1634961585,-1.3326341892,1.3658865129 C,0,0.4108692592,-1.4539759752,-0.030203508 C,0,1.5197241069,-0.417748631,-0.1961592001 C,0,1.0862357863,0.942949815,0.2086472924 C,0,-0.3448392572,0.9705532729,0.6894631661 H,0,-0.2386451312,-2.2172355006,1.9798927918 H,0,-1.0232730102,0.1703805897,2.6522906211 H,0,-0.6719450907,1.9743097276,1.0141462038 C,0,2.7272033804,-0.7414625617,-0.6597764681 C,0,1.8474730007,2.0385535688,0.1521820723 H,0,3.5269621932,-0.0243846244,-0.7900624829 H,0,3.0050410608,-1.7435935,-0.9550818802 H,0,2.8664421659,2.0374238874,-0.2078060142 H,0,1.5051018087,3.0200539304,0.4447357888 S,0,-1.3387707122,0.4210430149,-0.8074958645 O,0,-0.6546964918,-1.1313979011,-0.9496949756 O,0,-0.9453918237,1.2754568611,-1.9187233317 H,0,0.6996382762,-2.4828111276,-0.3246053317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4929 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4439 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4843 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5099 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3353 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.879 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.082 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.7024 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1017 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.2267 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.6705 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.9762 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 125.987 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.0188 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7397 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 106.8127 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 114.7094 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 108.3687 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 114.325 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 103.3256 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3608 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 122.0569 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 125.5821 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.3577 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.0384 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.6005 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.1486 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 113.9677 calculate D2E/DX2 analytically ! ! A21 A(1,6,16) 104.8273 calculate D2E/DX2 analytically ! ! A22 A(5,6,9) 113.0109 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 104.0224 calculate D2E/DX2 analytically ! ! A24 A(9,6,16) 110.0782 calculate D2E/DX2 analytically ! ! A25 A(4,10,12) 123.3902 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 123.5593 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 113.0468 calculate D2E/DX2 analytically ! ! A28 A(5,11,14) 123.419 calculate D2E/DX2 analytically ! ! A29 A(5,11,15) 123.6105 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.9626 calculate D2E/DX2 analytically ! ! A31 A(6,16,17) 96.931 calculate D2E/DX2 analytically ! ! A32 A(6,16,18) 107.0687 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 111.2747 calculate D2E/DX2 analytically ! ! A34 A(3,17,16) 116.5552 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0732 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 179.4936 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.3154 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -0.1178 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.7412 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) -178.9691 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 60.612 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,5) 128.897 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,9) 0.6691 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,16) -119.7499 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 53.1911 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -63.5615 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -177.3951 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -128.2587 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,17) 114.9887 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,19) 1.1552 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -50.4359 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 129.7232 calculate D2E/DX2 analytically ! ! D19 D(17,3,4,5) 65.3164 calculate D2E/DX2 analytically ! ! D20 D(17,3,4,10) -114.5245 calculate D2E/DX2 analytically ! ! D21 D(19,3,4,5) 179.9377 calculate D2E/DX2 analytically ! ! D22 D(19,3,4,10) 0.0968 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,16) 59.7196 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,16) -57.2787 calculate D2E/DX2 analytically ! ! D25 D(19,3,17,16) -178.9257 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.1485 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.192 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 179.9826 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.6421 calculate D2E/DX2 analytically ! ! D30 D(3,4,10,12) 179.7225 calculate D2E/DX2 analytically ! ! D31 D(3,4,10,13) 0.4692 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,12) -0.0965 calculate D2E/DX2 analytically ! ! D33 D(5,4,10,13) -179.3499 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 50.0056 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) 178.7565 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,16) -61.87 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -130.6353 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,9) -1.8845 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,16) 117.489 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,14) 0.5214 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,15) 179.4267 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,14) -178.7546 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,15) 0.1507 calculate D2E/DX2 analytically ! ! D44 D(1,6,16,17) -53.7624 calculate D2E/DX2 analytically ! ! D45 D(1,6,16,18) -168.5766 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,17) 61.9198 calculate D2E/DX2 analytically ! ! D47 D(5,6,16,18) -52.8945 calculate D2E/DX2 analytically ! ! D48 D(9,6,16,17) -176.7299 calculate D2E/DX2 analytically ! ! D49 D(9,6,16,18) 68.4559 calculate D2E/DX2 analytically ! ! D50 D(6,16,17,3) -3.5322 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,3) 107.853 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 -0.565801 -0.098266 1.708075 2 6 0 -0.163496 -1.332634 1.365887 3 6 0 0.410869 -1.453976 -0.030204 4 6 0 1.519724 -0.417749 -0.196159 5 6 0 1.086236 0.942950 0.208647 6 6 0 -0.344839 0.970553 0.689463 7 1 0 -0.238645 -2.217236 1.979893 8 1 0 -1.023273 0.170381 2.652291 9 1 0 -0.671945 1.974310 1.014146 10 6 0 2.727203 -0.741463 -0.659776 11 6 0 1.847473 2.038554 0.152182 12 1 0 3.526962 -0.024385 -0.790062 13 1 0 3.005041 -1.743594 -0.955082 14 1 0 2.866442 2.037424 -0.207806 15 1 0 1.505102 3.020054 0.444736 16 16 0 -1.338771 0.421043 -0.807496 17 8 0 -0.654696 -1.131398 -0.949695 18 8 0 -0.945392 1.275457 -1.918723 19 1 0 0.699638 -2.482811 -0.324605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.411109 1.514492 0.000000 4 C 2.842111 2.471889 1.526718 0.000000 5 C 2.462040 2.842414 2.501684 1.484345 0.000000 6 C 1.492907 2.407303 2.639575 2.487631 1.509941 7 H 2.161237 1.079431 2.246090 3.326442 3.857381 8 H 1.083049 2.157106 3.448344 3.863470 3.319380 9 H 2.188236 3.364241 3.743834 3.462686 2.191742 10 C 4.106617 3.578958 2.503885 1.333318 2.506827 11 C 3.579203 4.108769 3.780854 2.502435 1.335297 12 H 4.795504 4.469800 3.511574 2.129897 2.808968 13 H 4.748728 3.949102 2.769297 2.130726 3.500513 14 H 4.473485 4.797325 4.272149 2.800296 2.130831 15 H 3.950770 4.751698 4.630319 3.497063 2.132029 16 S 2.682399 3.029892 2.679761 3.041101 2.680595 17 O 2.852894 2.375645 1.443936 2.409402 2.945424 18 O 3.896777 4.266399 3.585492 3.451227 2.960368 19 H 3.379228 2.219385 1.108405 2.225651 3.488503 6 7 8 9 10 6 C 0.000000 7 H 3.440710 0.000000 8 H 2.225588 2.601628 0.000000 9 H 1.104511 4.323132 2.461932 0.000000 10 C 3.766815 4.235802 5.085992 4.661721 0.000000 11 C 2.497104 5.079779 4.240495 2.663565 3.026829 12 H 4.262598 5.163434 5.708973 4.988063 1.082030 13 H 4.614414 4.399990 5.736179 5.587566 1.081048 14 H 3.500805 5.703483 5.176474 3.743973 2.818843 15 H 2.771755 5.729447 4.403023 2.481399 4.106396 16 S 1.879028 3.992534 3.483173 2.485090 4.231476 17 O 2.683477 3.151924 3.847698 3.674560 3.416628 18 O 2.693746 5.281818 4.703342 3.027357 4.375028 19 H 3.747665 2.502322 4.343934 4.851744 2.693632 11 12 13 14 15 11 C 0.000000 12 H 2.822095 0.000000 13 H 4.107388 1.804248 0.000000 14 H 1.080690 2.241955 3.856647 0.000000 15 H 1.079884 3.857623 5.186679 1.801283 0.000000 16 S 3.699929 4.886110 4.855526 4.544902 4.050994 17 O 4.186117 4.328652 3.710592 4.794815 4.883003 18 O 3.559643 4.792224 5.064503 4.247106 3.825503 19 H 4.689093 3.775483 2.501764 5.014101 5.614462 16 17 18 19 16 S 0.000000 17 O 1.702425 0.000000 18 O 1.455883 2.610837 0.000000 19 H 3.580595 2.012779 4.401354 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 -0.348842 -0.985951 1.704442 2 6 0 0.140349 -1.910691 0.862924 3 6 0 0.460102 -1.404175 -0.528078 4 6 0 1.376158 -0.188647 -0.408914 5 6 0 0.851690 0.822582 0.542732 6 6 0 -0.458439 0.401418 1.164103 7 1 0 0.294093 -2.955127 1.088062 8 1 0 -0.656509 -1.171468 2.726165 9 1 0 -0.847698 1.136499 1.890793 10 6 0 2.509874 -0.086145 -1.103118 11 6 0 1.441351 1.986495 0.826678 12 1 0 3.172560 0.766780 -1.038645 13 1 0 2.856289 -0.839778 -1.796442 14 1 0 2.368576 2.309689 0.375358 15 1 0 1.034213 2.710085 1.517189 16 16 0 -1.630071 0.256930 -0.297797 17 8 0 -0.788482 -0.977251 -1.114361 18 8 0 -1.560848 1.515192 -1.026895 19 1 0 0.820793 -2.180416 -1.232289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573216 1.1200848 0.9691005 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 352.8252269023 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_products_PM6_opt.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) = -0.323588283479E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 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 -- -1.17310 -1.11269 -1.03891 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78180 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47268 -0.46710 -0.45291 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39721 -0.38790 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01787 0.03445 0.04160 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11656 0.12697 0.13545 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20426 0.20693 0.20978 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22117 0.22385 0.22813 Alpha virt. eigenvalues -- 0.23222 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250175 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414673 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850325 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821066 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311809 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839301 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837226 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839186 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822532 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572383 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652687 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.851077 Mulliken charges: 1 1 C -0.095700 2 C -0.250175 3 C 0.156551 4 C -0.047107 5 C 0.087701 6 C -0.414673 7 H 0.164193 8 H 0.149675 9 H 0.178934 10 C -0.311809 11 C -0.360113 12 H 0.160699 13 H 0.156916 14 H 0.162774 15 H 0.160814 16 S 1.177468 17 O -0.572383 18 O -0.652687 19 H 0.148923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053975 2 C -0.085983 3 C 0.305474 4 C -0.047107 5 C 0.087701 6 C -0.235740 10 C 0.005805 11 C -0.036524 16 S 1.177468 17 O -0.572383 18 O -0.652687 APT charges: 1 1 C -0.051723 2 C -0.365442 3 C 0.368617 4 C -0.046807 5 C 0.177793 6 C -0.547226 7 H 0.202661 8 H 0.173212 9 H 0.170831 10 C -0.393407 11 C -0.468793 12 H 0.170111 13 H 0.202103 14 H 0.175473 15 H 0.205941 16 S 1.409686 17 O -0.773036 18 O -0.714662 19 H 0.104675 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121489 2 C -0.162782 3 C 0.473292 4 C -0.046807 5 C 0.177793 6 C -0.376395 10 C -0.021193 11 C -0.087379 16 S 1.409686 17 O -0.773036 18 O -0.714662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7570 Y= -1.5125 Z= 3.5045 Tot= 3.8913 N-N= 3.528252269023D+02 E-N=-6.337224159684D+02 KE=-3.453663627171D+01 Exact polarizability: 89.180 -7.497 110.073 -9.832 12.789 79.792 Approx polarizability: 63.269 -7.836 92.933 -10.002 9.841 63.861 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 --- -1.5905 -0.2874 -0.0584 0.1113 0.8782 1.1495 Low frequencies --- 55.6601 111.1083 177.5358 Diagonal vibrational polarizability: 31.2550788 11.5938931 24.3932797 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 -- 55.6601 111.1083 177.5357 Red. masses -- 4.0856 6.3264 5.3438 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3188 4.3234 4.9733 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 2 6 -0.02 -0.03 -0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 3 6 -0.01 0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 4 6 0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 -0.01 0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 6 6 0.04 -0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 7 1 -0.04 -0.04 -0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 8 1 0.06 -0.06 -0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 0.07 -0.04 0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.19 -0.16 0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 11 6 -0.11 0.10 -0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 13 1 0.24 -0.21 0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 14 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 15 1 -0.16 0.15 -0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 16 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 17 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 18 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 19 1 -0.04 0.03 -0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 4 5 6 A A A Frequencies -- 226.4067 293.3091 302.7379 Red. masses -- 7.0802 6.4160 3.2788 Frc consts -- 0.2138 0.3252 0.1770 IR Inten -- 14.5719 5.2929 5.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 2 6 0.22 0.06 0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 3 6 0.02 -0.04 0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 5 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 6 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 7 1 0.46 0.13 0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.14 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 10 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 11 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 12 1 0.05 -0.10 0.03 0.04 -0.15 -0.26 -0.10 0.35 0.25 13 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 0.27 0.37 0.03 14 1 0.06 -0.11 0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 15 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 16 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 17 8 -0.07 -0.15 0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 18 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 19 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 7 8 9 A A A Frequencies -- 345.4212 363.7062 392.4211 Red. masses -- 3.5127 6.8714 2.6573 Frc consts -- 0.2469 0.5355 0.2411 IR Inten -- 0.8969 35.0706 2.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 2 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 4 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 5 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 6 6 -0.04 -0.04 0.06 0.17 0.01 0.05 -0.06 -0.02 0.06 7 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 8 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.07 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 10 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 11 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 13 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 14 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 15 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 16 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 17 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 18 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 19 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 10 11 12 A A A Frequencies -- 445.4369 470.6077 512.2488 Red. masses -- 3.3248 2.9838 3.6142 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1996 7.9514 10.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.03 0.03 0.04 0.11 0.17 0.02 -0.09 0.08 0.03 3 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 6 6 -0.02 0.00 0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 7 1 0.11 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 8 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 11 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 13 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 14 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 15 1 0.28 -0.29 0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 16 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 17 8 0.07 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 18 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 19 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 14 15 A A A Frequencies -- 562.0341 614.5686 618.2512 Red. masses -- 2.7392 1.8392 1.2965 Frc consts -- 0.5098 0.4093 0.2920 IR Inten -- 9.0122 6.2454 5.1475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 0.02 0.00 -0.02 2 6 0.07 -0.08 0.11 0.00 -0.03 0.07 -0.02 -0.06 0.02 3 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 0.02 -0.03 0.03 4 6 -0.05 -0.04 -0.02 -0.01 0.07 -0.07 -0.05 0.03 -0.04 5 6 0.15 0.05 0.00 0.00 0.05 -0.06 -0.03 0.03 -0.05 6 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 -0.02 0.00 -0.04 7 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 -0.10 -0.07 0.03 8 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 0.02 0.05 -0.01 9 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 -0.02 -0.02 10 6 -0.03 0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 11 6 0.06 0.12 0.03 0.03 0.03 0.00 0.01 0.00 0.00 12 1 -0.14 0.11 0.10 0.09 -0.03 0.05 0.34 -0.32 0.54 13 1 0.12 0.08 0.07 0.03 0.01 -0.01 -0.34 0.29 -0.47 14 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 -0.02 0.02 -0.04 15 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 0.07 -0.05 0.10 16 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 0.01 0.01 17 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 0.06 0.01 0.03 18 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 630.2996 698.0653 751.3020 Red. masses -- 6.4660 3.5313 4.7982 Frc consts -- 1.5135 1.0138 1.5957 IR Inten -- 59.8760 47.4026 3.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 5 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 6 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 7 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 8 1 -0.25 -0.07 -0.13 -0.34 -0.26 -0.16 -0.25 -0.22 -0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 10 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 13 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 14 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 15 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 16 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 17 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 18 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 19 20 21 A A A Frequencies -- 821.2881 837.5946 864.4494 Red. masses -- 2.3184 3.9204 1.8653 Frc consts -- 0.9214 1.6205 0.8213 IR Inten -- 14.0512 3.1176 15.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 6 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 7 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 13 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 14 1 0.05 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 15 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 16 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.11 -0.01 0.12 0.03 -0.03 0.02 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 22 23 24 A A A Frequencies -- 932.0302 948.8036 966.8421 Red. masses -- 1.7884 1.5847 1.5874 Frc consts -- 0.9153 0.8405 0.8743 IR Inten -- 7.2889 9.8331 3.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 2 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 3 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 7 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.22 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 13 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 14 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 15 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 16 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 -0.02 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 25 26 27 A A A Frequencies -- 1029.6161 1036.0930 1041.9994 Red. masses -- 1.3829 3.1232 1.4187 Frc consts -- 0.8638 1.9754 0.9075 IR Inten -- 15.2918 64.9521 133.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 3 6 0.02 -0.01 0.01 0.28 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 6 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 7 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 8 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.07 10 6 -0.03 0.02 -0.04 0.02 -0.10 0.05 0.08 -0.05 0.12 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.01 0.04 12 1 0.08 -0.08 0.15 -0.33 0.20 -0.07 -0.28 0.27 -0.52 13 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 14 1 -0.34 0.30 -0.49 0.03 0.06 0.08 -0.10 0.07 -0.16 15 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 16 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.19 0.08 -0.08 0.04 -0.01 0.02 18 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 19 1 0.03 0.01 0.00 0.44 0.13 -0.01 -0.10 -0.11 0.11 28 29 30 A A A Frequencies -- 1060.8742 1074.0079 1091.9422 Red. masses -- 2.0677 2.3500 1.9652 Frc consts -- 1.3711 1.5971 1.3805 IR Inten -- 9.5253 139.3761 118.2833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 6 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 7 1 0.00 0.13 -0.01 -0.14 0.02 0.31 0.11 -0.06 -0.20 8 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 10 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 13 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 14 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 15 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 -0.08 16 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 17 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 19 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 31 32 33 A A A Frequencies -- 1118.5237 1145.9186 1195.4629 Red. masses -- 1.7412 1.1686 1.4635 Frc consts -- 1.2835 0.9041 1.2323 IR Inten -- 52.4902 3.5670 6.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.02 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 0.03 -0.01 0.01 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.03 0.12 0.05 5 6 0.04 -0.02 0.00 -0.05 0.01 0.04 -0.09 0.02 0.07 6 6 -0.14 0.10 -0.06 0.05 0.03 0.01 0.04 0.00 -0.04 7 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 -0.01 0.01 0.09 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 0.04 -0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 0.32 0.32 -0.18 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.03 12 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.12 0.06 0.12 13 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 0.15 0.09 -0.05 14 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 15 1 0.12 0.07 0.03 -0.06 -0.06 0.01 -0.15 -0.14 0.01 16 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.01 18 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 -0.70 -0.30 -0.05 34 35 36 A A A Frequencies -- 1198.6822 1225.2309 1257.9960 Red. masses -- 1.4976 2.2688 1.8268 Frc consts -- 1.2678 2.0067 1.7033 IR Inten -- 20.4020 13.9126 41.9586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 -0.03 0.02 -0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 3 6 0.10 0.02 0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 -0.03 -0.06 -0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 0.04 -0.01 -0.02 0.06 -0.01 -0.05 -0.01 0.00 0.02 6 6 -0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 7 1 0.11 0.01 -0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 8 1 0.03 -0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 -0.13 -0.21 0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 -0.01 0.02 0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 -0.01 0.02 0.01 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.03 -0.02 -0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 13 1 -0.14 -0.06 0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 14 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 15 1 0.07 0.07 -0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 16 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.04 -0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 1 -0.62 0.28 -0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 1311.2843 1312.6669 1330.4560 Red. masses -- 2.2577 2.4241 1.1563 Frc consts -- 2.2872 2.4610 1.2059 IR Inten -- 16.4525 0.2200 18.1527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 5 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 6 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 7 1 0.22 -0.13 -0.59 0.05 -0.05 -0.19 0.00 0.00 0.00 8 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.01 -0.01 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 13 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 14 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 15 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1350.8166 1737.1114 1790.9161 Red. masses -- 1.4491 8.5743 9.7415 Frc consts -- 1.5580 15.2442 18.4089 IR Inten -- 40.2038 6.4176 6.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 3 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 6 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 7 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.02 -0.16 0.17 0.09 0.07 -0.03 10 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 11 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 12 1 0.22 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 13 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 14 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 15 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 43 44 45 A A A Frequencies -- 1803.4889 2705.5175 2720.1887 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0149 4.6041 4.6668 IR Inten -- 0.4998 55.6007 40.1034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 7 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 13 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 14 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 15 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 46 47 48 A A A Frequencies -- 2723.7306 2729.3760 2757.8938 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7990 4.8052 IR Inten -- 78.8287 75.7663 100.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.44 -0.09 8 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 13 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 14 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 15 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 2773.0735 2781.0641 2789.7392 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9020 4.8096 4.8370 IR Inten -- 157.4685 169.5827 124.1075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 8 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 10 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 12 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 13 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 14 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 15 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1329.634191611.254051862.28496 X 0.99515 0.07489 -0.06377 Y -0.07158 0.99604 0.05275 Z 0.06747 -0.04793 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35732 1.12008 0.96910 Zero-point vibrational energy 353112.5 (Joules/Mol) 84.39591 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.08 159.86 255.43 325.75 422.01 (Kelvin) 435.57 496.98 523.29 564.61 640.88 677.10 737.01 808.64 884.23 889.52 906.86 1004.36 1080.95 1181.65 1205.11 1243.75 1340.98 1365.12 1391.07 1481.39 1490.70 1499.20 1526.36 1545.26 1571.06 1609.30 1648.72 1720.00 1724.63 1762.83 1809.97 1886.64 1888.63 1914.23 1943.52 2499.31 2576.73 2594.81 3892.63 3913.74 3918.84 3926.96 3967.99 3989.83 4001.33 4013.81 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.013 24.452 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841795 -105.554633 Total V=0 0.104897D+17 16.020764 36.889173 Vib (Bot) 0.235166D-59 -59.628626 -137.299986 Vib (Bot) 1 0.371187D+01 0.569593 1.311537 Vib (Bot) 2 0.184292D+01 0.265506 0.611350 Vib (Bot) 3 0.113228D+01 0.053954 0.124235 Vib (Bot) 4 0.871290D+00 -0.059837 -0.137780 Vib (Bot) 5 0.650804D+00 -0.186550 -0.429547 Vib (Bot) 6 0.627218D+00 -0.202581 -0.466461 Vib (Bot) 7 0.535709D+00 -0.271071 -0.624164 Vib (Bot) 8 0.502705D+00 -0.298687 -0.687752 Vib (Bot) 9 0.456702D+00 -0.340367 -0.783724 Vib (Bot) 10 0.386409D+00 -0.412953 -0.950859 Vib (Bot) 11 0.358234D+00 -0.445833 -1.026568 Vib (Bot) 12 0.317342D+00 -0.498472 -1.147775 Vib (Bot) 13 0.275988D+00 -0.559111 -1.287400 Vib (Bot) 14 0.239320D+00 -0.621022 -1.429956 Vib (Bot) 15 0.236976D+00 -0.625296 -1.439798 Vib (V=0) 0.171369D+03 2.233932 5.143820 Vib (V=0) 1 0.424540D+01 0.627918 1.445836 Vib (V=0) 2 0.240954D+01 0.381934 0.879436 Vib (V=0) 3 0.173776D+01 0.239991 0.552600 Vib (V=0) 4 0.150456D+01 0.177410 0.408502 Vib (V=0) 5 0.132070D+01 0.120804 0.278161 Vib (V=0) 6 0.130212D+01 0.114652 0.263997 Vib (V=0) 7 0.123279D+01 0.090890 0.209282 Vib (V=0) 8 0.120902D+01 0.082434 0.189812 Vib (V=0) 9 0.117718D+01 0.070844 0.163124 Vib (V=0) 10 0.113191D+01 0.053812 0.123908 Vib (V=0) 11 0.111509D+01 0.047309 0.108932 Vib (V=0) 12 0.109220D+01 0.038304 0.088198 Vib (V=0) 13 0.107111D+01 0.029835 0.068698 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105332D+01 0.022558 0.051942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715019D+06 5.854318 13.480064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022852 0.000033270 -0.000008125 2 6 0.000001097 -0.000027081 -0.000033339 3 6 0.000044644 -0.000003787 0.000022781 4 6 0.000010419 0.000009611 0.000009752 5 6 -0.000029857 0.000005328 -0.000012773 6 6 0.000035600 -0.000004781 0.000050335 7 1 -0.000004230 -0.000009977 0.000013140 8 1 0.000001709 -0.000003684 0.000000611 9 1 -0.000004466 0.000000103 -0.000021355 10 6 0.000008491 -0.000010567 0.000013194 11 6 0.000009463 -0.000002032 -0.000008924 12 1 -0.000001781 0.000003964 -0.000009755 13 1 -0.000001343 0.000000090 -0.000006770 14 1 -0.000002341 -0.000000881 0.000003122 15 1 -0.000000943 0.000001812 0.000005354 16 16 0.000017261 -0.000067909 -0.000013052 17 8 -0.000060026 0.000073110 0.000013028 18 8 -0.000000685 0.000011096 -0.000012048 19 1 -0.000000158 -0.000007688 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073110 RMS 0.000021904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061370 RMS 0.000009751 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02896 Eigenvalues --- 0.03560 0.03869 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05753 0.08009 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13702 0.14376 0.15113 Eigenvalues --- 0.15566 0.16562 0.20016 0.25077 0.25910 Eigenvalues --- 0.26108 0.26827 0.26916 0.27070 0.27925 Eigenvalues --- 0.28085 0.28596 0.30251 0.32563 0.34548 Eigenvalues --- 0.36375 0.43388 0.48699 0.64557 0.77300 Eigenvalues --- 0.78147 Angle between quadratic step and forces= 60.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039411 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00003 0.00000 0.00008 0.00008 2.53725 R2 2.82118 -0.00001 0.00000 -0.00010 -0.00010 2.82109 R3 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.86198 -0.00001 0.00000 -0.00009 -0.00009 2.86189 R5 2.03983 0.00002 0.00000 0.00006 0.00006 2.03988 R6 2.88508 0.00000 0.00000 -0.00004 -0.00004 2.88504 R7 2.72864 0.00003 0.00000 0.00027 0.00027 2.72892 R8 2.09458 0.00001 0.00000 0.00000 0.00000 2.09459 R9 2.80501 0.00000 0.00000 0.00001 0.00001 2.80502 R10 2.51961 0.00001 0.00000 0.00001 0.00001 2.51962 R11 2.85337 -0.00001 0.00000 -0.00008 -0.00008 2.85330 R12 2.52335 0.00000 0.00000 0.00001 0.00001 2.52336 R13 2.08722 0.00000 0.00000 -0.00004 -0.00004 2.08719 R14 3.55085 0.00002 0.00000 0.00031 0.00031 3.55116 R15 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04221 0.00000 0.00000 -0.00002 -0.00002 2.04219 R18 2.04068 0.00000 0.00000 0.00001 0.00001 2.04070 R19 3.21712 -0.00006 0.00000 -0.00055 -0.00055 3.21656 R20 2.75122 0.00002 0.00000 0.00003 0.00003 2.75125 A1 2.02636 0.00000 0.00000 0.00002 0.00002 2.02638 A2 2.18562 0.00000 0.00000 -0.00008 -0.00008 2.18553 A3 2.07119 0.00000 0.00000 0.00006 0.00006 2.07125 A4 2.00671 -0.00001 0.00000 -0.00002 -0.00002 2.00670 A5 2.19889 0.00000 0.00000 -0.00009 -0.00009 2.19880 A6 2.07727 0.00001 0.00000 0.00010 0.00010 2.07737 A7 1.89787 0.00002 0.00000 0.00022 0.00022 1.89809 A8 1.86423 -0.00002 0.00000 -0.00034 -0.00034 1.86389 A9 2.00206 0.00000 0.00000 0.00010 0.00010 2.00216 A10 1.89139 0.00000 0.00000 -0.00007 -0.00007 1.89132 A11 1.99535 0.00000 0.00000 0.00007 0.00007 1.99541 A12 1.80337 0.00001 0.00000 -0.00005 -0.00005 1.80332 A13 1.96107 -0.00001 0.00000 -0.00001 -0.00001 1.96106 A14 2.13029 0.00000 0.00000 -0.00004 -0.00004 2.13025 A15 2.19182 0.00001 0.00000 0.00005 0.00005 2.19187 A16 1.96101 0.00000 0.00000 0.00003 0.00003 1.96104 A17 2.18233 -0.00001 0.00000 -0.00007 -0.00007 2.18226 A18 2.13978 0.00000 0.00000 0.00004 0.00004 2.13983 A19 1.92246 0.00001 0.00000 0.00012 0.00012 1.92258 A20 1.98911 0.00001 0.00000 0.00023 0.00023 1.98935 A21 1.82958 -0.00001 0.00000 -0.00008 -0.00008 1.82951 A22 1.97241 0.00000 0.00000 0.00004 0.00004 1.97246 A23 1.81553 0.00000 0.00000 -0.00013 -0.00013 1.81540 A24 1.92123 -0.00001 0.00000 -0.00025 -0.00025 1.92098 A25 2.15356 0.00000 0.00000 -0.00002 -0.00002 2.15355 A26 2.15652 0.00000 0.00000 0.00001 0.00001 2.15653 A27 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A29 2.15741 0.00000 0.00000 -0.00003 -0.00003 2.15738 A30 1.97157 0.00000 0.00000 0.00002 0.00002 1.97159 A31 1.69177 0.00000 0.00000 -0.00005 -0.00005 1.69172 A32 1.86870 0.00001 0.00000 -0.00009 -0.00009 1.86861 A33 1.94211 0.00000 0.00000 0.00031 0.00031 1.94242 A34 2.03427 0.00002 0.00000 0.00019 0.00019 2.03446 D1 -0.03618 0.00000 0.00000 -0.00012 -0.00012 -0.03630 D2 3.13275 0.00000 0.00000 0.00003 0.00003 3.13279 D3 3.11219 0.00000 0.00000 -0.00010 -0.00010 3.11209 D4 -0.00206 0.00000 0.00000 0.00004 0.00004 -0.00201 D5 -0.88560 0.00001 0.00000 0.00021 0.00021 -0.88539 D6 -3.12360 -0.00001 0.00000 -0.00015 -0.00015 -3.12375 D7 1.05788 0.00001 0.00000 0.00007 0.00007 1.05795 D8 2.24968 0.00001 0.00000 0.00019 0.00019 2.24987 D9 0.01168 -0.00001 0.00000 -0.00016 -0.00016 0.01152 D10 -2.09003 0.00000 0.00000 0.00006 0.00006 -2.08997 D11 0.92836 -0.00001 0.00000 -0.00014 -0.00014 0.92822 D12 -1.10936 0.00000 0.00000 0.00001 0.00001 -1.10935 D13 -3.09613 0.00000 0.00000 0.00023 0.00023 -3.09590 D14 -2.23854 -0.00001 0.00000 -0.00028 -0.00028 -2.23882 D15 2.00693 0.00000 0.00000 -0.00013 -0.00013 2.00680 D16 0.02016 0.00001 0.00000 0.00009 0.00009 0.02025 D17 -0.88027 0.00000 0.00000 0.00037 0.00037 -0.87990 D18 2.26410 0.00001 0.00000 0.00063 0.00063 2.26472 D19 1.13999 -0.00001 0.00000 0.00005 0.00005 1.14004 D20 -1.99883 -0.00001 0.00000 0.00031 0.00031 -1.99852 D21 3.14051 -0.00001 0.00000 -0.00002 -0.00002 3.14049 D22 0.00169 0.00000 0.00000 0.00024 0.00024 0.00193 D23 1.04230 0.00001 0.00000 0.00049 0.00049 1.04280 D24 -0.99970 0.00001 0.00000 0.00044 0.00044 -0.99926 D25 -3.12284 0.00000 0.00000 0.00042 0.00042 -3.12242 D26 0.00259 0.00000 0.00000 -0.00033 -0.00033 0.00227 D27 -3.12749 0.00000 0.00000 -0.00048 -0.00048 -3.12797 D28 3.14129 -0.00001 0.00000 -0.00059 -0.00059 3.14070 D29 0.01121 -0.00001 0.00000 -0.00075 -0.00075 0.01046 D30 3.13675 -0.00001 0.00000 -0.00040 -0.00040 3.13635 D31 0.00819 0.00000 0.00000 -0.00011 -0.00011 0.00808 D32 -0.00168 -0.00001 0.00000 -0.00011 -0.00011 -0.00180 D33 -3.13025 0.00001 0.00000 0.00018 0.00018 -3.13007 D34 0.87276 -0.00001 0.00000 0.00006 0.00006 0.87282 D35 3.11989 0.00001 0.00000 0.00051 0.00051 3.12040 D36 -1.07984 0.00000 0.00000 0.00016 0.00016 -1.07968 D37 -2.28002 -0.00001 0.00000 0.00021 0.00021 -2.27981 D38 -0.03289 0.00001 0.00000 0.00066 0.00066 -0.03223 D39 2.05057 0.00000 0.00000 0.00031 0.00031 2.05088 D40 0.00910 0.00000 0.00000 0.00007 0.00007 0.00917 D41 3.13159 0.00000 0.00000 0.00019 0.00019 3.13177 D42 -3.11986 0.00000 0.00000 -0.00010 -0.00010 -3.11996 D43 0.00263 0.00000 0.00000 0.00002 0.00002 0.00265 D44 -0.93833 -0.00001 0.00000 0.00026 0.00026 -0.93807 D45 -2.94222 -0.00001 0.00000 -0.00003 -0.00003 -2.94225 D46 1.08070 0.00000 0.00000 0.00032 0.00032 1.08102 D47 -0.92318 0.00000 0.00000 0.00002 0.00002 -0.92316 D48 -3.08452 0.00000 0.00000 0.00017 0.00017 -3.08435 D49 1.19478 -0.00001 0.00000 -0.00013 -0.00013 1.19465 D50 -0.06165 0.00000 0.00000 -0.00053 -0.00053 -0.06218 D51 1.88239 0.00000 0.00000 -0.00056 -0.00056 1.88183 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-6.038529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5658012829,-0.0982663568,1.7080752079|C,- 0.1634961585,-1.3326341892,1.3658865129|C,0.4108692592,-1.4539759752,- 0.030203508|C,1.5197241069,-0.417748631,-0.1961592001|C,1.0862357863,0 .942949815,0.2086472924|C,-0.3448392572,0.9705532729,0.6894631661|H,-0 .2386451312,-2.2172355006,1.9798927918|H,-1.0232730102,0.1703805897,2. 6522906211|H,-0.6719450907,1.9743097276,1.0141462038|C,2.7272033804,-0 .7414625617,-0.6597764681|C,1.8474730007,2.0385535688,0.1521820723|H,3 .5269621932,-0.0243846244,-0.7900624829|H,3.0050410608,-1.7435935,-0.9 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:06:12 2017.