Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99795 -0.93121 -0.16242 C 1.72483 -1.48983 -0.04102 C 0.60529 -0.66517 0.16355 C 0.77936 0.73128 0.22361 C 2.06024 1.28433 0.09793 C 3.16863 0.45578 -0.08655 H -0.96974 -1.33992 1.43937 H 3.86158 -1.57715 -0.31536 H 1.60149 -2.56972 -0.09706 C -0.7377 -1.26649 0.35337 C -0.42656 1.61472 0.37208 H 2.1927 2.36483 0.14226 H 4.16338 0.88826 -0.17672 H -0.23391 2.67071 0.09447 O -3.63727 -0.44563 0.09045 O -1.89795 1.09053 -1.01733 S -2.56718 -0.44577 -0.91008 H -0.8537 1.58281 1.3929 H -0.78956 -2.30738 -0.01659 Add virtual bond connecting atoms O16 and C11 Dist= 3.95D+00. The following ModRedundant input section has been read: B 11 16 F B 10 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4837 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,17) 2.37 Frozen ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,16) 2.0905 Frozen ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,17) 1.465 estimate D2E/DX2 ! ! R20 R(16,17) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2146 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8769 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9085 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2966 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7405 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.961 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3068 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1234 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5457 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0389 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.212 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7105 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2316 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.938 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8303 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9011 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0502 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0479 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.8957 estimate D2E/DX2 ! ! A20 A(3,10,19) 112.4032 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7474 estimate D2E/DX2 ! ! A22 A(4,11,14) 113.3204 estimate D2E/DX2 ! ! A23 A(4,11,16) 110.6012 estimate D2E/DX2 ! ! A24 A(4,11,18) 112.576 estimate D2E/DX2 ! ! A25 A(14,11,16) 101.2275 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9886 estimate D2E/DX2 ! ! A27 A(16,11,18) 109.5159 estimate D2E/DX2 ! ! A28 A(11,16,17) 117.8709 estimate D2E/DX2 ! ! A29 A(15,17,16) 109.5513 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2531 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7452 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6638 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1718 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6349 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7017 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4482 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2153 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9914 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2314 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5177 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2595 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8506 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9046 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3645 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8803 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9642 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -19.268 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -81.2364 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 162.5315 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0277 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.8545 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -177.7487 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 2.1335 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -161.8986 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -49.0338 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 73.8403 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 15.8411 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 128.7059 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -108.42 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.7739 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.5626 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.1085 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.555 estimate D2E/DX2 ! ! D35 D(4,11,16,17) 62.9516 estimate D2E/DX2 ! ! D36 D(14,11,16,17) -176.6649 estimate D2E/DX2 ! ! D37 D(18,11,16,17) -61.6847 estimate D2E/DX2 ! ! D38 D(11,16,17,15) 83.3639 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997945 -0.931212 -0.162416 2 6 0 1.724831 -1.489825 -0.041024 3 6 0 0.605291 -0.665173 0.163553 4 6 0 0.779359 0.731276 0.223613 5 6 0 2.060241 1.284326 0.097933 6 6 0 3.168631 0.455780 -0.086545 7 1 0 -0.969736 -1.339921 1.439373 8 1 0 3.861576 -1.577152 -0.315356 9 1 0 1.601487 -2.569723 -0.097055 10 6 0 -0.737698 -1.266491 0.353372 11 6 0 -0.426564 1.614719 0.372078 12 1 0 2.192700 2.364831 0.142260 13 1 0 4.163384 0.888263 -0.176719 14 1 0 -0.233910 2.670708 0.094468 15 8 0 -3.637275 -0.445625 0.090455 16 8 0 -1.897948 1.090530 -1.017331 17 16 0 -2.567177 -0.445768 -0.910084 18 1 0 -0.853703 1.582809 1.392899 19 1 0 -0.789564 -2.307380 -0.016588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395566 0.000000 3 C 2.429367 1.405444 0.000000 4 C 2.799109 2.428423 1.408537 0.000000 5 C 2.419851 2.797807 2.433461 1.400828 0.000000 6 C 1.399513 2.423223 2.808878 2.425019 1.396083 7 H 4.298286 3.078106 2.136285 2.971071 4.226925 8 H 1.089260 2.156053 3.415326 3.888366 3.406416 9 H 2.153854 1.088362 2.165094 3.416916 3.886151 10 C 3.785958 2.503892 1.483656 2.511846 3.794783 11 C 4.300548 3.799651 2.511198 1.502253 2.523592 12 H 3.406633 3.887270 3.420708 2.161632 1.089496 13 H 2.160773 3.408850 3.897303 3.411237 2.157663 14 H 4.846102 4.600550 3.440513 2.191983 2.680522 15 O 6.657768 5.464414 4.248872 4.572689 5.954366 16 O 5.365453 4.553672 3.277680 2.972705 4.116871 17 S 5.636066 4.501850 3.356395 3.724245 5.042055 18 H 4.855358 4.259818 2.948454 2.181566 3.202671 19 H 4.032410 2.644083 2.162155 3.428213 4.586377 6 7 8 9 10 6 C 0.000000 7 H 4.762253 0.000000 8 H 2.159940 5.145574 0.000000 9 H 3.407304 3.237933 2.478075 0.000000 10 C 4.291754 1.112938 4.658007 2.715342 0.000000 11 C 3.805115 3.188111 5.389689 4.673610 2.898021 12 H 2.156216 5.040703 4.305089 4.975603 4.671006 13 H 1.088442 5.824558 2.487686 4.304338 5.380015 14 H 4.063983 4.293641 5.914835 5.555851 3.977734 15 O 6.867621 3.120114 7.594590 5.656110 3.024978 16 O 5.190327 3.578277 6.386032 5.146883 2.963200 17 S 5.864341 2.978469 6.554586 4.748680 2.370000 18 H 4.431492 2.925402 5.927676 5.048905 3.035224 19 H 4.827759 1.757345 4.717584 2.406745 1.105898 11 12 13 14 15 11 C 0.000000 12 H 2.734233 0.000000 13 H 4.679374 2.483062 0.000000 14 H 1.108736 2.446279 4.752562 0.000000 15 O 3.825310 6.472245 7.918391 4.614590 0.000000 16 O 2.090503 4.438682 6.122686 2.549918 2.571424 17 S 3.236012 5.627017 6.900573 4.020657 1.464987 18 H 1.107042 3.384705 5.302571 1.803771 3.682279 19 H 3.957991 5.545150 5.896564 5.010234 3.403975 16 17 18 19 16 O 0.000000 17 S 1.679161 0.000000 18 H 2.672451 3.514947 0.000000 19 H 3.711575 2.724673 4.138156 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 3.135265 -0.969262 -0.286657 2 6 0 1.864553 -1.494382 -0.047605 3 6 0 0.789655 -0.640471 0.253563 4 6 0 1.004109 0.751149 0.290727 5 6 0 2.282023 1.270495 0.046729 6 6 0 3.347545 0.413032 -0.233393 7 1 0 -0.679829 -1.270887 1.670215 8 1 0 3.964650 -1.637757 -0.514081 9 1 0 1.709058 -2.570862 -0.086913 10 6 0 -0.545503 -1.206294 0.567303 11 6 0 -0.160376 1.665924 0.543557 12 1 0 2.445546 2.347315 0.073551 13 1 0 4.340743 0.819358 -0.415500 14 1 0 0.033231 2.715847 0.244435 15 8 0 -3.435031 -0.311246 0.564294 16 8 0 -1.764701 1.176461 -0.704149 17 16 0 -2.460503 -0.341698 -0.529121 18 1 0 -0.493788 1.647725 1.599041 19 1 0 -0.657330 -2.246440 0.208691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2912515 0.5645136 0.4866887 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 328.7478809569 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) = 0.781721345011E-01 A.U. after 24 cycles NFock= 23 Conv=0.38D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.12495 -1.11211 -1.00600 -0.98783 -0.95892 Alpha occ. eigenvalues -- -0.89419 -0.84475 -0.78753 -0.75623 -0.72199 Alpha occ. eigenvalues -- -0.63377 -0.59584 -0.58155 -0.55953 -0.54256 Alpha occ. eigenvalues -- -0.53100 -0.51965 -0.51783 -0.49790 -0.48486 Alpha occ. eigenvalues -- -0.47007 -0.45964 -0.45046 -0.42796 -0.39440 Alpha occ. eigenvalues -- -0.37548 -0.37154 -0.35815 -0.30958 Alpha virt. eigenvalues -- -0.05528 -0.02026 0.00190 0.01550 0.03654 Alpha virt. eigenvalues -- 0.05257 0.08429 0.11549 0.13968 0.15914 Alpha virt. eigenvalues -- 0.16220 0.16773 0.16991 0.17440 0.17826 Alpha virt. eigenvalues -- 0.17930 0.19417 0.19869 0.20041 0.20873 Alpha virt. eigenvalues -- 0.21045 0.21630 0.21699 0.21985 0.22021 Alpha virt. eigenvalues -- 0.22368 0.24460 0.25969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.781762 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218991 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836326 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611591 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.835784 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858006 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.843234 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866411 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.650824 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.694506 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.814706 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854674 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.853562 Mulliken charges: 1 1 C -0.049212 2 C -0.271308 3 C 0.218238 4 C -0.210485 5 C -0.067271 6 C -0.218991 7 H 0.176107 8 H 0.142546 9 H 0.163674 10 C -0.611591 11 C 0.164216 12 H 0.141994 13 H 0.156766 14 H 0.133589 15 O -0.650824 16 O -0.694506 17 S 1.185294 18 H 0.145326 19 H 0.146438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093334 2 C -0.107634 3 C 0.218238 4 C -0.210485 5 C 0.074723 6 C -0.062225 10 C -0.289046 11 C 0.443131 15 O -0.650824 16 O -0.694506 17 S 1.185294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6483 Y= -0.1411 Z= -0.6604 Tot= 4.6971 N-N= 3.287478809569D+02 E-N=-5.870582428572D+02 KE=-3.372862939268D+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 -0.006513208 -0.007402445 0.000256467 2 6 0.011533932 -0.001488747 -0.004226518 3 6 -0.037878120 -0.005033018 0.001642306 4 6 -0.044512880 0.012929895 -0.007067016 5 6 0.009804597 0.002057521 -0.005857312 6 6 -0.003355710 0.009663730 0.002042472 7 1 -0.011234902 0.011911380 -0.016591590 8 1 0.000465073 -0.000227634 0.000106619 9 1 -0.000398496 -0.000017239 0.000002387 10 6 -0.006806029 -0.008550923 -0.015530092 11 6 0.013461921 -0.011125740 -0.014110154 12 1 0.000464030 0.000289524 -0.000120866 13 1 -0.000169937 0.000036975 0.000353705 14 1 -0.014205836 -0.011418856 -0.011826027 15 8 0.010133990 -0.006583534 -0.011425937 16 8 0.033200836 -0.033768800 0.048851467 17 16 0.067177580 0.049387114 0.052464475 18 1 -0.018048687 -0.011068653 -0.019124357 19 1 -0.003118155 0.010409450 0.000159970 ------------------------------------------------------------------- Cartesian Forces: Max 0.067177580 RMS 0.019456878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088555877 RMS 0.016983828 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00982 0.01238 0.01541 0.01572 Eigenvalues --- 0.01820 0.02071 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02519 0.05515 0.06853 Eigenvalues --- 0.07855 0.11630 0.13904 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22467 0.23186 0.24479 0.24988 0.24990 Eigenvalues --- 0.25000 0.31975 0.32291 0.32734 0.32915 Eigenvalues --- 0.33038 0.34079 0.34871 0.34898 0.34993 Eigenvalues --- 0.35003 0.38519 0.41079 0.41527 0.44721 Eigenvalues --- 0.45318 0.45849 0.46192 0.895471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.90030951D-02 EMin= 2.85928720D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.07253517 RMS(Int)= 0.00525483 Iteration 2 RMS(Cart)= 0.00643270 RMS(Int)= 0.00188082 Iteration 3 RMS(Cart)= 0.00003687 RMS(Int)= 0.00188056 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00188056 Iteration 1 RMS(Cart)= 0.00021313 RMS(Int)= 0.00002823 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00579 0.00000 -0.00963 -0.00948 2.62776 R2 2.64470 0.00426 0.00000 0.00570 0.00591 2.65061 R3 2.05840 0.00049 0.00000 0.00099 0.00099 2.05939 R4 2.65590 0.00855 0.00000 0.01446 0.01441 2.67031 R5 2.05671 0.00006 0.00000 0.00013 0.00013 2.05683 R6 2.66175 0.01848 0.00000 0.03139 0.03082 2.69257 R7 2.80370 -0.02149 0.00000 -0.04421 -0.04380 2.75990 R8 2.64718 0.00845 0.00000 0.01405 0.01390 2.66108 R9 2.83885 -0.03495 0.00000 -0.07637 -0.07721 2.76164 R10 2.63822 -0.00741 0.00000 -0.01224 -0.01218 2.62603 R11 2.05885 0.00034 0.00000 0.00069 0.00069 2.05954 R12 2.05686 -0.00017 0.00000 -0.00034 -0.00034 2.05651 R13 2.10315 -0.01463 0.00000 -0.03173 -0.03173 2.07142 R14 4.47865 -0.06319 0.00000 0.00000 0.00000 4.47865 R15 2.08984 -0.00970 0.00000 -0.02063 -0.02063 2.06922 R16 2.09521 -0.01038 0.00000 -0.02225 -0.02225 2.07296 R17 3.95048 -0.08856 0.00000 0.00000 0.00000 3.95048 R18 2.09201 -0.01035 0.00000 -0.02207 -0.02207 2.06993 R19 2.76842 -0.01521 0.00000 -0.01298 -0.01298 2.75544 R20 3.17315 -0.07009 0.00000 -0.13014 -0.12995 3.04320 A1 2.09814 0.00189 0.00000 0.00199 0.00204 2.10018 A2 2.09225 -0.00085 0.00000 -0.00062 -0.00065 2.09159 A3 2.09280 -0.00104 0.00000 -0.00136 -0.00139 2.09141 A4 2.09957 0.00433 0.00000 0.01250 0.01228 2.11185 A5 2.08987 -0.00176 0.00000 -0.00468 -0.00457 2.08529 A6 2.09371 -0.00257 0.00000 -0.00780 -0.00770 2.08602 A7 2.08230 -0.00730 0.00000 -0.01710 -0.01706 2.06524 A8 2.09655 -0.01420 0.00000 -0.03931 -0.03836 2.05819 A9 2.10392 0.02149 0.00000 0.05630 0.05530 2.15922 A10 2.09507 -0.00281 0.00000 -0.00453 -0.00397 2.09110 A11 2.08064 0.02272 0.00000 0.05926 0.05685 2.13749 A12 2.10680 -0.01984 0.00000 -0.05395 -0.05233 2.05447 A13 2.09844 0.00319 0.00000 0.00890 0.00846 2.10690 A14 2.09331 -0.00115 0.00000 -0.00270 -0.00252 2.09079 A15 2.09143 -0.00205 0.00000 -0.00618 -0.00599 2.08544 A16 2.09267 0.00070 0.00000 -0.00167 -0.00172 2.09095 A17 2.09527 -0.00021 0.00000 0.00139 0.00142 2.09669 A18 2.09523 -0.00049 0.00000 0.00030 0.00032 2.09555 A19 1.91804 0.01928 0.00000 0.09401 0.08994 2.00798 A20 1.96181 0.00615 0.00000 0.04237 0.03828 2.00008 A21 1.82819 0.00184 0.00000 0.04521 0.03867 1.86686 A22 1.97781 0.01051 0.00000 0.05802 0.05365 2.03147 A23 1.93035 -0.00521 0.00000 -0.03431 -0.03598 1.89437 A24 1.96482 0.01466 0.00000 0.07132 0.06620 2.03102 A25 1.76675 -0.01245 0.00000 -0.07600 -0.07354 1.69322 A26 1.90221 0.00486 0.00000 0.05432 0.04535 1.94756 A27 1.91141 -0.01610 0.00000 -0.09342 -0.09175 1.81966 A28 2.05724 -0.02826 0.00000 -0.07756 -0.08045 1.97678 A29 1.91203 0.01864 0.00000 0.05026 0.05026 1.96229 D1 -0.00442 -0.00014 0.00000 -0.00093 -0.00106 -0.00548 D2 -3.13715 -0.00036 0.00000 -0.00260 -0.00275 -3.13989 D3 3.13573 -0.00011 0.00000 -0.00111 -0.00112 3.13460 D4 0.00300 -0.00033 0.00000 -0.00279 -0.00281 0.00019 D5 -0.01108 0.00017 0.00000 0.00179 0.00184 -0.00924 D6 3.13639 -0.00021 0.00000 -0.00241 -0.00224 3.13414 D7 3.13196 0.00014 0.00000 0.00197 0.00190 3.13386 D8 -0.00376 -0.00025 0.00000 -0.00222 -0.00218 -0.00594 D9 0.01730 -0.00050 0.00000 -0.00542 -0.00535 0.01195 D10 -3.09327 -0.00053 0.00000 -0.00233 -0.00257 -3.09584 D11 -3.13317 -0.00028 0.00000 -0.00372 -0.00365 -3.13682 D12 0.03944 -0.00030 0.00000 -0.00063 -0.00087 0.03856 D13 -0.01485 0.00101 0.00000 0.01076 0.01084 -0.00401 D14 3.08757 0.00241 0.00000 0.03224 0.03289 3.12046 D15 3.09560 0.00038 0.00000 0.00591 0.00609 3.10169 D16 -0.08518 0.00178 0.00000 0.02739 0.02814 -0.05703 D17 1.69234 0.01474 0.00000 0.14869 0.15107 1.84341 D18 -0.33629 -0.00357 0.00000 0.00695 0.00470 -0.33159 D19 -1.41784 0.01525 0.00000 0.15317 0.15543 -1.26242 D20 2.83671 -0.00306 0.00000 0.01143 0.00905 2.84576 D21 -0.00048 -0.00085 0.00000 -0.00972 -0.01004 -0.01053 D22 3.13905 0.00038 0.00000 0.00361 0.00330 -3.14083 D23 -3.10230 -0.00325 0.00000 -0.03412 -0.03350 -3.13580 D24 0.03724 -0.00202 0.00000 -0.02079 -0.02015 0.01709 D25 -2.82566 0.00975 0.00000 0.04130 0.04487 -2.78079 D26 -0.85580 -0.00274 0.00000 -0.04008 -0.03877 -0.89457 D27 1.28876 -0.01699 0.00000 -0.13562 -0.13880 1.14995 D28 0.27648 0.01156 0.00000 0.06409 0.06754 0.34402 D29 2.24634 -0.00092 0.00000 -0.01729 -0.01610 2.23024 D30 -1.89229 -0.01517 0.00000 -0.11283 -0.11614 -2.00843 D31 0.01351 0.00029 0.00000 0.00350 0.00371 0.01722 D32 -3.13396 0.00068 0.00000 0.00770 0.00779 -3.12616 D33 -3.12603 -0.00094 0.00000 -0.00982 -0.00960 -3.13563 D34 0.00969 -0.00056 0.00000 -0.00562 -0.00552 0.00417 D35 1.09871 0.00132 0.00000 0.01297 0.01241 1.11112 D36 -3.08338 0.00428 0.00000 0.02283 0.02158 -3.06180 D37 -1.07660 -0.00244 0.00000 0.01149 0.01215 -1.06445 D38 1.45498 -0.00050 0.00000 -0.00624 -0.00624 1.44874 Item Value Threshold Converged? Maximum Force 0.070074 0.000450 NO RMS Force 0.012489 0.000300 NO Maximum Displacement 0.231126 0.001800 NO RMS Displacement 0.074249 0.001200 NO Predicted change in Energy=-2.817893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986439 -0.923475 -0.155767 2 6 0 1.726666 -1.499012 -0.031827 3 6 0 0.577565 -0.700139 0.163446 4 6 0 0.738546 0.714617 0.215770 5 6 0 2.021478 1.278774 0.078694 6 6 0 3.137814 0.469657 -0.095133 7 1 0 -1.087963 -1.378599 1.370031 8 1 0 3.860739 -1.557999 -0.299325 9 1 0 1.625400 -2.581677 -0.079361 10 6 0 -0.703805 -1.377412 0.343404 11 6 0 -0.390140 1.626821 0.387907 12 1 0 2.144368 2.360914 0.119479 13 1 0 4.126101 0.916225 -0.185568 14 1 0 -0.230513 2.665161 0.072159 15 8 0 -3.528890 -0.355171 0.166570 16 8 0 -1.851537 1.150886 -1.029135 17 16 0 -2.469531 -0.323461 -0.834858 18 1 0 -0.916769 1.573648 1.346891 19 1 0 -0.724096 -2.414788 -0.006490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390551 0.000000 3 C 2.440175 1.413068 0.000000 4 C 2.806138 2.436768 1.424847 0.000000 5 C 2.415786 2.795572 2.451155 1.408182 0.000000 6 C 1.402643 2.423016 2.826688 2.431698 1.389638 7 H 4.374466 3.146719 2.165673 3.008323 4.289266 8 H 1.089784 2.151582 3.424808 3.895921 3.401920 9 H 2.146602 1.088429 2.167279 3.426247 3.883933 10 C 3.751418 2.462270 1.460477 2.544259 3.814782 11 C 4.266249 3.798404 2.530134 1.461396 2.456145 12 H 3.401772 3.885408 3.439019 2.167002 1.089859 13 H 2.164304 3.407975 3.914914 3.417198 2.151909 14 H 4.824836 4.602358 3.462163 2.182732 2.644537 15 O 6.548007 5.382249 4.120921 4.399759 5.786543 16 O 5.335894 4.562907 3.278579 2.906655 4.030370 17 S 5.530714 4.431123 3.228513 3.531740 4.854987 18 H 4.871205 4.281337 2.967100 2.181154 3.213808 19 H 4.001796 2.616395 2.159449 3.461488 4.603024 6 7 8 9 10 6 C 0.000000 7 H 4.839416 0.000000 8 H 2.162337 5.225762 0.000000 9 H 3.405625 3.303100 2.468409 0.000000 10 C 4.285093 1.096148 4.613109 2.655971 0.000000 11 C 3.744171 3.237912 5.355870 4.689584 3.020890 12 H 2.147056 5.098608 4.298744 4.973738 4.705030 13 H 1.088260 5.905300 2.491012 4.301174 5.372948 14 H 4.024159 4.332631 5.891640 5.567466 4.079213 15 O 6.722632 2.907550 7.501365 5.620011 3.009543 16 O 5.121529 3.568940 6.364022 5.188756 3.097328 17 S 5.711266 2.807771 6.471723 4.736958 2.370000 18 H 4.442732 2.957297 5.944898 5.075780 3.124274 19 H 4.821020 1.760936 4.673388 2.356543 1.094982 11 12 13 14 15 11 C 0.000000 12 H 2.652296 0.000000 13 H 4.607629 2.471325 0.000000 14 H 1.096963 2.394758 4.701626 0.000000 15 O 3.718741 6.290087 7.767840 4.473323 0.000000 16 O 2.090503 4.330212 6.041425 2.476609 2.551751 17 S 3.102036 5.422610 6.742460 3.842883 1.458117 18 H 1.095360 3.390705 5.311418 1.813088 3.454950 19 H 4.074515 5.572367 5.886605 5.104478 3.484084 16 17 18 19 16 O 0.000000 17 S 1.610392 0.000000 18 H 2.588053 3.281787 0.000000 19 H 3.876978 2.847171 4.216204 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 3.124830 -0.899991 -0.282894 2 6 0 1.878479 -1.479709 -0.072730 3 6 0 0.748943 -0.686867 0.231101 4 6 0 0.914428 0.726522 0.302760 5 6 0 2.182818 1.295189 0.077412 6 6 0 3.281384 0.491578 -0.202685 7 1 0 -0.816203 -1.394630 1.550013 8 1 0 3.984624 -1.530033 -0.509675 9 1 0 1.773103 -2.561130 -0.136773 10 6 0 -0.514563 -1.369596 0.496482 11 6 0 -0.196520 1.633216 0.584502 12 1 0 2.309214 2.376265 0.133003 13 1 0 4.259676 0.941272 -0.360898 14 1 0 -0.061767 2.678671 0.280864 15 8 0 -3.344153 -0.346972 0.567298 16 8 0 -1.765851 1.187939 -0.722835 17 16 0 -2.367419 -0.291190 -0.513898 18 1 0 -0.645572 1.557581 1.580718 19 1 0 -0.563138 -2.398755 0.125729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616720 0.5906474 0.5035169 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 330.5564555438 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.016080 0.002181 -0.006723 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483482463149E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0014 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 -0.007683799 -0.010474301 -0.000111648 2 6 0.015139530 0.000127971 -0.007327441 3 6 -0.028518438 -0.001277440 0.007265926 4 6 -0.034115086 0.001760254 -0.002871898 5 6 0.014707156 -0.000509020 -0.007622755 6 6 -0.003456913 0.012036346 0.001790543 7 1 -0.005706722 0.008443172 -0.010050969 8 1 0.000672077 -0.000000743 0.000377304 9 1 -0.000611352 -0.000398765 0.000236419 10 6 -0.009560915 0.018151224 -0.012442147 11 6 -0.001675624 -0.011341247 -0.016474897 12 1 -0.000112338 0.000587223 -0.000291208 13 1 0.000221767 -0.000367907 0.000322914 14 1 -0.008297272 -0.005765457 -0.007308964 15 8 0.007998929 -0.005123408 -0.005603740 16 8 0.033729336 -0.031450880 0.049684540 17 16 0.046733598 0.026406244 0.027157943 18 1 -0.014850719 -0.008630841 -0.014388691 19 1 -0.004613215 0.007827574 -0.002341231 ------------------------------------------------------------------- Cartesian Forces: Max 0.049684540 RMS 0.015215476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065643667 RMS 0.012323328 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.98D-02 DEPred=-2.82D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D-01 1.2641D+00 Trust test= 1.06D+00 RLast= 4.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.01043 0.01183 0.01530 0.01569 Eigenvalues --- 0.01861 0.02071 0.02086 0.02104 0.02117 Eigenvalues --- 0.02118 0.02128 0.02325 0.03965 0.05481 Eigenvalues --- 0.08184 0.11393 0.13606 0.15778 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.21539 Eigenvalues --- 0.22006 0.22551 0.23247 0.24485 0.24991 Eigenvalues --- 0.26632 0.32211 0.32554 0.32654 0.32878 Eigenvalues --- 0.33074 0.34870 0.34898 0.34993 0.35001 Eigenvalues --- 0.35270 0.37216 0.41512 0.42636 0.45168 Eigenvalues --- 0.45760 0.46090 0.52351 0.892161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76885055D-02 EMin= 2.99701955D-03 Quartic linear search produced a step of 1.32509. Iteration 1 RMS(Cart)= 0.15260890 RMS(Int)= 0.04384429 Iteration 2 RMS(Cart)= 0.06795892 RMS(Int)= 0.01448092 Iteration 3 RMS(Cart)= 0.00373680 RMS(Int)= 0.01419106 Iteration 4 RMS(Cart)= 0.00012051 RMS(Int)= 0.01419099 Iteration 5 RMS(Cart)= 0.00000512 RMS(Int)= 0.01419099 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.01419099 Iteration 1 RMS(Cart)= 0.00163488 RMS(Int)= 0.00025242 Iteration 2 RMS(Cart)= 0.00009446 RMS(Int)= 0.00025916 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00025995 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62776 -0.00617 -0.01256 -0.01770 -0.02936 2.59840 R2 2.65061 0.00824 0.00784 0.02865 0.03781 2.68842 R3 2.05939 0.00049 0.00131 0.00181 0.00312 2.06252 R4 2.67031 0.00956 0.01909 0.02875 0.04746 2.71777 R5 2.05683 0.00044 0.00017 0.00209 0.00225 2.05909 R6 2.69257 -0.00606 0.04084 -0.04335 -0.00692 2.68565 R7 2.75990 -0.02311 -0.05804 -0.08806 -0.14472 2.61518 R8 2.66108 0.01119 0.01842 0.03489 0.05242 2.71350 R9 2.76164 -0.02339 -0.10231 -0.07984 -0.18720 2.57444 R10 2.62603 -0.00595 -0.01614 -0.01520 -0.03089 2.59514 R11 2.05954 0.00056 0.00091 0.00233 0.00324 2.06278 R12 2.05651 0.00002 -0.00046 0.00032 -0.00014 2.05638 R13 2.07142 -0.00742 -0.04204 -0.02012 -0.06216 2.00926 R14 4.47865 -0.05574 0.00000 0.00000 0.00000 4.47865 R15 2.06922 -0.00658 -0.02733 -0.02160 -0.04893 2.02029 R16 2.07296 -0.00456 -0.02948 -0.01046 -0.03994 2.03302 R17 3.95048 -0.06564 0.00000 0.00000 0.00000 3.95048 R18 2.06993 -0.00504 -0.02925 -0.01291 -0.04216 2.02777 R19 2.75544 -0.00955 -0.01720 -0.01213 -0.02933 2.72611 R20 3.04320 -0.04799 -0.17220 -0.13818 -0.30821 2.73499 A1 2.10018 0.00056 0.00271 0.00234 0.00530 2.10548 A2 2.09159 0.00011 -0.00087 0.00227 0.00126 2.09285 A3 2.09141 -0.00067 -0.00184 -0.00462 -0.00661 2.08480 A4 2.11185 0.00028 0.01627 -0.00698 0.00781 2.11966 A5 2.08529 0.00047 -0.00606 0.00821 0.00282 2.08811 A6 2.08602 -0.00076 -0.01020 -0.00139 -0.01099 2.07503 A7 2.06524 -0.00048 -0.02260 0.00694 -0.01548 2.04976 A8 2.05819 0.00685 -0.05083 0.07088 0.02607 2.08427 A9 2.15922 -0.00636 0.07328 -0.07755 -0.01041 2.14881 A10 2.09110 0.00000 -0.00526 0.00506 0.00311 2.09422 A11 2.13749 -0.00305 0.07533 -0.06198 -0.00017 2.13732 A12 2.05447 0.00305 -0.06934 0.05665 -0.00285 2.05162 A13 2.10690 -0.00014 0.01121 -0.00696 0.00176 2.10866 A14 2.09079 -0.00008 -0.00334 0.00112 -0.00104 2.08975 A15 2.08544 0.00021 -0.00794 0.00591 -0.00085 2.08459 A16 2.09095 -0.00024 -0.00228 -0.00082 -0.00331 2.08764 A17 2.09669 -0.00029 0.00188 -0.00370 -0.00174 2.09495 A18 2.09555 0.00052 0.00042 0.00451 0.00503 2.10057 A19 2.00798 0.00778 0.11918 0.05735 0.13509 2.14307 A20 2.00008 0.00746 0.05072 0.08463 0.09355 2.09364 A21 1.86686 0.00149 0.05124 0.06117 0.06524 1.93210 A22 2.03147 0.00645 0.07110 0.05874 0.08251 2.11398 A23 1.89437 -0.00582 -0.04768 -0.06699 -0.11968 1.77470 A24 2.03102 0.00923 0.08772 0.07188 0.10857 2.13959 A25 1.69322 -0.00865 -0.09744 -0.08990 -0.16255 1.53067 A26 1.94756 0.00173 0.06009 0.05293 0.05210 1.99966 A27 1.81966 -0.00944 -0.12158 -0.09042 -0.19586 1.62380 A28 1.97678 0.01043 -0.10661 0.10553 -0.02232 1.95447 A29 1.96229 0.01368 0.06660 0.05920 0.12580 2.08810 D1 -0.00548 -0.00037 -0.00141 -0.01101 -0.01320 -0.01868 D2 -3.13989 0.00056 -0.00364 0.01484 0.00985 -3.13004 D3 3.13460 -0.00080 -0.00149 -0.02147 -0.02291 3.11169 D4 0.00019 0.00013 -0.00372 0.00438 0.00014 0.00033 D5 -0.00924 -0.00049 0.00243 -0.01405 -0.01107 -0.02032 D6 3.13414 -0.00022 -0.00297 -0.00356 -0.00582 3.12833 D7 3.13386 -0.00007 0.00251 -0.00359 -0.00140 3.13245 D8 -0.00594 0.00021 -0.00289 0.00689 0.00385 -0.00209 D9 0.01195 0.00109 -0.00709 0.03431 0.02669 0.03864 D10 -3.09584 0.00113 -0.00341 0.02699 0.02073 -3.07512 D11 -3.13682 0.00017 -0.00484 0.00849 0.00387 -3.13296 D12 0.03856 0.00020 -0.00115 0.00117 -0.00210 0.03647 D13 -0.00401 -0.00099 0.01436 -0.03315 -0.01700 -0.02101 D14 3.12046 -0.00103 0.04358 -0.05217 -0.00749 3.11297 D15 3.10169 -0.00074 0.00807 -0.02217 -0.01004 3.09164 D16 -0.05703 -0.00079 0.03729 -0.04119 -0.00054 -0.05757 D17 1.84341 0.01058 0.20018 0.14777 0.35858 2.20199 D18 -0.33159 -0.00496 0.00622 -0.06375 -0.06584 -0.39743 D19 -1.26242 0.01047 0.20595 0.13803 0.35230 -0.91011 D20 2.84576 -0.00507 0.01200 -0.07348 -0.07212 2.77365 D21 -0.01053 0.00016 -0.01331 0.00904 -0.00621 -0.01674 D22 -3.14083 0.00013 0.00438 0.00058 0.00366 -3.13716 D23 -3.13580 0.00026 -0.04439 0.02829 -0.01528 3.13211 D24 0.01709 0.00023 -0.02670 0.01983 -0.00541 0.01168 D25 -2.78079 0.00602 0.05946 -0.00950 0.06710 -2.71369 D26 -0.89457 -0.00497 -0.05137 -0.13209 -0.17127 -1.06584 D27 1.14995 -0.01549 -0.18393 -0.25150 -0.44731 0.70264 D28 0.34402 0.00595 0.08949 -0.02860 0.07644 0.42045 D29 2.23024 -0.00504 -0.02134 -0.15118 -0.16193 2.06831 D30 -2.00843 -0.01555 -0.15390 -0.27059 -0.43797 -2.44640 D31 0.01722 0.00058 0.00492 0.01481 0.02052 0.03774 D32 -3.12616 0.00031 0.01033 0.00433 0.01524 -3.11092 D33 -3.13563 0.00061 -0.01272 0.02322 0.01067 -3.12496 D34 0.00417 0.00034 -0.00731 0.01273 0.00539 0.00956 D35 1.11112 -0.00071 0.01644 -0.06049 -0.04533 1.06579 D36 -3.06180 0.00043 0.02860 -0.06014 -0.03804 -3.09984 D37 -1.06445 -0.00300 0.01610 -0.05672 -0.03706 -1.10151 D38 1.44874 -0.00614 -0.00827 -0.18356 -0.19182 1.25692 Item Value Threshold Converged? Maximum Force 0.048020 0.000450 NO RMS Force 0.008257 0.000300 NO Maximum Displacement 0.953469 0.001800 NO RMS Displacement 0.213289 0.001200 NO Predicted change in Energy=-4.119424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900704 -0.931855 -0.244610 2 6 0 1.664182 -1.496915 -0.038725 3 6 0 0.513133 -0.691627 0.269435 4 6 0 0.690770 0.717936 0.306172 5 6 0 1.988350 1.284315 0.066637 6 6 0 3.072912 0.478861 -0.180140 7 1 0 -1.249246 -1.116169 1.432684 8 1 0 3.762937 -1.568913 -0.449419 9 1 0 1.552835 -2.580001 -0.081183 10 6 0 -0.693947 -1.309069 0.546716 11 6 0 -0.335986 1.578046 0.555043 12 1 0 2.120901 2.367300 0.099971 13 1 0 4.058280 0.914758 -0.332442 14 1 0 -0.303907 2.596742 0.210614 15 8 0 -3.024336 -0.640382 -0.030663 16 8 0 -1.626595 1.168726 -1.037749 17 16 0 -2.078278 -0.206253 -1.029458 18 1 0 -1.090390 1.379706 1.291909 19 1 0 -0.880449 -2.300236 0.192092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375015 0.000000 3 C 2.454067 1.438182 0.000000 4 C 2.812290 2.443779 1.421187 0.000000 5 C 2.416749 2.802040 2.474215 1.435923 0.000000 6 C 1.422650 2.430681 2.850373 2.443001 1.373291 7 H 4.479884 3.286043 2.153918 2.897695 4.255636 8 H 1.091437 2.139772 3.442036 3.903691 3.399468 9 H 2.135379 1.089621 2.184003 3.430683 3.891589 10 C 3.700000 2.436966 1.383894 2.466588 3.761760 11 C 4.173153 3.715995 2.440079 1.362333 2.393189 12 H 3.407528 3.893583 3.459865 2.192759 1.091575 13 H 2.181210 3.410886 3.938375 3.433175 2.140197 14 H 4.788293 4.549019 3.388861 2.128009 2.645305 15 O 5.936061 4.766122 3.550545 3.969950 5.370377 16 O 5.053508 4.351196 3.122191 2.716526 3.781648 17 S 5.092420 4.080854 2.939068 3.210243 4.467738 18 H 4.861382 4.199191 2.811967 2.140595 3.314971 19 H 4.044786 2.678386 2.129713 3.404572 4.592903 6 7 8 9 10 6 C 0.000000 7 H 4.881226 0.000000 8 H 2.177619 5.373013 0.000000 9 H 3.417172 3.505175 2.458139 0.000000 10 C 4.232522 1.063252 4.574234 2.656606 0.000000 11 C 3.656403 2.977094 5.264357 4.611049 2.909233 12 H 2.133304 5.026785 4.300219 4.983101 4.651735 13 H 1.088188 5.950644 2.503903 4.307404 5.319962 14 H 4.005123 4.021545 5.858971 5.507386 3.939601 15 O 6.200926 2.349192 6.863279 4.971435 2.492232 16 O 4.826673 3.386174 6.073537 5.007668 3.085422 17 S 5.265499 2.752705 6.026033 4.440595 2.370000 18 H 4.506832 2.504885 5.939811 4.954927 2.818154 19 H 4.846752 1.754164 4.744197 2.464512 1.069089 11 12 13 14 15 11 C 0.000000 12 H 2.620363 0.000000 13 H 4.531793 2.459735 0.000000 14 H 1.075826 2.438151 4.706661 0.000000 15 O 3.534360 5.961265 7.257615 4.235318 0.000000 16 O 2.090503 4.095694 5.734087 2.312389 2.498154 17 S 2.954649 5.052909 6.276929 3.541603 1.442596 18 H 1.073049 3.564891 5.418809 1.808018 3.093559 19 H 3.933096 5.549998 5.916280 4.930835 2.720475 16 17 18 19 16 O 0.000000 17 S 1.447292 0.000000 18 H 2.399861 2.979922 0.000000 19 H 3.755388 2.704023 3.846511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910314 -0.932962 -0.398675 2 6 0 1.694050 -1.495523 -0.090627 3 6 0 0.588317 -0.692974 0.358411 4 6 0 0.784494 0.712964 0.426425 5 6 0 2.058190 1.277579 0.078885 6 6 0 3.103852 0.473177 -0.302502 7 1 0 -1.054683 -1.145359 1.675704 8 1 0 3.740804 -1.568878 -0.710338 9 1 0 1.566921 -2.575507 -0.159540 10 6 0 -0.592160 -1.310665 0.732703 11 6 0 -0.202831 1.571467 0.806050 12 1 0 2.205511 2.357626 0.136612 13 1 0 4.074082 0.906670 -0.536785 14 1 0 -0.193657 2.601568 0.495873 15 8 0 -2.960679 -0.603858 0.413698 16 8 0 -1.649510 1.229371 -0.663744 17 16 0 -2.113513 -0.141515 -0.658511 18 1 0 -0.882630 1.352664 1.606946 19 1 0 -0.823991 -2.287034 0.364045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1554724 0.6856540 0.5815553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8489373464 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019054 0.005456 0.002993 Ang= -2.30 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) = 0.237432524689E-01 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012560740 -0.017918928 0.001379855 2 6 0.022777062 -0.001749981 -0.015457176 3 6 -0.004667610 -0.019545531 0.014431365 4 6 0.009694665 0.009609763 0.004799783 5 6 0.026332728 -0.004609549 -0.013566946 6 6 -0.007592818 0.019068150 0.001385460 7 1 -0.013024320 0.011072754 0.000812698 8 1 0.000502422 0.001420502 0.000697474 9 1 -0.001534514 0.000472542 0.000535863 10 6 0.016190478 0.000046183 -0.015191621 11 6 -0.018542024 0.015362846 -0.000420828 12 1 -0.002425716 -0.000530051 0.000579797 13 1 0.000487954 -0.001768476 0.000438555 14 1 0.000722816 0.008209225 0.002196071 15 8 -0.017252082 0.000440957 -0.010806953 16 8 0.017615121 0.014401673 0.006524481 17 16 -0.004525416 -0.019784780 0.023280088 18 1 -0.012310093 -0.004184015 -0.003497239 19 1 0.000112087 -0.010013284 0.001879274 ------------------------------------------------------------------- Cartesian Forces: Max 0.026332728 RMS 0.011123685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.046697904 RMS 0.010710994 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.46D-02 DEPred=-4.12D-02 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1242D+00 Trust test= 5.97D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00857 0.01207 0.01504 0.01570 Eigenvalues --- 0.01891 0.02073 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02231 0.03901 0.05919 Eigenvalues --- 0.10367 0.11578 0.12688 0.15864 0.15994 Eigenvalues --- 0.15998 0.16000 0.16036 0.16086 0.21272 Eigenvalues --- 0.21997 0.22656 0.23267 0.24585 0.25020 Eigenvalues --- 0.29187 0.32204 0.32646 0.32859 0.32968 Eigenvalues --- 0.34063 0.34873 0.34900 0.34989 0.34999 Eigenvalues --- 0.35102 0.37721 0.41533 0.43619 0.45684 Eigenvalues --- 0.46009 0.48517 0.53374 0.891991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.43830052D-02 EMin= 2.22763067D-03 Quartic linear search produced a step of -0.18527. Iteration 1 RMS(Cart)= 0.14030503 RMS(Int)= 0.03092289 Iteration 2 RMS(Cart)= 0.05479623 RMS(Int)= 0.00672247 Iteration 3 RMS(Cart)= 0.00879790 RMS(Int)= 0.00192204 Iteration 4 RMS(Cart)= 0.00016257 RMS(Int)= 0.00191941 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00191941 Iteration 1 RMS(Cart)= 0.00069091 RMS(Int)= 0.00009344 Iteration 2 RMS(Cart)= 0.00003682 RMS(Int)= 0.00009577 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00009602 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59840 -0.01285 0.00544 -0.03459 -0.02876 2.56964 R2 2.68842 0.01193 -0.00700 0.03830 0.03183 2.72024 R3 2.06252 -0.00056 -0.00058 0.00115 0.00057 2.06309 R4 2.71777 0.01350 -0.00879 0.04708 0.03819 2.75596 R5 2.05909 -0.00033 -0.00042 0.00119 0.00077 2.05986 R6 2.68565 0.02169 0.00128 0.01130 0.01087 2.69652 R7 2.61518 -0.00515 0.02681 -0.10098 -0.07306 2.54212 R8 2.71350 0.01692 -0.00971 0.05552 0.04540 2.75891 R9 2.57444 0.03554 0.03468 -0.04930 -0.01695 2.55749 R10 2.59514 -0.00913 0.00572 -0.02987 -0.02399 2.57115 R11 2.06278 -0.00080 -0.00060 0.00102 0.00042 2.06320 R12 2.05638 -0.00033 0.00003 -0.00043 -0.00041 2.05597 R13 2.00926 0.00949 0.01152 -0.01908 -0.00757 2.00169 R14 4.47865 0.00421 0.00000 0.00000 0.00000 4.47865 R15 2.02029 0.00864 0.00907 -0.01535 -0.00629 2.01400 R16 2.03302 0.00709 0.00740 -0.01008 -0.00268 2.03034 R17 3.95048 -0.01421 0.00000 0.00000 0.00000 3.95048 R18 2.02777 0.00703 0.00781 -0.01200 -0.00419 2.02358 R19 2.72611 0.00370 0.00543 -0.01542 -0.00999 2.71613 R20 2.73499 0.02636 0.05710 -0.14830 -0.09082 2.64417 A1 2.10548 0.00181 -0.00098 0.00267 0.00179 2.10727 A2 2.09285 0.00054 -0.00023 0.00537 0.00507 2.09792 A3 2.08480 -0.00233 0.00122 -0.00797 -0.00681 2.07799 A4 2.11966 0.00060 -0.00145 0.00284 0.00095 2.12061 A5 2.08811 0.00150 -0.00052 0.00778 0.00753 2.09564 A6 2.07503 -0.00207 0.00204 -0.01070 -0.00844 2.06659 A7 2.04976 0.00156 0.00287 0.00129 0.00388 2.05364 A8 2.08427 0.00415 -0.00483 0.03574 0.03274 2.11701 A9 2.14881 -0.00553 0.00193 -0.03548 -0.03674 2.11207 A10 2.09422 -0.01138 -0.00058 -0.01920 -0.01820 2.07602 A11 2.13732 0.01036 0.00003 0.01018 0.00386 2.14119 A12 2.05162 0.00100 0.00053 0.00885 0.01380 2.06542 A13 2.10866 0.00376 -0.00033 0.00884 0.00737 2.11602 A14 2.08975 -0.00438 0.00019 -0.01228 -0.01156 2.07819 A15 2.08459 0.00059 0.00016 0.00314 0.00382 2.08841 A16 2.08764 0.00363 0.00061 0.00278 0.00325 2.09089 A17 2.09495 -0.00362 0.00032 -0.00905 -0.00865 2.08630 A18 2.10057 -0.00001 -0.00093 0.00626 0.00540 2.10598 A19 2.14307 0.00312 -0.02503 0.06126 0.03670 2.17977 A20 2.09364 0.00068 -0.01733 0.04549 0.02864 2.12227 A21 1.93210 -0.00037 -0.01209 0.01513 0.00354 1.93564 A22 2.11398 -0.01291 -0.01529 -0.02084 -0.03147 2.08251 A23 1.77470 -0.00165 0.02217 -0.04894 -0.03479 1.73990 A24 2.13959 0.01563 -0.02012 0.09017 0.07174 2.21134 A25 1.53067 0.01260 0.03012 -0.04748 -0.01424 1.51642 A26 1.99966 -0.00163 -0.00965 -0.00695 -0.01332 1.98634 A27 1.62380 -0.01578 0.03629 -0.14846 -0.10939 1.51442 A28 1.95447 0.01230 0.00413 0.06410 0.06096 2.01542 A29 2.08810 0.00964 -0.02331 0.09163 0.06832 2.15641 D1 -0.01868 -0.00212 0.00244 -0.02255 -0.02056 -0.03924 D2 -3.13004 -0.00334 -0.00183 -0.01924 -0.02207 3.13107 D3 3.11169 -0.00040 0.00425 -0.01465 -0.01026 3.10143 D4 0.00033 -0.00162 -0.00003 -0.01134 -0.01177 -0.01144 D5 -0.02032 0.00151 0.00205 0.00529 0.00773 -0.01259 D6 3.12833 0.00115 0.00108 0.00604 0.00752 3.13585 D7 3.13245 -0.00022 0.00026 -0.00266 -0.00254 3.12991 D8 -0.00209 -0.00058 -0.00071 -0.00191 -0.00274 -0.00483 D9 0.03864 -0.00041 -0.00495 0.01349 0.00839 0.04703 D10 -3.07512 -0.00744 -0.00384 -0.04611 -0.05222 -3.12734 D11 -3.13296 0.00086 -0.00072 0.01052 0.01014 -3.12282 D12 0.03647 -0.00617 0.00039 -0.04908 -0.05047 -0.01400 D13 -0.02101 0.00341 0.00315 0.01194 0.01563 -0.00538 D14 3.11297 -0.00009 0.00139 -0.01528 -0.01353 3.09944 D15 3.09164 0.01090 0.00186 0.07518 0.07725 -3.11429 D16 -0.05757 0.00740 0.00010 0.04796 0.04810 -0.00947 D17 2.20199 0.01581 -0.06644 0.29494 0.22878 2.43077 D18 -0.39743 0.00842 0.01220 0.02305 0.03565 -0.36179 D19 -0.91011 0.00823 -0.06527 0.23108 0.16541 -0.74470 D20 2.77365 0.00084 0.01336 -0.04081 -0.02772 2.74593 D21 -0.01674 -0.00397 0.00115 -0.02896 -0.02855 -0.04529 D22 -3.13716 -0.00192 -0.00068 -0.01256 -0.01354 3.13248 D23 3.13211 -0.00069 0.00283 -0.00307 -0.00064 3.13147 D24 0.01168 0.00136 0.00100 0.01333 0.01438 0.02606 D25 -2.71369 0.00491 -0.01243 0.11102 0.10010 -2.61360 D26 -1.06584 0.01567 0.03173 0.01854 0.05569 -1.01014 D27 0.70264 0.00035 0.08288 -0.16808 -0.08599 0.61665 D28 0.42045 0.00144 -0.01416 0.08431 0.07098 0.49143 D29 2.06831 0.01220 0.03000 -0.00816 0.02657 2.09488 D30 -2.44640 -0.00312 0.08114 -0.19479 -0.11511 -2.56151 D31 0.03774 0.00155 -0.00380 0.02043 0.01707 0.05481 D32 -3.11092 0.00190 -0.00282 0.01961 0.01722 -3.09370 D33 -3.12496 -0.00055 -0.00198 0.00389 0.00179 -3.12317 D34 0.00956 -0.00020 -0.00100 0.00308 0.00194 0.01150 D35 1.06579 0.02827 0.00840 0.27545 0.28280 1.34860 D36 -3.09984 0.01766 0.00705 0.23991 0.24607 -2.85377 D37 -1.10151 0.01684 0.00687 0.23401 0.23880 -0.86271 D38 1.25692 0.04670 0.03554 0.36352 0.39906 1.65597 Item Value Threshold Converged? Maximum Force 0.046698 0.000450 NO RMS Force 0.010712 0.000300 NO Maximum Displacement 1.108245 0.001800 NO RMS Displacement 0.178274 0.001200 NO Predicted change in Energy=-3.799644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978061 -0.926895 -0.240259 2 6 0 1.769214 -1.513047 -0.030115 3 6 0 0.588227 -0.725422 0.304276 4 6 0 0.728773 0.693936 0.346977 5 6 0 2.034047 1.283586 0.064092 6 6 0 3.121108 0.504434 -0.185786 7 1 0 -1.282487 -1.030010 1.288920 8 1 0 3.856169 -1.539888 -0.452533 9 1 0 1.671284 -2.597348 -0.083631 10 6 0 -0.602136 -1.311060 0.527251 11 6 0 -0.310082 1.523884 0.599086 12 1 0 2.141855 2.369790 0.087754 13 1 0 4.098576 0.952455 -0.351664 14 1 0 -0.314354 2.507642 0.167160 15 8 0 -3.610794 -0.317478 -0.214124 16 8 0 -1.594105 0.961473 -0.951778 17 16 0 -2.282204 -0.241233 -0.757171 18 1 0 -1.129727 1.339766 1.263137 19 1 0 -0.819556 -2.289612 0.165292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359795 0.000000 3 C 2.459352 1.458390 0.000000 4 C 2.833943 2.468905 1.426938 0.000000 5 C 2.422812 2.810723 2.486805 1.459950 0.000000 6 C 1.439491 2.433533 2.858006 2.458255 1.360594 7 H 4.527835 3.359473 2.135854 2.811479 4.225202 8 H 1.091740 2.129446 3.451892 3.925531 3.399858 9 H 2.126643 1.090029 2.197178 3.450550 3.900649 10 C 3.681638 2.444331 1.345234 2.413260 3.727756 11 C 4.186012 3.733941 2.439928 1.353363 2.416382 12 H 3.416865 3.902457 3.470011 2.207371 1.091797 13 H 2.190872 3.407054 3.945640 3.451160 2.131849 14 H 4.775147 4.532782 3.359487 2.099994 2.650269 15 O 6.617029 5.514321 4.250522 4.491061 5.874100 16 O 4.997689 4.276053 3.030818 2.674715 3.781434 17 S 5.329889 4.308145 3.098464 3.340608 4.650760 18 H 4.926649 4.267893 2.852330 2.170361 3.383835 19 H 4.055041 2.709791 2.108994 3.366286 4.573951 6 7 8 9 10 6 C 0.000000 7 H 4.890903 0.000000 8 H 2.188772 5.449626 0.000000 9 H 3.425417 3.614583 2.455205 0.000000 10 C 4.203212 1.059249 4.570429 2.682564 0.000000 11 C 3.664474 2.818478 5.277334 4.623469 2.850854 12 H 2.124456 4.972681 4.303065 4.992321 4.612082 13 H 1.087971 5.964690 2.506134 4.308676 5.290811 14 H 3.992470 3.835441 5.844637 5.483300 3.846423 15 O 6.781951 2.861443 7.570117 5.754580 3.254054 16 O 4.798840 3.013941 6.017603 4.907306 2.887202 17 S 5.484367 2.409999 6.281635 4.651344 2.370000 18 H 4.568015 2.374835 6.007920 5.016006 2.801208 19 H 4.843427 1.750269 4.775583 2.522092 1.065762 11 12 13 14 15 11 C 0.000000 12 H 2.643674 0.000000 13 H 4.546067 2.455745 0.000000 14 H 1.074410 2.461356 4.707626 0.000000 15 O 3.866087 6.356533 7.814476 4.358119 0.000000 16 O 2.090503 4.125698 5.724233 2.297917 2.499376 17 S 2.973943 5.206115 6.504128 3.504730 1.437312 18 H 1.070833 3.625703 5.485686 1.797201 3.329332 19 H 3.871755 5.521412 5.913227 4.823782 3.438645 16 17 18 19 16 O 0.000000 17 S 1.399233 0.000000 18 H 2.294472 2.812367 0.000000 19 H 3.523822 2.680697 3.804452 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 3.051426 -0.906866 -0.354446 2 6 0 1.862794 -1.492555 -0.049215 3 6 0 0.711777 -0.704315 0.375919 4 6 0 0.855326 0.715074 0.405614 5 6 0 2.134373 1.304154 0.020285 6 6 0 3.198394 0.524510 -0.313228 7 1 0 -1.075805 -1.007343 1.504898 8 1 0 3.910105 -1.520270 -0.634268 9 1 0 1.760899 -2.576908 -0.093471 10 6 0 -0.457419 -1.289477 0.692489 11 6 0 -0.160459 1.545511 0.737498 12 1 0 2.243769 2.390370 0.034002 13 1 0 4.159833 0.972161 -0.555972 14 1 0 -0.198599 2.528715 0.305975 15 8 0 -3.514970 -0.296367 0.188523 16 8 0 -1.562401 0.981317 -0.706955 17 16 0 -2.233152 -0.221029 -0.457334 18 1 0 -0.925406 1.362374 1.464135 19 1 0 -0.702664 -2.268457 0.349996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4199979 0.6111163 0.5278376 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 335.5873366692 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.021628 0.000773 -0.000193 Ang= 2.48 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) = 0.185880005345E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0005 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 -0.003760867 -0.007808938 0.000169992 2 6 0.007102049 -0.000682970 -0.009136257 3 6 0.023536079 -0.008293533 0.001723844 4 6 0.023570764 0.015179629 0.005674888 5 6 0.009282015 -0.003446932 -0.007846650 6 6 -0.004513748 0.008015888 0.000345571 7 1 -0.007617595 0.007200682 0.010010453 8 1 0.000614055 0.002128167 0.000393236 9 1 -0.002225613 0.000830388 0.000948192 10 6 -0.028940249 -0.019622284 0.000880464 11 6 -0.014239599 0.015375292 -0.003657802 12 1 -0.003261292 -0.000856266 0.000614876 13 1 0.000715583 -0.002064362 0.000014034 14 1 0.001593245 0.012391354 0.005406787 15 8 0.008198609 -0.007551961 0.001633588 16 8 0.028051927 0.041935504 -0.005045509 17 16 -0.035011711 -0.034611053 -0.004350327 18 1 -0.005217535 -0.004165597 0.000312943 19 1 0.002123881 -0.013953007 0.001907678 ------------------------------------------------------------------- Cartesian Forces: Max 0.041935504 RMS 0.012831748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.049358645 RMS 0.010458777 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.16D-03 DEPred=-3.80D-02 R= 1.36D-01 Trust test= 1.36D-01 RLast= 7.41D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00896 0.01266 0.01411 0.01550 Eigenvalues --- 0.01870 0.02072 0.02087 0.02105 0.02118 Eigenvalues --- 0.02119 0.02128 0.02200 0.04320 0.07478 Eigenvalues --- 0.10876 0.11999 0.13969 0.15767 0.15991 Eigenvalues --- 0.15997 0.16000 0.16027 0.16388 0.18089 Eigenvalues --- 0.21990 0.22283 0.23007 0.24186 0.24971 Eigenvalues --- 0.27346 0.32216 0.32655 0.32836 0.33008 Eigenvalues --- 0.34224 0.34868 0.34897 0.34993 0.35000 Eigenvalues --- 0.36188 0.38598 0.41274 0.41721 0.44307 Eigenvalues --- 0.45716 0.46046 0.53160 0.894391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.06700314D-02 EMin= 5.03612158D-03 Quartic linear search produced a step of -0.48845. Iteration 1 RMS(Cart)= 0.11056971 RMS(Int)= 0.01260092 Iteration 2 RMS(Cart)= 0.02508273 RMS(Int)= 0.00154203 Iteration 3 RMS(Cart)= 0.00073027 RMS(Int)= 0.00147254 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00147254 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56964 -0.00230 0.01405 -0.02174 -0.00775 2.56189 R2 2.72024 0.00589 -0.01555 0.01781 0.00230 2.72254 R3 2.06309 -0.00078 -0.00028 -0.00356 -0.00384 2.05925 R4 2.75596 0.00337 -0.01865 0.01942 0.00067 2.75663 R5 2.05986 -0.00067 -0.00038 -0.00247 -0.00284 2.05701 R6 2.69652 0.03383 -0.00531 0.08555 0.08020 2.77673 R7 2.54212 0.04499 0.03569 0.09623 0.13192 2.67405 R8 2.75891 0.00118 -0.02218 0.02283 0.00071 2.75962 R9 2.55749 0.02409 0.00828 0.19771 0.20598 2.76347 R10 2.57115 -0.00363 0.01172 -0.01443 -0.00263 2.56853 R11 2.06320 -0.00116 -0.00021 -0.00473 -0.00493 2.05827 R12 2.05597 -0.00021 0.00020 -0.00108 -0.00088 2.05508 R13 2.00169 0.01400 0.00370 0.06853 0.07222 2.07391 R14 4.47865 0.00270 0.00000 0.00000 0.00000 4.47865 R15 2.01400 0.01173 0.00307 0.05708 0.06015 2.07415 R16 2.03034 0.00917 0.00131 0.04686 0.04817 2.07851 R17 3.95048 0.00313 0.00000 0.00000 0.00000 3.95048 R18 2.02358 0.00490 0.00205 0.04107 0.04311 2.06670 R19 2.71613 -0.00656 0.00488 0.00965 0.01453 2.73066 R20 2.64417 0.04936 0.04436 0.22557 0.26993 2.91410 A1 2.10727 0.00333 -0.00087 0.00311 0.00220 2.10948 A2 2.09792 0.00048 -0.00248 0.00959 0.00713 2.10505 A3 2.07799 -0.00380 0.00332 -0.01269 -0.00934 2.06865 A4 2.12061 0.00112 -0.00047 -0.00005 -0.00070 2.11991 A5 2.09564 0.00189 -0.00368 0.01271 0.00912 2.10475 A6 2.06659 -0.00305 0.00412 -0.01252 -0.00830 2.05829 A7 2.05364 -0.00605 -0.00190 0.00659 0.00480 2.05844 A8 2.11701 -0.00468 -0.01599 -0.00339 -0.01901 2.09800 A9 2.11207 0.01080 0.01794 -0.00428 0.01396 2.12602 A10 2.07602 -0.00159 0.00889 -0.03551 -0.02664 2.04938 A11 2.14119 -0.00751 -0.00189 0.01116 0.00919 2.15038 A12 2.06542 0.00908 -0.00674 0.02302 0.01621 2.08163 A13 2.11602 0.00001 -0.00360 0.01223 0.00880 2.12482 A14 2.07819 -0.00335 0.00565 -0.02696 -0.02138 2.05681 A15 2.08841 0.00339 -0.00187 0.01461 0.01268 2.10109 A16 2.09089 0.00320 -0.00159 0.01314 0.01167 2.10256 A17 2.08630 -0.00382 0.00423 -0.01984 -0.01567 2.07062 A18 2.10598 0.00062 -0.00264 0.00672 0.00402 2.11000 A19 2.17977 -0.00383 -0.01793 -0.02407 -0.04729 2.13248 A20 2.12227 -0.00099 -0.01399 -0.01172 -0.03105 2.09122 A21 1.93564 0.00302 -0.00173 -0.00381 -0.01170 1.92394 A22 2.08251 0.01173 0.01537 -0.02679 -0.01616 2.06635 A23 1.73990 -0.01230 0.01700 -0.00470 0.01177 1.75167 A24 2.21134 -0.01065 -0.03504 0.02859 -0.00921 2.20212 A25 1.51642 0.00167 0.00696 0.12811 0.13558 1.65200 A26 1.98634 -0.00106 0.00651 -0.01111 -0.01038 1.97596 A27 1.51442 0.01114 0.05343 -0.00462 0.04753 1.56194 A28 2.01542 0.01008 -0.02977 0.07572 0.04591 2.06133 A29 2.15641 0.02057 -0.03337 0.02779 -0.00558 2.15083 D1 -0.03924 0.00009 0.01004 -0.01214 -0.00191 -0.04115 D2 3.13107 0.00183 0.01078 -0.01799 -0.00693 3.12414 D3 3.10143 -0.00094 0.00501 -0.00164 0.00342 3.10485 D4 -0.01144 0.00080 0.00575 -0.00750 -0.00160 -0.01304 D5 -0.01259 -0.00089 -0.00377 0.01129 0.00747 -0.00512 D6 3.13585 -0.00057 -0.00367 0.00802 0.00429 3.14014 D7 3.12991 0.00012 0.00124 0.00091 0.00225 3.13216 D8 -0.00483 0.00044 0.00134 -0.00237 -0.00093 -0.00576 D9 0.04703 0.00138 -0.00410 -0.00279 -0.00690 0.04014 D10 -3.12734 0.00388 0.02551 -0.04059 -0.01438 3.14147 D11 -3.12282 -0.00026 -0.00495 0.00337 -0.00173 -3.12455 D12 -0.01400 0.00224 0.02465 -0.03444 -0.00921 -0.02321 D13 -0.00538 -0.00249 -0.00763 0.01747 0.00972 0.00434 D14 3.09944 -0.00322 0.00661 -0.02505 -0.01846 3.08098 D15 -3.11429 -0.00468 -0.03773 0.05515 0.01798 -3.09631 D16 -0.00947 -0.00540 -0.02349 0.01263 -0.01020 -0.01967 D17 2.43077 -0.00013 -0.11175 0.02597 -0.08440 2.34637 D18 -0.36179 0.00599 -0.01741 0.17400 0.15528 -0.20651 D19 -0.74470 0.00213 -0.08080 -0.01289 -0.09238 -0.83708 D20 2.74593 0.00824 0.01354 0.13513 0.14730 2.89323 D21 -0.04529 0.00206 0.01395 -0.01855 -0.00442 -0.04972 D22 3.13248 0.00050 0.00661 -0.01481 -0.00806 3.12443 D23 3.13147 0.00310 0.00031 0.02229 0.02271 -3.12901 D24 0.02606 0.00153 -0.00702 0.02604 0.01908 0.04514 D25 -2.61360 -0.00760 -0.04889 -0.09584 -0.14374 -2.75734 D26 -1.01014 -0.01043 -0.02720 0.04534 0.01740 -0.99274 D27 0.61665 -0.00790 0.04200 0.04203 0.08427 0.70092 D28 0.49143 -0.00854 -0.03467 -0.13928 -0.17327 0.31816 D29 2.09488 -0.01137 -0.01298 0.00190 -0.01214 2.08275 D30 -2.56151 -0.00884 0.05623 -0.00142 0.05473 -2.50678 D31 0.05481 -0.00021 -0.00834 0.00498 -0.00345 0.05136 D32 -3.09370 -0.00055 -0.00841 0.00819 -0.00028 -3.09399 D33 -3.12317 0.00123 -0.00087 0.00037 -0.00043 -3.12359 D34 0.01150 0.00089 -0.00095 0.00358 0.00275 0.01424 D35 1.34860 -0.01761 -0.13814 -0.10979 -0.25033 1.09827 D36 -2.85377 -0.00584 -0.12019 -0.11598 -0.23689 -3.09065 D37 -0.86271 -0.00799 -0.11664 -0.13779 -0.25133 -1.11404 D38 1.65597 -0.01165 -0.19492 0.27030 0.07538 1.73136 Item Value Threshold Converged? Maximum Force 0.049361 0.000450 NO RMS Force 0.010572 0.000300 NO Maximum Displacement 0.624148 0.001800 NO RMS Displacement 0.128460 0.001200 NO Predicted change in Energy=-2.307683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962712 -0.954887 -0.266865 2 6 0 1.752310 -1.521892 -0.040280 3 6 0 0.587803 -0.716303 0.310271 4 6 0 0.750506 0.743132 0.361796 5 6 0 2.071011 1.283967 0.051441 6 6 0 3.129723 0.475272 -0.217964 7 1 0 -1.296148 -1.073760 1.398392 8 1 0 3.831026 -1.572727 -0.494399 9 1 0 1.627630 -2.601904 -0.094269 10 6 0 -0.663240 -1.335982 0.541010 11 6 0 -0.354523 1.663296 0.627727 12 1 0 2.195268 2.365857 0.071564 13 1 0 4.117068 0.891394 -0.404127 14 1 0 -0.256074 2.708007 0.298084 15 8 0 -3.544874 -0.647763 -0.406273 16 8 0 -1.669530 1.124871 -0.905589 17 16 0 -2.232728 -0.310673 -0.908937 18 1 0 -1.157412 1.514674 1.355290 19 1 0 -0.808658 -2.389607 0.270013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355695 0.000000 3 C 2.455647 1.458745 0.000000 4 C 2.858731 2.509105 1.469380 0.000000 5 C 2.430826 2.825390 2.503593 1.460327 0.000000 6 C 1.440708 2.432592 2.856614 2.463442 1.359205 7 H 4.574396 3.400543 2.204779 2.926503 4.325611 8 H 1.089709 2.128349 3.449558 3.947895 3.399454 9 H 2.127181 1.088525 2.190978 3.488067 3.913797 10 C 3.734357 2.491454 1.415044 2.520617 3.818369 11 C 4.319633 3.876906 2.579001 1.462365 2.521748 12 H 3.425032 3.914500 3.484342 2.191987 1.089188 13 H 2.181773 3.398296 3.943447 3.455772 2.132606 14 H 4.908823 4.694692 3.526779 2.208618 2.739351 15 O 6.516321 5.381283 4.194895 4.579826 5.956446 16 O 5.117717 4.411700 3.156547 2.758363 3.864307 17 S 5.274455 4.254662 3.099420 3.409539 4.689070 18 H 5.070063 4.431120 3.019122 2.285269 3.489407 19 H 4.070613 2.721721 2.179832 3.500496 4.672837 6 7 8 9 10 6 C 0.000000 7 H 4.959883 0.000000 8 H 2.182324 5.488127 0.000000 9 H 3.426455 3.621013 2.464602 0.000000 10 C 4.271212 1.097468 4.618067 2.693367 0.000000 11 C 3.777111 2.995339 5.408311 4.758376 3.016371 12 H 2.128696 5.077541 4.302146 5.002836 4.700538 13 H 1.087504 6.034386 2.482309 4.300749 5.357783 14 H 4.088402 4.073597 5.971356 5.647781 4.071688 15 O 6.771035 2.914628 7.434193 5.538124 3.110434 16 O 4.891589 3.206513 6.140214 5.041662 3.026725 17 S 5.463611 2.604468 6.207555 4.562433 2.370000 18 H 4.683483 2.592508 6.151252 5.177248 3.005578 19 H 4.894538 1.800649 4.772660 2.472503 1.097593 11 12 13 14 15 11 C 0.000000 12 H 2.702655 0.000000 13 H 4.653567 2.468530 0.000000 14 H 1.099899 2.485449 4.787228 0.000000 15 O 4.072896 6.500728 7.815009 4.751159 0.000000 16 O 2.090503 4.175109 5.812976 2.439878 2.628395 17 S 3.128185 5.266151 6.482262 3.804798 1.445001 18 H 1.093648 3.689570 5.595013 1.831431 3.671405 19 H 4.093924 5.628267 5.956695 5.127553 3.313345 16 17 18 19 16 O 0.000000 17 S 1.542073 0.000000 18 H 2.350699 3.100794 0.000000 19 H 3.804562 2.782061 4.067292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999060 -1.010515 -0.375767 2 6 0 1.801792 -1.534059 -0.014710 3 6 0 0.700696 -0.684268 0.425038 4 6 0 0.908284 0.770356 0.417640 5 6 0 2.206029 1.262177 -0.036813 6 6 0 3.209858 0.414655 -0.385344 7 1 0 -1.075223 -0.955148 1.703234 8 1 0 3.822973 -1.660409 -0.669489 9 1 0 1.642347 -2.610797 -0.024591 10 6 0 -0.538050 -1.259089 0.795765 11 6 0 -0.138856 1.730581 0.764015 12 1 0 2.361747 2.339913 -0.060634 13 1 0 4.185064 0.795328 -0.679836 14 1 0 -0.044544 2.762751 0.395902 15 8 0 -3.479162 -0.508195 0.116927 16 8 0 -1.613979 1.192471 -0.616075 17 16 0 -2.214486 -0.224758 -0.522045 18 1 0 -0.869425 1.625797 1.571081 19 1 0 -0.738919 -2.314539 0.571292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1562974 0.6108605 0.5190511 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 330.8919390487 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.007958 -0.000644 0.006244 Ang= 1.16 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) = 0.193246586160E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0006 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 0.003502913 0.003983310 -0.001095540 2 6 -0.012055595 0.004325125 -0.001791542 3 6 -0.021972409 0.014527076 0.008470311 4 6 -0.038493222 0.014392113 0.010228709 5 6 -0.015706974 -0.002925729 0.000786543 6 6 0.000188520 -0.002007945 -0.000402323 7 1 0.004434246 0.003264575 -0.009957172 8 1 0.001367525 0.000792731 0.000051851 9 1 -0.001737706 -0.000066715 0.000779972 10 6 0.003225237 0.010924711 -0.006777419 11 6 0.033911279 -0.036474687 -0.024248366 12 1 -0.001430467 0.000543342 0.000139393 13 1 0.000658204 -0.000816791 -0.000239319 14 1 0.000045854 -0.008510050 0.002362996 15 8 0.013379249 0.001743533 0.000141774 16 8 0.000002360 -0.039060613 0.022603518 17 16 0.022182999 0.034321256 0.007200364 18 1 0.005525881 -0.007098436 -0.010994832 19 1 0.002972106 0.008143195 0.002741081 ------------------------------------------------------------------- Cartesian Forces: Max 0.039060613 RMS 0.013702347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074948467 RMS 0.012492025 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 7.37D-04 DEPred=-2.31D-02 R=-3.19D-02 Trust test=-3.19D-02 RLast= 7.03D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53439. Iteration 1 RMS(Cart)= 0.07047948 RMS(Int)= 0.00294373 Iteration 2 RMS(Cart)= 0.00448563 RMS(Int)= 0.00058315 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00058305 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058305 Iteration 1 RMS(Cart)= 0.00010186 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56189 0.00552 0.00414 0.00000 0.00410 2.56599 R2 2.72254 -0.00326 -0.00123 0.00000 -0.00132 2.72123 R3 2.05925 0.00063 0.00205 0.00000 0.00205 2.06130 R4 2.75663 -0.00948 -0.00036 0.00000 -0.00032 2.75631 R5 2.05701 0.00023 0.00152 0.00000 0.00152 2.05853 R6 2.77673 -0.03123 -0.04286 0.00000 -0.04261 2.73412 R7 2.67405 -0.02905 -0.07050 0.00000 -0.07065 2.60339 R8 2.75962 -0.01583 -0.00038 0.00000 -0.00034 2.75928 R9 2.76347 -0.07495 -0.11008 0.00000 -0.10974 2.65373 R10 2.56853 0.00014 0.00140 0.00000 0.00136 2.56988 R11 2.05827 0.00038 0.00263 0.00000 0.00263 2.06090 R12 2.05508 0.00033 0.00047 0.00000 0.00047 2.05556 R13 2.07391 -0.00956 -0.03860 0.00000 -0.03860 2.03532 R14 4.47865 -0.02563 0.00000 0.00000 0.00000 4.47865 R15 2.07415 -0.00889 -0.03215 0.00000 -0.03215 2.04201 R16 2.07851 -0.00879 -0.02574 0.00000 -0.02574 2.05277 R17 3.95048 -0.02424 0.00000 0.00000 0.00000 3.95048 R18 2.06670 -0.01041 -0.02304 0.00000 -0.02304 2.04366 R19 2.73066 -0.01251 -0.00776 0.00000 -0.00776 2.72289 R20 2.91410 -0.05067 -0.14425 0.00000 -0.14431 2.76978 A1 2.10948 -0.00302 -0.00118 0.00000 -0.00119 2.10829 A2 2.10505 0.00297 -0.00381 0.00000 -0.00380 2.10125 A3 2.06865 0.00005 0.00499 0.00000 0.00500 2.07365 A4 2.11991 -0.00128 0.00037 0.00000 0.00049 2.12040 A5 2.10475 0.00251 -0.00487 0.00000 -0.00493 2.09982 A6 2.05829 -0.00125 0.00444 0.00000 0.00438 2.06267 A7 2.05844 0.00012 -0.00256 0.00000 -0.00256 2.05588 A8 2.09800 0.00065 0.01016 0.00000 0.00979 2.10779 A9 2.12602 -0.00069 -0.00746 0.00000 -0.00708 2.11894 A10 2.04938 0.01083 0.01424 0.00000 0.01402 2.06340 A11 2.15038 -0.01123 -0.00491 0.00000 -0.00398 2.14640 A12 2.08163 0.00042 -0.00866 0.00000 -0.00930 2.07234 A13 2.12482 -0.00245 -0.00470 0.00000 -0.00458 2.12024 A14 2.05681 -0.00030 0.01142 0.00000 0.01136 2.06817 A15 2.10109 0.00278 -0.00678 0.00000 -0.00684 2.09426 A16 2.10256 -0.00416 -0.00623 0.00000 -0.00624 2.09631 A17 2.07062 0.00103 0.00838 0.00000 0.00838 2.07900 A18 2.11000 0.00313 -0.00215 0.00000 -0.00214 2.10785 A19 2.13248 -0.00190 0.02527 0.00000 0.02731 2.15979 A20 2.09122 -0.00044 0.01659 0.00000 0.01864 2.10987 A21 1.92394 0.00316 0.00625 0.00000 0.00848 1.93242 A22 2.06635 0.00573 0.00863 0.00000 0.01012 2.07647 A23 1.75167 0.00024 -0.00629 0.00000 -0.00519 1.74648 A24 2.20212 -0.00884 0.00492 0.00000 0.00638 2.20850 A25 1.65200 -0.00689 -0.07245 0.00000 -0.07333 1.57867 A26 1.97596 0.00381 0.00555 0.00000 0.00757 1.98353 A27 1.56194 0.00380 -0.02540 0.00000 -0.02574 1.53620 A28 2.06133 0.01267 -0.02453 0.00000 -0.02335 2.03798 A29 2.15083 0.00112 0.00298 0.00000 0.00298 2.15381 D1 -0.04115 0.00054 0.00102 0.00000 0.00104 -0.04011 D2 3.12414 0.00178 0.00370 0.00000 0.00378 3.12792 D3 3.10485 -0.00054 -0.00183 0.00000 -0.00186 3.10299 D4 -0.01304 0.00070 0.00086 0.00000 0.00088 -0.01217 D5 -0.00512 -0.00083 -0.00399 0.00000 -0.00403 -0.00915 D6 3.14014 -0.00063 -0.00229 0.00000 -0.00234 3.13780 D7 3.13216 0.00024 -0.00120 0.00000 -0.00120 3.13096 D8 -0.00576 0.00044 0.00050 0.00000 0.00049 -0.00527 D9 0.04014 0.00114 0.00369 0.00000 0.00371 0.04385 D10 3.14147 0.00303 0.00768 0.00000 0.00783 -3.13389 D11 -3.12455 -0.00001 0.00092 0.00000 0.00091 -3.12363 D12 -0.02321 0.00187 0.00492 0.00000 0.00503 -0.01818 D13 0.00434 -0.00215 -0.00520 0.00000 -0.00526 -0.00091 D14 3.08098 -0.00185 0.00987 0.00000 0.00981 3.09078 D15 -3.09631 -0.00410 -0.00961 0.00000 -0.00981 -3.10612 D16 -0.01967 -0.00380 0.00545 0.00000 0.00525 -0.01442 D17 2.34637 0.00338 0.04510 0.00000 0.04466 2.39103 D18 -0.20651 0.00073 -0.08298 0.00000 -0.08266 -0.28917 D19 -0.83708 0.00536 0.04937 0.00000 0.04905 -0.78803 D20 2.89323 0.00272 -0.07871 0.00000 -0.07827 2.81496 D21 -0.04972 0.00176 0.00236 0.00000 0.00244 -0.04728 D22 3.12443 0.00038 0.00430 0.00000 0.00433 3.12875 D23 -3.12901 0.00195 -0.01214 0.00000 -0.01213 -3.14114 D24 0.04514 0.00058 -0.01019 0.00000 -0.01024 0.03489 D25 -2.75734 -0.00442 0.07681 0.00000 0.07622 -2.68111 D26 -0.99274 -0.01069 -0.00930 0.00000 -0.00994 -1.00268 D27 0.70092 -0.00812 -0.04503 0.00000 -0.04488 0.65604 D28 0.31816 -0.00376 0.09260 0.00000 0.09219 0.41034 D29 2.08275 -0.01004 0.00648 0.00000 0.00603 2.08877 D30 -2.50678 -0.00746 -0.02925 0.00000 -0.02891 -2.53569 D31 0.05136 -0.00060 0.00185 0.00000 0.00180 0.05316 D32 -3.09399 -0.00081 0.00015 0.00000 0.00011 -3.09388 D33 -3.12359 0.00075 0.00023 0.00000 0.00022 -3.12338 D34 0.01424 0.00054 -0.00147 0.00000 -0.00148 0.01277 D35 1.09827 -0.01000 0.13377 0.00000 0.13442 1.23269 D36 -3.09065 -0.00580 0.12659 0.00000 0.12693 -2.96373 D37 -1.11404 -0.00182 0.13431 0.00000 0.13383 -0.98021 D38 1.73136 -0.01153 -0.04028 0.00000 -0.04028 1.69107 Item Value Threshold Converged? Maximum Force 0.074790 0.000450 NO RMS Force 0.012044 0.000300 NO Maximum Displacement 0.331177 0.001800 NO RMS Displacement 0.069554 0.001200 NO Predicted change in Energy=-7.118863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972888 -0.939923 -0.251779 2 6 0 1.763139 -1.517276 -0.035073 3 6 0 0.589317 -0.721535 0.306079 4 6 0 0.739722 0.716686 0.353272 5 6 0 2.052681 1.283708 0.058896 6 6 0 3.126953 0.490865 -0.199430 7 1 0 -1.290562 -1.052346 1.337172 8 1 0 3.846702 -1.555080 -0.470557 9 1 0 1.652935 -2.599666 -0.089144 10 6 0 -0.629039 -1.323727 0.531714 11 6 0 -0.330072 1.589097 0.611100 12 1 0 2.168126 2.367933 0.081255 13 1 0 4.109311 0.924194 -0.373809 14 1 0 -0.286253 2.603742 0.225644 15 8 0 -3.591819 -0.472512 -0.296282 16 8 0 -1.628687 1.041063 -0.932745 17 16 0 -2.265670 -0.274490 -0.823808 18 1 0 -1.143742 1.422987 1.303844 19 1 0 -0.814059 -2.338750 0.210537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357863 0.000000 3 C 2.457705 1.458576 0.000000 4 C 2.845606 2.487726 1.446835 0.000000 5 C 2.426487 2.817477 2.494701 1.460148 0.000000 6 C 1.440011 2.433030 2.857456 2.460761 1.359924 7 H 4.551309 3.379986 2.169455 2.866983 4.274157 8 H 1.090794 2.128923 3.450872 3.936107 3.399640 9 H 2.126846 1.089329 2.194279 3.468124 3.906700 10 C 3.706082 2.466013 1.377656 2.463460 3.770132 11 C 4.248535 3.801134 2.505461 1.404292 2.464894 12 H 3.420594 3.907991 3.476780 2.200215 1.090583 13 H 2.186614 3.402946 3.944747 3.453380 2.132184 14 H 4.838130 4.609855 3.439558 2.151719 2.690893 15 O 6.581477 5.462173 4.231637 4.538542 5.922064 16 O 5.055939 4.342280 3.092083 2.714484 3.820301 17 S 5.311545 4.289279 3.102812 3.376437 4.674965 18 H 4.994993 4.346010 2.932235 2.224834 3.433135 19 H 4.063426 2.716081 2.143356 3.430787 4.622056 6 7 8 9 10 6 C 0.000000 7 H 4.925149 0.000000 8 H 2.185736 5.469197 0.000000 9 H 3.425825 3.618391 2.459523 0.000000 10 C 4.234949 1.077044 4.592421 2.687171 0.000000 11 C 3.716731 2.902920 5.338658 4.687045 2.929202 12 H 2.126385 5.023760 4.302574 4.997149 4.653536 13 H 1.087754 5.999399 2.495019 4.304928 5.322131 14 H 4.036696 3.951090 5.904390 5.561923 3.954262 15 O 6.788179 2.881001 7.518905 5.663492 3.191898 16 O 4.843199 3.106319 6.077291 4.973491 2.955701 17 S 5.482335 2.495142 6.255061 4.615370 2.370000 18 H 4.622502 2.479907 6.076341 5.093481 2.899231 19 H 4.868919 1.775161 4.775011 2.498789 1.080583 11 12 13 14 15 11 C 0.000000 12 H 2.669890 0.000000 13 H 4.595678 2.461638 0.000000 14 H 1.086278 2.469905 4.743544 0.000000 15 O 3.963909 6.433322 7.827145 4.545603 0.000000 16 O 2.090503 4.147839 5.766341 2.363463 2.559274 17 S 3.046056 5.240237 6.502285 3.647417 1.440892 18 H 1.081456 3.654602 5.536956 1.814383 3.485168 19 H 3.977773 5.573420 5.935304 4.970617 3.384621 16 17 18 19 16 O 0.000000 17 S 1.465705 0.000000 18 H 2.320209 2.943985 0.000000 19 H 3.659760 2.727309 3.931243 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 3.031021 -0.954522 -0.365257 2 6 0 1.837450 -1.512344 -0.036601 3 6 0 0.708454 -0.696410 0.395908 4 6 0 0.881147 0.739992 0.412006 5 6 0 2.170591 1.285165 -0.002905 6 6 0 3.207713 0.474454 -0.344251 7 1 0 -1.078146 -0.989206 1.591259 8 1 0 3.874248 -1.584315 -0.651899 9 1 0 1.708838 -2.593613 -0.067459 10 6 0 -0.493231 -1.278846 0.734517 11 6 0 -0.150520 1.630190 0.751482 12 1 0 2.301674 2.367841 -0.004115 13 1 0 4.176610 0.891946 -0.609105 14 1 0 -0.127375 2.639748 0.351162 15 8 0 -3.505749 -0.395344 0.157997 16 8 0 -1.586274 1.083262 -0.666151 17 16 0 -2.228376 -0.221901 -0.485746 18 1 0 -0.902551 1.483290 1.514645 19 1 0 -0.718861 -2.294691 0.443296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2966077 0.6095395 0.5226398 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 333.2701310459 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002731 -0.000352 0.002914 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005133 0.000294 -0.003313 Ang= -0.70 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) = 0.943551979498E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790340 -0.002872453 -0.000345749 2 6 -0.001304232 0.001542844 -0.006016085 3 6 -0.002571975 0.001981480 0.005628963 4 6 -0.012948322 0.018841494 0.009407207 5 6 -0.002034629 -0.003474201 -0.004043467 6 6 -0.002486637 0.004019382 0.000083908 7 1 -0.001402257 0.005306930 0.000581238 8 1 0.000971246 0.001507665 0.000248011 9 1 -0.001991446 0.000417135 0.000876358 10 6 -0.010790669 -0.003379863 -0.002817117 11 6 0.015492923 -0.013551890 -0.014560848 12 1 -0.002417533 -0.000200349 0.000403154 13 1 0.000681350 -0.001486762 -0.000102787 14 1 0.001386164 0.002002857 0.004578372 15 8 0.011613975 -0.003123133 0.000696805 16 8 0.006664222 -0.003112094 0.012089395 17 16 -0.001237034 0.004512293 -0.004047076 18 1 0.000168263 -0.005663041 -0.005434128 19 1 0.002996931 -0.003268296 0.002773848 ------------------------------------------------------------------- Cartesian Forces: Max 0.018841494 RMS 0.006034941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031525665 RMS 0.006135297 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.00892 0.01282 0.01554 0.01692 Eigenvalues --- 0.01894 0.02074 0.02089 0.02106 0.02118 Eigenvalues --- 0.02119 0.02129 0.02326 0.04482 0.06412 Eigenvalues --- 0.10465 0.11898 0.13530 0.15807 0.15939 Eigenvalues --- 0.15993 0.15998 0.16000 0.16095 0.21647 Eigenvalues --- 0.21991 0.22670 0.23001 0.24482 0.24974 Eigenvalues --- 0.31123 0.32402 0.32683 0.32883 0.33068 Eigenvalues --- 0.34713 0.34870 0.34897 0.34996 0.35000 Eigenvalues --- 0.36128 0.38388 0.41574 0.43952 0.45708 Eigenvalues --- 0.45938 0.48868 0.65287 0.891711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14304024D-02 EMin= 6.08988396D-03 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.18740775 RMS(Int)= 0.01875993 Iteration 2 RMS(Cart)= 0.03954960 RMS(Int)= 0.00337478 Iteration 3 RMS(Cart)= 0.00099061 RMS(Int)= 0.00334022 Iteration 4 RMS(Cart)= 0.00002961 RMS(Int)= 0.00334022 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00334022 Iteration 1 RMS(Cart)= 0.00131922 RMS(Int)= 0.00020421 Iteration 2 RMS(Cart)= 0.00008330 RMS(Int)= 0.00021014 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00021090 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00021095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56599 0.00095 0.00000 -0.00244 -0.00196 2.56403 R2 2.72123 0.00200 0.00000 0.00970 0.01048 2.73170 R3 2.06130 -0.00012 0.00000 -0.00074 -0.00074 2.06057 R4 2.75631 -0.00226 0.00000 0.00108 0.00084 2.75715 R5 2.05853 -0.00026 0.00000 -0.00113 -0.00113 2.05740 R6 2.73412 0.00203 -0.00003 0.02426 0.02133 2.75545 R7 2.60339 0.00535 -0.00006 0.02515 0.02557 2.62896 R8 2.75928 -0.00655 0.00000 -0.00834 -0.00882 2.75046 R9 2.65373 -0.03153 -0.00009 -0.08101 -0.08413 2.56960 R10 2.56988 -0.00224 0.00000 -0.00924 -0.00892 2.56097 R11 2.06090 -0.00045 0.00000 -0.00190 -0.00190 2.05901 R12 2.05556 0.00004 0.00000 -0.00018 -0.00018 2.05537 R13 2.03532 0.00263 -0.00003 0.01166 0.01163 2.04695 R14 4.47865 -0.01068 0.00000 0.00000 0.00000 4.47865 R15 2.04201 0.00173 -0.00003 0.00998 0.00995 2.05196 R16 2.05277 0.00030 -0.00002 0.00351 0.00349 2.05626 R17 3.95048 -0.00874 0.00000 0.00000 0.00000 3.95048 R18 2.04366 -0.00274 -0.00002 -0.00594 -0.00596 2.03769 R19 2.72289 -0.01000 -0.00001 -0.01172 -0.01173 2.71116 R20 2.76978 -0.00750 -0.00012 -0.00543 -0.00430 2.76549 A1 2.10829 0.00024 0.00000 0.00459 0.00471 2.11300 A2 2.10125 0.00171 0.00000 0.00952 0.00944 2.11068 A3 2.07365 -0.00195 0.00000 -0.01410 -0.01417 2.05948 A4 2.12040 -0.00006 0.00000 0.00141 0.00056 2.12096 A5 2.09982 0.00221 0.00000 0.01354 0.01393 2.11375 A6 2.06267 -0.00218 0.00000 -0.01541 -0.01511 2.04756 A7 2.05588 -0.00310 0.00000 -0.01506 -0.01478 2.04110 A8 2.10779 -0.00222 0.00001 -0.00883 -0.00544 2.10234 A9 2.11894 0.00539 -0.00001 0.02391 0.02017 2.13911 A10 2.06340 0.00443 0.00001 0.01322 0.01480 2.07820 A11 2.14640 -0.00923 0.00000 -0.03986 -0.04818 2.09823 A12 2.07234 0.00479 -0.00001 0.02531 0.03149 2.10382 A13 2.12024 -0.00113 0.00000 -0.00566 -0.00702 2.11322 A14 2.06817 -0.00193 0.00001 -0.01353 -0.01289 2.05528 A15 2.09426 0.00311 -0.00001 0.01958 0.02022 2.11447 A16 2.09631 -0.00035 -0.00001 0.00105 0.00099 2.09731 A17 2.07900 -0.00150 0.00001 -0.01167 -0.01165 2.06736 A18 2.10785 0.00186 0.00000 0.01061 0.01063 2.11848 A19 2.15979 -0.00310 0.00002 -0.00432 -0.00440 2.15539 A20 2.10987 -0.00103 0.00001 -0.00658 -0.00666 2.10320 A21 1.93242 0.00317 0.00000 0.02200 0.02190 1.95432 A22 2.07647 0.00886 0.00001 0.06346 0.06328 2.13975 A23 1.74648 -0.00583 -0.00001 -0.08179 -0.09554 1.65093 A24 2.20850 -0.00986 0.00000 -0.05901 -0.06250 2.14601 A25 1.57867 -0.00299 -0.00006 -0.00053 0.01240 1.59107 A26 1.98353 0.00126 0.00000 0.01335 0.01191 1.99544 A27 1.53620 0.00757 -0.00002 -0.00859 -0.01240 1.52381 A28 2.03798 0.01203 -0.00002 -0.00301 -0.02004 2.01795 A29 2.15381 0.01081 0.00000 0.05689 0.05690 2.21071 D1 -0.04011 0.00036 0.00000 -0.00663 -0.00744 -0.04755 D2 3.12792 0.00194 0.00000 0.01432 0.01311 3.14103 D3 3.10299 -0.00077 0.00000 -0.01612 -0.01616 3.08683 D4 -0.01217 0.00082 0.00000 0.00484 0.00439 -0.00778 D5 -0.00915 -0.00090 0.00000 -0.00678 -0.00627 -0.01542 D6 3.13780 -0.00064 0.00000 -0.00323 -0.00250 3.13530 D7 3.13096 0.00021 0.00000 0.00258 0.00223 3.13318 D8 -0.00527 0.00047 0.00000 0.00613 0.00599 0.00072 D9 0.04385 0.00134 0.00000 0.02128 0.02071 0.06455 D10 -3.13389 0.00376 0.00001 0.02221 0.01962 -3.11427 D11 -3.12363 -0.00015 0.00000 0.00117 0.00132 -3.12232 D12 -0.01818 0.00227 0.00000 0.00210 0.00023 -0.01796 D13 -0.00091 -0.00250 0.00000 -0.02308 -0.02141 -0.02232 D14 3.09078 -0.00262 0.00001 -0.05413 -0.05332 3.03747 D15 -3.10612 -0.00477 -0.00001 -0.02329 -0.01971 -3.12583 D16 -0.01442 -0.00489 0.00000 -0.05434 -0.05162 -0.06604 D17 2.39103 0.00156 0.00004 0.19583 0.19690 2.58793 D18 -0.28917 0.00335 -0.00007 0.16048 0.16142 -0.12776 D19 -0.78803 0.00389 0.00004 0.19595 0.19498 -0.59304 D20 2.81496 0.00568 -0.00006 0.16060 0.15950 2.97446 D21 -0.04728 0.00208 0.00000 0.01119 0.00936 -0.03792 D22 3.12875 0.00053 0.00000 -0.00239 -0.00355 3.12520 D23 -3.14114 0.00261 -0.00001 0.04279 0.04370 -3.09744 D24 0.03489 0.00106 -0.00001 0.02921 0.03079 0.06568 D25 -2.68111 -0.00643 0.00006 -0.10599 -0.09977 -2.78088 D26 -1.00268 -0.01117 -0.00001 -0.13860 -0.13183 -1.13451 D27 0.65604 -0.00841 -0.00004 -0.22598 -0.22385 0.43219 D28 0.41034 -0.00656 0.00007 -0.13754 -0.13265 0.27770 D29 2.08877 -0.01131 0.00001 -0.17015 -0.16471 1.92407 D30 -2.53569 -0.00854 -0.00002 -0.25752 -0.25673 -2.79241 D31 0.05316 -0.00044 0.00000 0.00394 0.00470 0.05787 D32 -3.09388 -0.00071 0.00000 0.00026 0.00076 -3.09312 D33 -3.12338 0.00103 0.00000 0.01707 0.01740 -3.10598 D34 0.01277 0.00076 0.00000 0.01339 0.01345 0.02621 D35 1.23269 -0.01407 0.00011 -0.09540 -0.09651 1.13618 D36 -2.96373 -0.00629 0.00010 -0.03966 -0.03940 -3.00312 D37 -0.98021 -0.00498 0.00011 -0.02623 -0.02792 -1.00813 D38 1.69107 -0.01229 -0.00003 -0.06689 -0.06692 1.62415 Item Value Threshold Converged? Maximum Force 0.031423 0.000450 NO RMS Force 0.006023 0.000300 NO Maximum Displacement 0.836848 0.001800 NO RMS Displacement 0.218739 0.001200 NO Predicted change in Energy=-1.434914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846838 -0.941762 -0.358029 2 6 0 1.644162 -1.495398 -0.061320 3 6 0 0.521767 -0.682328 0.394622 4 6 0 0.725690 0.760827 0.437508 5 6 0 2.021859 1.303513 0.058223 6 6 0 3.047056 0.488214 -0.289400 7 1 0 -1.358816 -0.892744 1.485991 8 1 0 3.693725 -1.563847 -0.649191 9 1 0 1.492450 -2.572253 -0.113278 10 6 0 -0.692019 -1.277117 0.723787 11 6 0 -0.310291 1.589872 0.734849 12 1 0 2.145882 2.385725 0.083095 13 1 0 4.030253 0.885933 -0.530519 14 1 0 -0.311801 2.644950 0.468723 15 8 0 -3.148979 -0.770926 -0.633328 16 8 0 -1.404905 1.111845 -0.980818 17 16 0 -1.875703 -0.271160 -1.066142 18 1 0 -1.167726 1.275018 1.307913 19 1 0 -0.857575 -2.333390 0.534198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356826 0.000000 3 C 2.457589 1.459019 0.000000 4 C 2.833894 2.486558 1.458122 0.000000 5 C 2.427986 2.826809 2.511375 1.455479 0.000000 6 C 1.445555 2.440255 2.866206 2.447744 1.355206 7 H 4.592422 3.431507 2.184480 2.859857 4.276801 8 H 1.090405 2.133304 3.453685 3.923551 3.393718 9 H 2.133722 1.088730 2.184492 3.464204 3.915514 10 C 3.715682 2.474223 1.391187 2.499014 3.803651 11 C 4.191779 3.738002 2.443556 1.359773 2.445148 12 H 3.429009 3.916082 3.485362 2.186972 1.089580 13 H 2.184192 3.403574 3.952822 3.445702 2.134160 14 H 4.850260 4.609687 3.430904 2.151112 2.722854 15 O 6.004564 4.881214 3.812992 4.301862 5.614188 16 O 4.762613 4.115823 2.970346 2.583466 3.585953 17 S 4.822191 3.859777 2.837385 3.176981 4.351412 18 H 4.879160 4.178124 2.742205 2.146398 3.425783 19 H 4.056522 2.704729 2.155939 3.477105 4.663128 6 7 8 9 10 6 C 0.000000 7 H 4.946793 0.000000 8 H 2.181418 5.526079 0.000000 9 H 3.437190 3.675341 2.479859 0.000000 10 C 4.257185 1.083198 4.604566 2.673940 0.000000 11 C 3.678929 2.797678 5.281444 4.614377 2.892311 12 H 2.133405 4.999939 4.304786 5.004706 4.677669 13 H 1.087656 6.022630 2.475632 4.309708 5.343400 14 H 4.063026 3.827055 5.916751 5.550968 3.948700 15 O 6.332027 2.776875 6.888510 5.005805 2.852129 16 O 4.548289 3.178938 5.767610 4.766536 3.020103 17 S 5.041184 2.677111 5.732662 4.188965 2.370000 18 H 4.575463 2.183442 5.960127 4.888539 2.660995 19 H 4.887321 1.797948 4.765180 2.449264 1.085848 11 12 13 14 15 11 C 0.000000 12 H 2.662884 0.000000 13 H 4.575698 2.485307 0.000000 14 H 1.088125 2.501222 4.790204 0.000000 15 O 3.937438 6.205905 7.368658 4.575183 0.000000 16 O 2.090503 3.919537 5.458457 2.376228 2.589859 17 S 3.026140 4.955092 6.042026 3.647643 1.434686 18 H 1.078300 3.703222 5.527224 1.820319 3.446689 19 H 3.966329 5.611978 5.948826 5.008595 3.009143 16 17 18 19 16 O 0.000000 17 S 1.463432 0.000000 18 H 2.306767 2.920280 0.000000 19 H 3.803221 2.801868 3.703436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753861 -1.072069 -0.458915 2 6 0 1.568444 -1.544508 0.002132 3 6 0 0.554465 -0.652387 0.554133 4 6 0 0.838384 0.777197 0.511712 5 6 0 2.105862 1.230396 -0.041940 6 6 0 3.036535 0.345489 -0.474803 7 1 0 -1.188166 -0.715183 1.869901 8 1 0 3.524908 -1.751914 -0.822620 9 1 0 1.354613 -2.611967 0.013935 10 6 0 -0.640207 -1.164097 1.050429 11 6 0 -0.108355 1.674664 0.895406 12 1 0 2.289243 2.303842 -0.077533 13 1 0 4.002886 0.677006 -0.847976 14 1 0 -0.086177 2.718011 0.587266 15 8 0 -3.213435 -0.565118 -0.023984 16 8 0 -1.427025 1.200350 -0.655832 17 16 0 -1.977427 -0.155310 -0.626202 18 1 0 -0.905346 1.430283 1.579376 19 1 0 -0.883381 -2.215083 0.926492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0482115 0.6963491 0.5967009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7874791827 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.008578 0.006821 0.013656 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679588490698E-03 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0000 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 -0.000943462 -0.001669883 0.000554042 2 6 -0.000595399 0.000965823 -0.002372099 3 6 -0.008999524 -0.008558770 0.011819052 4 6 0.008614186 -0.007769889 0.002215545 5 6 0.001575125 -0.002268282 -0.002567336 6 6 0.000268613 0.000991949 -0.001109000 7 1 -0.001615818 0.002573265 -0.005532971 8 1 0.000386779 0.000546942 -0.000334577 9 1 -0.000378665 -0.000154863 -0.000105230 10 6 0.018418903 0.007711328 -0.010248010 11 6 -0.011765005 0.010552296 -0.006952121 12 1 -0.000749630 0.000364311 0.000557110 13 1 0.000398238 -0.000784570 -0.000357405 14 1 0.002198079 0.000043556 0.005185673 15 8 0.001272349 0.001657745 -0.002766587 16 8 -0.000945028 -0.006995743 0.005383856 17 16 -0.003058775 0.000375739 0.004219046 18 1 -0.004126563 0.000752828 0.000363888 19 1 0.000045598 0.001666218 0.002047121 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418903 RMS 0.005095084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023128268 RMS 0.004239825 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.76D-03 DEPred=-1.43D-02 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 7.1352D-01 1.8495D+00 Trust test= 6.10D-01 RLast= 6.17D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00978 0.01366 0.01573 0.01619 Eigenvalues --- 0.01937 0.02077 0.02094 0.02106 0.02118 Eigenvalues --- 0.02119 0.02132 0.03156 0.04407 0.06531 Eigenvalues --- 0.11721 0.12006 0.15561 0.15650 0.15935 Eigenvalues --- 0.15997 0.15999 0.16008 0.16092 0.21207 Eigenvalues --- 0.21986 0.22619 0.22937 0.24546 0.25054 Eigenvalues --- 0.31708 0.32607 0.32731 0.32932 0.33906 Eigenvalues --- 0.34740 0.34891 0.34936 0.34994 0.35055 Eigenvalues --- 0.37741 0.41075 0.42819 0.43917 0.45723 Eigenvalues --- 0.45939 0.50137 0.63504 0.887401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.45283373D-03 EMin= 5.57021563D-03 Quartic linear search produced a step of -0.17376. Iteration 1 RMS(Cart)= 0.06661508 RMS(Int)= 0.00913052 Iteration 2 RMS(Cart)= 0.01089598 RMS(Int)= 0.00059686 Iteration 3 RMS(Cart)= 0.00025613 RMS(Int)= 0.00054182 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00054182 Iteration 1 RMS(Cart)= 0.00014618 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56403 -0.00154 0.00034 -0.00665 -0.00636 2.55767 R2 2.73170 0.00006 -0.00182 0.00650 0.00440 2.73610 R3 2.06057 0.00008 0.00013 0.00004 0.00017 2.06073 R4 2.75715 -0.00084 -0.00015 0.00359 0.00367 2.76081 R5 2.05740 0.00021 0.00020 0.00023 0.00043 2.05783 R6 2.75545 -0.00359 -0.00371 0.00306 -0.00014 2.75531 R7 2.62896 -0.02313 -0.00444 -0.04907 -0.05363 2.57533 R8 2.75046 0.00209 0.00153 0.00680 0.00837 2.75882 R9 2.56960 0.01803 0.01462 0.01736 0.03232 2.60192 R10 2.56097 0.00138 0.00155 -0.00322 -0.00190 2.55907 R11 2.05901 0.00029 0.00033 0.00015 0.00048 2.05949 R12 2.05537 0.00015 0.00003 0.00024 0.00027 2.05564 R13 2.04695 -0.00199 -0.00202 -0.00196 -0.00398 2.04297 R14 4.47865 -0.00091 0.00000 0.00000 0.00000 4.47865 R15 2.05196 -0.00199 -0.00173 -0.00240 -0.00413 2.04783 R16 2.05626 -0.00123 -0.00061 -0.00197 -0.00257 2.05368 R17 3.95048 -0.00233 0.00000 0.00000 0.00000 3.95048 R18 2.03769 0.00325 0.00104 0.00487 0.00591 2.04360 R19 2.71116 -0.00254 0.00204 -0.00729 -0.00525 2.70591 R20 2.76549 -0.00161 0.00075 -0.01661 -0.01598 2.74951 A1 2.11300 -0.00112 -0.00082 -0.00227 -0.00314 2.10987 A2 2.11068 0.00128 -0.00164 0.00885 0.00713 2.11781 A3 2.05948 -0.00016 0.00246 -0.00645 -0.00407 2.05541 A4 2.12096 -0.00048 -0.00010 -0.00041 -0.00004 2.12093 A5 2.11375 0.00065 -0.00242 0.00776 0.00500 2.11875 A6 2.04756 -0.00011 0.00262 -0.00655 -0.00427 2.04329 A7 2.04110 0.00439 0.00257 0.00744 0.00924 2.05034 A8 2.10234 0.00159 0.00095 0.00222 0.00110 2.10344 A9 2.13911 -0.00610 -0.00351 -0.01285 -0.01746 2.12165 A10 2.07820 -0.00427 -0.00257 -0.01151 -0.01387 2.06433 A11 2.09823 0.00280 0.00837 -0.00014 0.00887 2.10710 A12 2.10382 0.00143 -0.00547 0.00972 0.00330 2.10712 A13 2.11322 0.00154 0.00122 0.00572 0.00709 2.12031 A14 2.05528 -0.00171 0.00224 -0.01324 -0.01107 2.04421 A15 2.11447 0.00015 -0.00351 0.00749 0.00390 2.11838 A16 2.09731 -0.00005 -0.00017 0.00082 0.00048 2.09778 A17 2.06736 -0.00092 0.00202 -0.00900 -0.00689 2.06047 A18 2.11848 0.00097 -0.00185 0.00820 0.00644 2.12492 A19 2.15539 0.00002 0.00076 0.00534 0.00532 2.16072 A20 2.10320 0.00155 0.00116 0.01250 0.01288 2.11608 A21 1.95432 -0.00023 -0.00381 0.00969 0.00507 1.95938 A22 2.13975 -0.00337 -0.01100 0.00165 -0.01035 2.12940 A23 1.65093 0.00522 0.01660 0.01255 0.03076 1.68170 A24 2.14601 0.00442 0.01086 0.00758 0.01884 2.16485 A25 1.59107 0.00558 -0.00216 0.05495 0.05131 1.64238 A26 1.99544 -0.00128 -0.00207 -0.01138 -0.01324 1.98220 A27 1.52381 -0.00761 0.00215 -0.03639 -0.03359 1.49022 A28 2.01795 0.00594 0.00348 0.03381 0.03914 2.05709 A29 2.21071 -0.00100 -0.00989 0.02379 0.01390 2.22461 D1 -0.04755 -0.00048 0.00129 -0.01423 -0.01301 -0.06056 D2 3.14103 -0.00186 -0.00228 -0.03477 -0.03726 3.10377 D3 3.08683 0.00063 0.00281 0.00650 0.00937 3.09620 D4 -0.00778 -0.00075 -0.00076 -0.01404 -0.01488 -0.02265 D5 -0.01542 0.00093 0.00109 0.01524 0.01629 0.00087 D6 3.13530 0.00065 0.00044 0.01241 0.01283 -3.13506 D7 3.13318 -0.00016 -0.00039 -0.00496 -0.00535 3.12783 D8 0.00072 -0.00043 -0.00104 -0.00778 -0.00882 -0.00810 D9 0.06455 -0.00051 -0.00360 0.00092 -0.00247 0.06208 D10 -3.11427 -0.00454 -0.00341 -0.09292 -0.09671 3.07220 D11 -3.12232 0.00084 -0.00023 0.02108 0.02100 -3.10132 D12 -0.01796 -0.00319 -0.00004 -0.07276 -0.07323 -0.09119 D13 -0.02232 0.00136 0.00372 0.01174 0.01516 -0.00716 D14 3.03747 0.00078 0.00926 -0.01472 -0.00556 3.03191 D15 -3.12583 0.00530 0.00343 0.10736 0.11000 -3.01583 D16 -0.06604 0.00472 0.00897 0.08091 0.08928 0.02324 D17 2.58793 0.00716 -0.03421 0.32004 0.28547 2.87340 D18 -0.12776 0.00331 -0.02805 0.23813 0.20952 0.08176 D19 -0.59304 0.00314 -0.03388 0.22124 0.18793 -0.40512 D20 2.97446 -0.00071 -0.02772 0.13934 0.11198 3.08643 D21 -0.03792 -0.00113 -0.00163 -0.01132 -0.01273 -0.05065 D22 3.12520 -0.00052 0.00062 -0.00969 -0.00884 3.11636 D23 -3.09744 -0.00061 -0.00759 0.01569 0.00772 -3.08972 D24 0.06568 -0.00001 -0.00535 0.01732 0.01161 0.07729 D25 -2.78088 -0.00182 0.01734 -0.09029 -0.07357 -2.85445 D26 -1.13451 0.00779 0.02291 -0.01634 0.00594 -1.12857 D27 0.43219 0.00243 0.03890 -0.05108 -0.01249 0.41971 D28 0.27770 -0.00267 0.02305 -0.11815 -0.09560 0.18210 D29 1.92407 0.00693 0.02862 -0.04419 -0.01609 1.90798 D30 -2.79241 0.00157 0.04461 -0.07893 -0.03452 -2.82693 D31 0.05787 0.00000 -0.00082 -0.00186 -0.00267 0.05520 D32 -3.09312 0.00028 -0.00013 0.00095 0.00086 -3.09227 D33 -3.10598 -0.00064 -0.00302 -0.00381 -0.00690 -3.11288 D34 0.02621 -0.00037 -0.00234 -0.00099 -0.00338 0.02284 D35 1.13618 0.00547 0.01677 -0.07770 -0.06180 1.07438 D36 -3.00312 0.00308 0.00685 -0.06912 -0.06131 -3.06444 D37 -1.00813 0.00155 0.00485 -0.08288 -0.07787 -1.08601 D38 1.62415 0.00507 0.01163 0.03640 0.04803 1.67218 Item Value Threshold Converged? Maximum Force 0.023125 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.463360 0.001800 NO RMS Displacement 0.073696 0.001200 NO Predicted change in Energy=-5.019004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865825 -0.954454 -0.346079 2 6 0 1.674067 -1.509636 -0.024618 3 6 0 0.552642 -0.696017 0.438885 4 6 0 0.737401 0.749987 0.467985 5 6 0 2.025231 1.291355 0.044027 6 6 0 3.050096 0.481267 -0.312716 7 1 0 -1.450982 -0.783426 1.240792 8 1 0 3.713631 -1.568494 -0.651618 9 1 0 1.516010 -2.585617 -0.080406 10 6 0 -0.662042 -1.264921 0.679991 11 6 0 -0.313148 1.587548 0.769036 12 1 0 2.134722 2.375656 0.050177 13 1 0 4.025280 0.878415 -0.585831 14 1 0 -0.283638 2.651075 0.547470 15 8 0 -3.172791 -0.818856 -0.670944 16 8 0 -1.471166 1.117758 -0.906820 17 16 0 -1.914348 -0.259275 -1.062795 18 1 0 -1.179825 1.289254 1.342945 19 1 0 -0.805095 -2.336645 0.607404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353460 0.000000 3 C 2.456374 1.460960 0.000000 4 C 2.845699 2.495174 1.458050 0.000000 5 C 2.429493 2.823752 2.504811 1.459906 0.000000 6 C 1.447882 2.437242 2.861498 2.455659 1.354199 7 H 4.602416 3.448851 2.159909 2.781656 4.221495 8 H 1.090493 2.134577 3.455758 3.935328 3.393133 9 H 2.133841 1.088958 2.183650 3.468893 3.912250 10 C 3.687147 2.452297 1.362806 2.462365 3.763035 11 C 4.220323 3.764499 2.464399 1.376878 2.466046 12 H 3.432370 3.913220 3.476959 2.184003 1.089833 13 H 2.182023 3.397934 3.948176 3.455021 2.137157 14 H 4.870050 4.633725 3.451693 2.159393 2.726384 15 O 6.048869 4.938314 3.889173 4.364405 5.655405 16 O 4.839213 4.192132 3.032574 2.627378 3.627539 17 S 4.883341 3.939281 2.920930 3.223922 4.376048 18 H 4.924867 4.224773 2.785690 2.175344 3.458262 19 H 4.036736 2.688799 2.136237 3.453408 4.635787 6 7 8 9 10 6 C 0.000000 7 H 4.926717 0.000000 8 H 2.180975 5.556148 0.000000 9 H 3.437028 3.714364 2.488043 0.000000 10 C 4.220735 1.081093 4.583869 2.658261 0.000000 11 C 3.702087 2.671842 5.309784 4.634941 2.875106 12 H 2.135020 4.924900 4.306018 5.001409 4.633827 13 H 1.087798 6.007306 2.467553 4.307135 5.307277 14 H 4.069615 3.693127 5.934706 5.572783 3.936468 15 O 6.367336 2.573056 6.927131 5.045299 2.885803 16 O 4.604334 2.868300 5.844930 4.829199 2.974863 17 S 5.075109 2.407480 5.792864 4.259615 2.370000 18 H 4.613706 2.092836 6.007572 4.930322 2.689129 19 H 4.863100 1.797453 4.753323 2.433639 1.083663 11 12 13 14 15 11 C 0.000000 12 H 2.670195 0.000000 13 H 4.600054 2.494082 0.000000 14 H 1.086763 2.484275 4.795151 0.000000 15 O 4.005232 6.236555 7.395959 4.676768 0.000000 16 O 2.090503 3.937078 5.511011 2.424097 2.588752 17 S 3.054538 4.957473 6.066385 3.704364 1.431907 18 H 1.081426 3.719912 5.566156 1.813971 3.531542 19 H 3.958210 5.582007 5.923930 5.015263 3.089311 16 17 18 19 16 O 0.000000 17 S 1.454977 0.000000 18 H 2.275024 2.953820 0.000000 19 H 3.830068 2.887122 3.718680 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784729 -1.072164 -0.446239 2 6 0 1.617008 -1.544819 0.048614 3 6 0 0.600887 -0.648883 0.595606 4 6 0 0.855592 0.784621 0.517496 5 6 0 2.105237 1.232964 -0.089710 6 6 0 3.038993 0.351335 -0.519462 7 1 0 -1.290276 -0.586241 1.637136 8 1 0 3.558515 -1.746091 -0.815363 9 1 0 1.402870 -2.612179 0.075393 10 6 0 -0.600125 -1.138194 1.014399 11 6 0 -0.109207 1.692112 0.893550 12 1 0 2.265499 2.308635 -0.160305 13 1 0 3.990579 0.680587 -0.931023 14 1 0 -0.057318 2.739449 0.608162 15 8 0 -3.234694 -0.629014 -0.047508 16 8 0 -1.486071 1.198217 -0.599942 17 16 0 -2.009357 -0.159248 -0.620419 18 1 0 -0.911451 1.471346 1.584308 19 1 0 -0.801266 -2.202995 1.022470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493222 0.6848222 0.5862009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2562137824 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004530 -0.002289 -0.003708 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195509011837E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9999 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 0.000327197 -0.000749440 -0.001076878 2 6 0.001533278 -0.000725177 0.001407252 3 6 0.004001940 0.002787281 -0.002748639 4 6 -0.004934611 0.007581980 0.002650411 5 6 -0.001140958 -0.000769148 0.000353752 6 6 0.000001139 0.000921553 0.000321541 7 1 0.000162183 -0.001253885 0.006298973 8 1 0.000040888 0.000357135 -0.000263024 9 1 0.000179274 -0.000224152 0.000656834 10 6 -0.004065071 -0.003167489 0.000437739 11 6 0.007496699 -0.001264630 -0.005198917 12 1 -0.000178804 0.000233419 0.000047903 13 1 -0.000058628 -0.000218654 -0.000367751 14 1 0.001297313 -0.000981106 0.002464595 15 8 0.001160444 0.001208889 -0.002234148 16 8 0.000209015 -0.003690141 0.002982594 17 16 -0.003306299 -0.000067790 -0.003729004 18 1 -0.000861883 -0.000599375 -0.001078838 19 1 -0.001863117 0.000620730 -0.000924398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007581980 RMS 0.002494180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011540468 RMS 0.002565699 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.63D-03 DEPred=-5.02D-03 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 1.2000D+00 1.5196D+00 Trust test= 5.25D-01 RLast= 5.07D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.01285 0.01383 0.01512 0.01831 Eigenvalues --- 0.02040 0.02086 0.02098 0.02109 0.02119 Eigenvalues --- 0.02128 0.02154 0.03505 0.04242 0.06523 Eigenvalues --- 0.11184 0.11946 0.14086 0.15645 0.15941 Eigenvalues --- 0.15995 0.15997 0.16000 0.16129 0.21273 Eigenvalues --- 0.21983 0.22607 0.23133 0.24452 0.24945 Eigenvalues --- 0.31777 0.32546 0.32765 0.32920 0.34001 Eigenvalues --- 0.34760 0.34890 0.34947 0.34994 0.35064 Eigenvalues --- 0.38194 0.41272 0.43623 0.45645 0.45913 Eigenvalues --- 0.47790 0.49271 0.63710 0.886881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84805288D-03 EMin= 5.16126773D-03 Quartic linear search produced a step of -0.26951. Iteration 1 RMS(Cart)= 0.08307355 RMS(Int)= 0.00997299 Iteration 2 RMS(Cart)= 0.01684316 RMS(Int)= 0.00063867 Iteration 3 RMS(Cart)= 0.00075371 RMS(Int)= 0.00024621 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00024621 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024621 Iteration 1 RMS(Cart)= 0.00006398 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55767 0.00102 0.00171 -0.00359 -0.00194 2.55573 R2 2.73610 0.00098 -0.00118 0.00393 0.00275 2.73885 R3 2.06073 -0.00010 -0.00004 -0.00011 -0.00015 2.06058 R4 2.76081 0.00163 -0.00099 0.00560 0.00454 2.76535 R5 2.05783 0.00016 -0.00012 0.00052 0.00041 2.05824 R6 2.75531 0.00012 0.00004 0.00454 0.00447 2.75978 R7 2.57533 0.00830 0.01445 -0.02440 -0.00990 2.56543 R8 2.75882 -0.00169 -0.00225 0.00351 0.00132 2.76014 R9 2.60192 -0.01100 -0.00871 -0.00121 -0.01005 2.59187 R10 2.55907 0.00001 0.00051 -0.00209 -0.00151 2.55756 R11 2.05949 0.00021 -0.00013 0.00068 0.00055 2.06004 R12 2.05564 -0.00004 -0.00007 0.00004 -0.00003 2.05561 R13 2.04297 0.00259 0.00107 0.00130 0.00237 2.04534 R14 4.47865 0.00332 0.00000 0.00000 0.00000 4.47865 R15 2.04783 -0.00031 0.00111 -0.00395 -0.00283 2.04499 R16 2.05368 -0.00143 0.00069 -0.00617 -0.00547 2.04821 R17 3.95048 0.00142 0.00000 0.00000 0.00000 3.95048 R18 2.04360 0.00028 -0.00159 0.00420 0.00260 2.04620 R19 2.70591 -0.00210 0.00142 -0.00525 -0.00384 2.70207 R20 2.74951 0.00075 0.00431 -0.01340 -0.00905 2.74046 A1 2.10987 0.00005 0.00084 -0.00201 -0.00123 2.10864 A2 2.11781 0.00033 -0.00192 0.00613 0.00426 2.12207 A3 2.05541 -0.00038 0.00110 -0.00425 -0.00311 2.05231 A4 2.12093 -0.00040 0.00001 0.00095 0.00081 2.12173 A5 2.11875 0.00020 -0.00135 0.00269 0.00142 2.12017 A6 2.04329 0.00019 0.00115 -0.00327 -0.00205 2.04125 A7 2.05034 -0.00101 -0.00249 0.00393 0.00176 2.05210 A8 2.10344 0.00298 -0.00030 0.00177 0.00191 2.10535 A9 2.12165 -0.00184 0.00471 -0.01097 -0.00613 2.11552 A10 2.06433 0.00169 0.00374 -0.00846 -0.00503 2.05931 A11 2.10710 -0.00352 -0.00239 0.00629 0.00296 2.11005 A12 2.10712 0.00171 -0.00089 -0.00369 -0.00484 2.10229 A13 2.12031 -0.00036 -0.00191 0.00596 0.00412 2.12443 A14 2.04421 -0.00004 0.00298 -0.00870 -0.00582 2.03839 A15 2.11838 0.00042 -0.00105 0.00310 0.00195 2.12033 A16 2.09778 0.00005 -0.00013 0.00049 0.00042 2.09820 A17 2.06047 -0.00028 0.00186 -0.00569 -0.00388 2.05659 A18 2.12492 0.00022 -0.00174 0.00517 0.00339 2.12831 A19 2.16072 -0.00129 -0.00144 -0.00642 -0.00859 2.15213 A20 2.11608 0.00192 -0.00347 0.00498 0.00077 2.11685 A21 1.95938 -0.00149 -0.00137 -0.01676 -0.01892 1.94046 A22 2.12940 0.00063 0.00279 -0.01109 -0.00801 2.12139 A23 1.68170 -0.00634 -0.00829 0.00099 -0.00780 1.67390 A24 2.16485 -0.00059 -0.00508 0.01851 0.01336 2.17821 A25 1.64238 0.00310 -0.01383 0.05535 0.04202 1.68440 A26 1.98220 0.00010 0.00357 -0.01042 -0.00673 1.97547 A27 1.49022 0.00267 0.00905 -0.03041 -0.02117 1.46904 A28 2.05709 0.01154 -0.01055 0.04401 0.03267 2.08976 A29 2.22461 0.00007 -0.00375 0.00836 0.00461 2.22923 D1 -0.06056 0.00062 0.00351 0.00857 0.01209 -0.04848 D2 3.10377 0.00095 0.01004 -0.01133 -0.00131 3.10246 D3 3.09620 0.00019 -0.00252 0.01966 0.01715 3.11334 D4 -0.02265 0.00052 0.00401 -0.00024 0.00375 -0.01890 D5 0.00087 -0.00051 -0.00439 0.00514 0.00078 0.00166 D6 -3.13506 -0.00006 -0.00346 0.01191 0.00844 -3.12662 D7 3.12783 -0.00009 0.00144 -0.00548 -0.00402 3.12381 D8 -0.00810 0.00035 0.00238 0.00129 0.00364 -0.00446 D9 0.06208 -0.00004 0.00067 -0.01873 -0.01813 0.04394 D10 3.07220 0.00092 0.02606 -0.06398 -0.03796 3.03424 D11 -3.10132 -0.00035 -0.00566 0.00042 -0.00527 -3.10659 D12 -0.09119 0.00060 0.01974 -0.04483 -0.02510 -0.11629 D13 -0.00716 -0.00064 -0.00409 0.01580 0.01180 0.00463 D14 3.03191 -0.00185 0.00150 -0.04905 -0.04763 2.98428 D15 -3.01583 -0.00200 -0.02965 0.06052 0.03110 -2.98473 D16 0.02324 -0.00320 -0.02406 -0.00434 -0.02833 -0.00509 D17 2.87340 -0.00533 -0.07694 -0.02969 -0.10636 2.76704 D18 0.08176 -0.00196 -0.05647 0.03913 -0.01733 0.06443 D19 -0.40512 -0.00425 -0.05065 -0.07563 -0.12628 -0.53139 D20 3.08643 -0.00088 -0.03018 -0.00681 -0.03725 3.04918 D21 -0.05065 0.00076 0.00343 -0.00325 0.00013 -0.05052 D22 3.11636 -0.00020 0.00238 -0.01929 -0.01690 3.09946 D23 -3.08972 0.00228 -0.00208 0.06100 0.05880 -3.03092 D24 0.07729 0.00132 -0.00313 0.04495 0.04178 0.11906 D25 -2.85445 -0.00037 0.01983 -0.03990 -0.01982 -2.87427 D26 -1.12857 -0.00065 -0.00160 0.02472 0.02365 -1.10492 D27 0.41971 -0.00174 0.00337 -0.00965 -0.00630 0.41341 D28 0.18210 -0.00162 0.02577 -0.10660 -0.08070 0.10140 D29 1.90798 -0.00189 0.00434 -0.04199 -0.03723 1.87075 D30 -2.82693 -0.00299 0.00930 -0.07636 -0.06718 -2.89411 D31 0.05520 -0.00021 0.00072 -0.00737 -0.00667 0.04853 D32 -3.09227 -0.00067 -0.00023 -0.01443 -0.01468 -3.10695 D33 -3.11288 0.00078 0.00186 0.00919 0.01104 -3.10185 D34 0.02284 0.00032 0.00091 0.00213 0.00303 0.02586 D35 1.07438 -0.00090 0.01665 -0.10460 -0.08770 0.98668 D36 -3.06444 -0.00070 0.01652 -0.10585 -0.08940 3.12935 D37 -1.08601 -0.00066 0.02099 -0.12078 -0.10000 -1.18601 D38 1.67218 0.00394 -0.01294 0.29238 0.27944 1.95162 Item Value Threshold Converged? Maximum Force 0.011301 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.654189 0.001800 NO RMS Displacement 0.096093 0.001200 NO Predicted change in Energy=-2.100563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829788 -0.956710 -0.378311 2 6 0 1.652906 -1.507405 -0.003127 3 6 0 0.548992 -0.687992 0.498238 4 6 0 0.740729 0.759476 0.528005 5 6 0 2.014590 1.292139 0.051651 6 6 0 3.018973 0.479997 -0.352498 7 1 0 -1.393616 -0.797125 1.416164 8 1 0 3.661512 -1.569388 -0.727391 9 1 0 1.486796 -2.582705 -0.052453 10 6 0 -0.663957 -1.242301 0.752165 11 6 0 -0.304022 1.602691 0.808457 12 1 0 2.121680 2.376968 0.044461 13 1 0 3.980211 0.871631 -0.677935 14 1 0 -0.247643 2.664619 0.598940 15 8 0 -3.120860 -0.874342 -1.017125 16 8 0 -1.448253 1.091443 -0.864732 17 16 0 -1.816325 -0.293282 -1.088571 18 1 0 -1.191349 1.324083 1.362977 19 1 0 -0.828283 -2.306828 0.647969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352435 0.000000 3 C 2.458165 1.463362 0.000000 4 C 2.851468 2.500583 1.460415 0.000000 5 C 2.430378 2.823343 2.503665 1.460605 0.000000 6 C 1.449339 2.436794 2.861600 2.458413 1.353402 7 H 4.591596 3.435140 2.151332 2.786981 4.224073 8 H 1.090411 2.136095 3.459307 3.940888 3.392285 9 H 2.133933 1.089172 2.184645 3.473287 3.912010 10 C 3.683177 2.451245 1.357565 2.455708 3.753495 11 C 4.216600 3.763102 2.463960 1.371558 2.458691 12 H 3.434176 3.912846 3.474657 2.181083 1.090125 13 H 2.180844 3.395810 3.948300 3.458485 2.138408 14 H 4.851765 4.623889 3.447429 2.147436 2.702022 15 O 5.985406 4.921159 3.974780 4.468631 5.675278 16 O 4.767932 4.136854 3.002177 2.615638 3.587662 17 S 4.746681 3.832473 2.875498 3.203146 4.299951 18 H 4.940005 4.239499 2.797322 2.179194 3.463906 19 H 4.032065 2.686876 2.130712 3.446506 4.624942 6 7 8 9 10 6 C 0.000000 7 H 4.922414 0.000000 8 H 2.180224 5.544867 0.000000 9 H 3.437693 3.693496 2.492337 0.000000 10 C 4.213142 1.082349 4.583204 2.658916 0.000000 11 C 3.694666 2.704745 5.305316 4.633113 2.868223 12 H 2.135699 4.930897 4.305875 5.001083 4.621658 13 H 1.087780 6.004001 2.462232 4.305901 5.299263 14 H 4.043339 3.736948 5.913329 5.564800 3.932024 15 O 6.322462 2.985001 6.824047 5.007954 3.049944 16 O 4.537881 2.961784 5.762689 4.772178 2.945478 17 S 4.951755 2.589641 5.636098 4.150375 2.370000 18 H 4.624084 2.131494 6.024291 4.943572 2.690272 19 H 4.854761 1.785757 4.753283 2.434398 1.082163 11 12 13 14 15 11 C 0.000000 12 H 2.658425 0.000000 13 H 4.593306 2.498406 0.000000 14 H 1.083866 2.450282 4.766547 0.000000 15 O 4.171693 6.259570 7.320429 4.836454 0.000000 16 O 2.090503 3.901747 5.436123 2.461439 2.585566 17 S 3.079041 4.891000 5.926675 3.749351 1.429876 18 H 1.082804 3.717958 5.578088 1.808693 3.771071 19 H 3.947777 5.568163 5.914578 5.005480 3.174975 16 17 18 19 16 O 0.000000 17 S 1.450188 0.000000 18 H 2.254508 3.002758 0.000000 19 H 3.771057 2.836576 3.718409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698919 -1.132877 -0.472858 2 6 0 1.559321 -1.552484 0.122395 3 6 0 0.596549 -0.605992 0.686886 4 6 0 0.880975 0.818504 0.536132 5 6 0 2.099979 1.203073 -0.170623 6 6 0 2.979560 0.280760 -0.626006 7 1 0 -1.189622 -0.476380 1.878953 8 1 0 3.428891 -1.838609 -0.870451 9 1 0 1.320592 -2.611472 0.210985 10 6 0 -0.597027 -1.037925 1.168335 11 6 0 -0.055019 1.763016 0.872263 12 1 0 2.272603 2.270716 -0.307415 13 1 0 3.903852 0.563958 -1.124752 14 1 0 0.035825 2.792613 0.546006 15 8 0 -3.263268 -0.650618 -0.261108 16 8 0 -1.466754 1.185147 -0.557168 17 16 0 -1.950311 -0.181874 -0.578862 18 1 0 -0.864978 1.608055 1.573988 19 1 0 -0.841540 -2.091580 1.201535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9780742 0.6959004 0.5989764 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2503093121 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.019385 -0.001572 0.005586 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.267766124659E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9999 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 0.000827196 0.000554408 -0.001004096 2 6 -0.000456851 -0.000143149 0.000569670 3 6 0.010852478 0.006359474 -0.004531986 4 6 -0.001621937 0.002866222 -0.000926047 5 6 -0.000569465 -0.000111648 0.001158808 6 6 0.000124812 -0.000077751 -0.000048519 7 1 -0.002380734 0.001641266 -0.001659842 8 1 0.000001217 0.000075398 0.000176666 9 1 0.000341548 -0.000088374 0.000847329 10 6 -0.009960890 -0.008783927 0.005932042 11 6 0.004245995 0.000519064 -0.000480543 12 1 0.000492466 0.000215880 0.000405902 13 1 -0.000124034 0.000068722 -0.000095764 14 1 0.000116548 0.000659630 0.001035255 15 8 0.003737759 -0.000491374 0.001691158 16 8 0.001672192 -0.000076059 0.001998653 17 16 -0.005884083 -0.001071781 -0.003121408 18 1 0.000183357 -0.001019625 -0.001070649 19 1 -0.001597576 -0.001096374 -0.000876630 ------------------------------------------------------------------- Cartesian Forces: Max 0.010852478 RMS 0.003005663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016384671 RMS 0.002180299 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.23D-04 DEPred=-2.10D-03 R= 3.44D-01 Trust test= 3.44D-01 RLast= 4.05D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01294 0.01447 0.01611 0.01868 Eigenvalues --- 0.02017 0.02085 0.02103 0.02117 0.02119 Eigenvalues --- 0.02128 0.02589 0.04131 0.04696 0.06685 Eigenvalues --- 0.11448 0.11962 0.13799 0.15705 0.15902 Eigenvalues --- 0.15996 0.15999 0.16002 0.16118 0.21327 Eigenvalues --- 0.21988 0.22587 0.23756 0.24335 0.24981 Eigenvalues --- 0.31675 0.32410 0.32615 0.32917 0.33672 Eigenvalues --- 0.34462 0.34869 0.34903 0.34994 0.35008 Eigenvalues --- 0.37783 0.39798 0.41812 0.43915 0.45708 Eigenvalues --- 0.45935 0.49226 0.64970 0.886681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42294922D-03 EMin= 6.03179583D-03 Quartic linear search produced a step of -0.38571. Iteration 1 RMS(Cart)= 0.04322462 RMS(Int)= 0.00160136 Iteration 2 RMS(Cart)= 0.00182494 RMS(Int)= 0.00028572 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00028571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028571 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55573 0.00123 0.00075 0.00346 0.00422 2.55995 R2 2.73885 -0.00014 -0.00106 0.00001 -0.00106 2.73779 R3 2.06058 -0.00010 0.00006 -0.00040 -0.00034 2.06023 R4 2.76535 0.00028 -0.00175 0.00070 -0.00103 2.76433 R5 2.05824 0.00000 -0.00016 0.00020 0.00004 2.05828 R6 2.75978 0.00210 -0.00172 0.00485 0.00318 2.76296 R7 2.56543 0.01638 0.00382 0.03755 0.04136 2.60679 R8 2.76014 -0.00053 -0.00051 -0.00479 -0.00531 2.75483 R9 2.59187 -0.00375 0.00388 -0.02047 -0.01653 2.57533 R10 2.55756 -0.00012 0.00058 0.00063 0.00119 2.55875 R11 2.06004 0.00026 -0.00021 0.00076 0.00054 2.06058 R12 2.05561 -0.00006 0.00001 -0.00012 -0.00011 2.05550 R13 2.04534 0.00126 -0.00092 0.00697 0.00605 2.05140 R14 4.47865 -0.00055 0.00000 0.00000 0.00000 4.47865 R15 2.04499 0.00141 0.00109 0.00222 0.00331 2.04830 R16 2.04821 0.00045 0.00211 -0.00214 -0.00003 2.04818 R17 3.95048 0.00064 0.00000 0.00000 0.00000 3.95048 R18 2.04620 -0.00044 -0.00100 0.00115 0.00015 2.04635 R19 2.70207 -0.00313 0.00148 -0.00394 -0.00246 2.69961 R20 2.74046 0.00218 0.00349 0.00858 0.01206 2.75252 A1 2.10864 0.00017 0.00047 0.00062 0.00102 2.10966 A2 2.12207 -0.00004 -0.00164 0.00208 0.00042 2.12249 A3 2.05231 -0.00011 0.00120 -0.00247 -0.00129 2.05102 A4 2.12173 0.00026 -0.00031 0.00063 0.00033 2.12206 A5 2.12017 -0.00016 -0.00055 0.00020 -0.00033 2.11984 A6 2.04125 -0.00011 0.00079 -0.00082 -0.00002 2.04123 A7 2.05210 -0.00121 -0.00068 -0.00315 -0.00396 2.04814 A8 2.10535 -0.00029 -0.00074 0.00304 0.00219 2.10754 A9 2.11552 0.00155 0.00236 0.00270 0.00506 2.12058 A10 2.05931 0.00077 0.00194 0.00363 0.00558 2.06488 A11 2.11005 -0.00080 -0.00114 -0.00526 -0.00614 2.10391 A12 2.10229 0.00017 0.00187 0.00227 0.00414 2.10643 A13 2.12443 0.00000 -0.00159 -0.00012 -0.00175 2.12268 A14 2.03839 0.00030 0.00224 -0.00077 0.00152 2.03991 A15 2.12033 -0.00030 -0.00075 0.00097 0.00026 2.12058 A16 2.09820 0.00005 -0.00016 0.00031 0.00008 2.09828 A17 2.05659 0.00007 0.00149 -0.00165 -0.00013 2.05647 A18 2.12831 -0.00011 -0.00131 0.00139 0.00011 2.12842 A19 2.15213 0.00044 0.00331 0.00617 0.00803 2.16016 A20 2.11685 0.00168 -0.00030 0.02100 0.01925 2.13610 A21 1.94046 -0.00072 0.00730 0.00122 0.00700 1.94746 A22 2.12139 0.00134 0.00309 0.00981 0.01285 2.13424 A23 1.67390 0.00200 0.00301 -0.00592 -0.00279 1.67111 A24 2.17821 -0.00176 -0.00515 -0.01152 -0.01664 2.16157 A25 1.68440 0.00078 -0.01621 0.03344 0.01695 1.70135 A26 1.97547 0.00032 0.00260 -0.00006 0.00250 1.97796 A27 1.46904 -0.00249 0.00817 -0.01451 -0.00647 1.46258 A28 2.08976 0.00152 -0.01260 0.02731 0.01503 2.10479 A29 2.22923 0.00400 -0.00178 0.00844 0.00666 2.23589 D1 -0.04848 0.00045 -0.00466 0.02736 0.02273 -0.02574 D2 3.10246 0.00047 0.00051 0.02525 0.02580 3.12827 D3 3.11334 0.00012 -0.00661 0.01339 0.00678 3.12013 D4 -0.01890 0.00013 -0.00145 0.01129 0.00986 -0.00905 D5 0.00166 0.00014 -0.00030 -0.00218 -0.00247 -0.00081 D6 -3.12662 -0.00024 -0.00326 -0.00646 -0.00972 -3.13633 D7 3.12381 0.00046 0.00155 0.01130 0.01286 3.13667 D8 -0.00446 0.00009 -0.00140 0.00701 0.00562 0.00115 D9 0.04394 -0.00077 0.00699 -0.02869 -0.02167 0.02227 D10 3.03424 -0.00027 0.01464 -0.00940 0.00527 3.03952 D11 -3.10659 -0.00078 0.00203 -0.02668 -0.02461 -3.13120 D12 -0.11629 -0.00028 0.00968 -0.00738 0.00233 -0.11396 D13 0.00463 0.00047 -0.00455 0.00600 0.00140 0.00604 D14 2.98428 0.00145 0.01837 0.01067 0.02901 3.01329 D15 -2.98473 0.00013 -0.01200 -0.01344 -0.02549 -3.01022 D16 -0.00509 0.00112 0.01093 -0.00877 0.00212 -0.00297 D17 2.76704 0.00258 0.04102 -0.01549 0.02566 2.79271 D18 0.06443 -0.00122 0.00668 -0.09634 -0.08989 -0.02545 D19 -0.53139 0.00285 0.04871 0.00400 0.05294 -0.47845 D20 3.04918 -0.00095 0.01437 -0.07684 -0.06261 2.98657 D21 -0.05052 0.00011 -0.00005 0.01831 0.01832 -0.03220 D22 3.09946 0.00039 0.00652 0.00858 0.01514 3.11460 D23 -3.03092 -0.00077 -0.02268 0.01439 -0.00834 -3.03925 D24 0.11906 -0.00049 -0.01611 0.00466 -0.01152 0.10755 D25 -2.87427 -0.00119 0.00764 -0.02555 -0.01802 -2.89229 D26 -1.10492 0.00135 -0.00912 0.01284 0.00355 -1.10137 D27 0.41341 -0.00042 0.00243 -0.00972 -0.00723 0.40618 D28 0.10140 -0.00013 0.03113 -0.02066 0.01034 0.11174 D29 1.87075 0.00241 0.01436 0.01773 0.03192 1.90266 D30 -2.89411 0.00064 0.02591 -0.00482 0.02114 -2.87298 D31 0.04853 -0.00043 0.00257 -0.02096 -0.01840 0.03013 D32 -3.10695 -0.00004 0.00566 -0.01652 -0.01084 -3.11779 D33 -3.10185 -0.00073 -0.00426 -0.01079 -0.01506 -3.11691 D34 0.02586 -0.00033 -0.00117 -0.00634 -0.00751 0.01835 D35 0.98668 -0.00211 0.03383 0.01078 0.04460 1.03128 D36 3.12935 -0.00018 0.03448 0.02621 0.06064 -3.09320 D37 -1.18601 -0.00010 0.03857 0.02287 0.06152 -1.12449 D38 1.95162 -0.00483 -0.10778 -0.02668 -0.13446 1.81716 Item Value Threshold Converged? Maximum Force 0.016379 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.268390 0.001800 NO RMS Displacement 0.042528 0.001200 NO Predicted change in Energy=-1.066452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846002 -0.949655 -0.372589 2 6 0 1.667179 -1.503383 0.000081 3 6 0 0.551460 -0.684132 0.473196 4 6 0 0.746827 0.764563 0.502217 5 6 0 2.027288 1.298571 0.054536 6 6 0 3.034305 0.486576 -0.345446 7 1 0 -1.433774 -0.790527 1.363992 8 1 0 3.684421 -1.561328 -0.706517 9 1 0 1.511173 -2.580973 -0.028313 10 6 0 -0.678771 -1.250894 0.734343 11 6 0 -0.292949 1.598084 0.787446 12 1 0 2.138565 2.383270 0.061400 13 1 0 3.999163 0.878200 -0.659800 14 1 0 -0.248299 2.664582 0.599499 15 8 0 -3.155811 -0.872376 -0.875099 16 8 0 -1.442823 1.076047 -0.878527 17 16 0 -1.862811 -0.303024 -1.086781 18 1 0 -1.172747 1.296890 1.342307 19 1 0 -0.876528 -2.305519 0.580940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354666 0.000000 3 C 2.459832 1.462818 0.000000 4 C 2.847870 2.498552 1.462096 0.000000 5 C 2.430482 2.825524 2.506881 1.457795 0.000000 6 C 1.448777 2.438926 2.864481 2.455273 1.354032 7 H 4.621419 3.461838 2.178530 2.813535 4.249466 8 H 1.090229 2.138201 3.460728 3.937038 3.391801 9 H 2.135766 1.089195 2.184163 3.472506 3.914601 10 C 3.706760 2.471107 1.379452 2.479572 3.779506 11 C 4.205908 3.752484 2.453627 1.362808 2.451605 12 H 3.434705 3.915614 3.478136 2.179786 1.090413 13 H 2.180212 3.397871 3.951103 3.455559 2.138990 14 H 4.856167 4.626044 3.445206 2.147047 2.709478 15 O 6.023309 4.942200 3.949329 4.450523 5.695766 16 O 4.770059 4.134915 2.983714 2.607306 3.600250 17 S 4.806363 3.883678 2.899566 3.236490 4.358966 18 H 4.913061 4.208120 2.766350 2.161917 3.449432 19 H 4.074900 2.729700 2.163251 3.473741 4.658188 6 7 8 9 10 6 C 0.000000 7 H 4.951454 0.000000 8 H 2.178746 5.574680 0.000000 9 H 3.439530 3.717112 2.494523 0.000000 10 C 4.239302 1.085553 4.605420 2.673314 0.000000 11 C 3.686396 2.709123 5.294647 4.624375 2.875475 12 H 2.136661 4.952912 4.305720 5.004536 4.647298 13 H 1.087722 6.033008 2.460192 4.307523 5.325387 14 H 4.051187 3.731967 5.918638 5.568280 3.941375 15 O 6.359625 2.825888 6.876908 5.041537 2.978138 16 O 4.547124 2.917717 5.768359 4.777317 2.932538 17 S 5.015456 2.535355 5.700852 4.206326 2.370000 18 H 4.604824 2.103786 5.996597 4.911197 2.665490 19 H 4.893731 1.794128 4.797251 2.479552 1.083916 11 12 13 14 15 11 C 0.000000 12 H 2.656298 0.000000 13 H 4.586391 2.499438 0.000000 14 H 1.083852 2.462886 4.776812 0.000000 15 O 4.130764 6.285434 7.369161 4.810211 0.000000 16 O 2.090503 3.926658 5.449973 2.476872 2.594357 17 S 3.097000 4.954342 5.995027 3.775827 1.428573 18 H 1.082881 3.712914 5.561689 1.810234 3.681732 19 H 3.952382 5.598700 5.953811 5.009682 3.060896 16 17 18 19 16 O 0.000000 17 S 1.456570 0.000000 18 H 2.248070 2.989379 0.000000 19 H 3.726355 2.786401 3.693884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723644 -1.127735 -0.464046 2 6 0 1.573484 -1.555739 0.109598 3 6 0 0.591712 -0.616347 0.651357 4 6 0 0.885945 0.810223 0.524664 5 6 0 2.124796 1.204685 -0.134741 6 6 0 3.009802 0.286856 -0.590543 7 1 0 -1.253310 -0.495291 1.803413 8 1 0 3.464671 -1.828000 -0.850188 9 1 0 1.343121 -2.616573 0.198535 10 6 0 -0.625593 -1.062116 1.122893 11 6 0 -0.045910 1.742910 0.869610 12 1 0 2.308454 2.274390 -0.239633 13 1 0 3.945773 0.575221 -1.063769 14 1 0 0.043661 2.784300 0.582870 15 8 0 -3.270997 -0.619005 -0.171247 16 8 0 -1.448261 1.182281 -0.575835 17 16 0 -1.984636 -0.171671 -0.602508 18 1 0 -0.858394 1.556815 1.560892 19 1 0 -0.913017 -2.106769 1.091912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100868 0.6879303 0.5918292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0678632996 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004625 0.000920 0.001646 Ang= -0.57 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) = -0.326485457055E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9999 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 -0.000787490 -0.000154293 0.000394246 2 6 -0.001300117 0.000858837 -0.000189838 3 6 -0.007869668 -0.004645275 0.002256957 4 6 0.003272167 -0.006038256 -0.000480392 5 6 0.001180608 -0.000346983 -0.000994286 6 6 -0.000142826 0.000079860 -0.000014542 7 1 0.001968204 0.000123532 -0.000018226 8 1 -0.000161333 -0.000126971 0.000075300 9 1 0.000187603 0.000059525 0.000434131 10 6 0.006510217 0.003547194 -0.005783128 11 6 -0.004029086 0.005710120 0.001976458 12 1 0.000432605 0.000083482 0.000276925 13 1 -0.000065273 0.000118520 -0.000011758 14 1 0.000079560 0.000413586 0.000469214 15 8 0.001135212 -0.000255025 0.000286623 16 8 -0.001080774 -0.004048873 0.000412546 17 16 -0.000320185 0.004019746 -0.000472582 18 1 -0.001254735 -0.000001145 -0.000790371 19 1 0.002245312 0.000602420 0.002172721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007869668 RMS 0.002427106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011931215 RMS 0.001759105 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.87D-04 DEPred=-1.07D-03 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.0182D+00 7.0108D-01 Trust test= 5.51D-01 RLast= 2.34D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01299 0.01485 0.01672 0.01771 Eigenvalues --- 0.02053 0.02094 0.02116 0.02119 0.02125 Eigenvalues --- 0.02213 0.02580 0.03849 0.04582 0.06275 Eigenvalues --- 0.10173 0.11975 0.14154 0.15674 0.15993 Eigenvalues --- 0.15998 0.16001 0.16123 0.16175 0.21946 Eigenvalues --- 0.21996 0.22820 0.23660 0.24519 0.25631 Eigenvalues --- 0.31804 0.32495 0.32836 0.32938 0.34171 Eigenvalues --- 0.34846 0.34865 0.34961 0.34994 0.35193 Eigenvalues --- 0.37929 0.41335 0.43890 0.45716 0.45935 Eigenvalues --- 0.48955 0.58913 0.66231 0.881621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.78511794D-04 EMin= 6.28458433D-03 Quartic linear search produced a step of -0.31397. Iteration 1 RMS(Cart)= 0.02322741 RMS(Int)= 0.00063765 Iteration 2 RMS(Cart)= 0.00068565 RMS(Int)= 0.00008948 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00008948 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55995 -0.00111 -0.00132 -0.00121 -0.00253 2.55742 R2 2.73779 -0.00019 0.00033 0.00193 0.00228 2.74007 R3 2.06023 -0.00008 0.00011 -0.00043 -0.00032 2.05992 R4 2.76433 -0.00201 0.00032 0.00010 0.00040 2.76473 R5 2.05828 -0.00010 -0.00001 0.00003 0.00001 2.05830 R6 2.76296 -0.00034 -0.00100 0.00425 0.00321 2.76617 R7 2.60679 -0.01193 -0.01299 -0.00014 -0.01312 2.59366 R8 2.75483 0.00147 0.00167 0.00172 0.00339 2.75822 R9 2.57533 0.00788 0.00519 0.00150 0.00666 2.58200 R10 2.55875 -0.00042 -0.00037 -0.00170 -0.00206 2.55669 R11 2.06058 0.00013 -0.00017 0.00085 0.00068 2.06127 R12 2.05550 -0.00001 0.00003 -0.00012 -0.00009 2.05541 R13 2.05140 -0.00133 -0.00190 0.00251 0.00061 2.05201 R14 4.47865 0.00055 0.00000 0.00000 0.00000 4.47865 R15 2.04830 -0.00130 -0.00104 -0.00079 -0.00183 2.04648 R16 2.04818 0.00033 0.00001 -0.00090 -0.00089 2.04729 R17 3.95048 -0.00040 0.00000 0.00000 0.00000 3.95048 R18 2.04635 0.00061 -0.00005 0.00238 0.00234 2.04869 R19 2.69961 -0.00088 0.00077 -0.00471 -0.00394 2.69567 R20 2.75252 -0.00370 -0.00379 -0.00484 -0.00862 2.74389 A1 2.10966 0.00006 -0.00032 -0.00002 -0.00036 2.10931 A2 2.12249 -0.00024 -0.00013 0.00192 0.00180 2.12430 A3 2.05102 0.00018 0.00040 -0.00186 -0.00144 2.04958 A4 2.12206 0.00021 -0.00010 0.00066 0.00050 2.12256 A5 2.11984 -0.00013 0.00010 0.00107 0.00120 2.12104 A6 2.04123 -0.00009 0.00001 -0.00174 -0.00170 2.03953 A7 2.04814 0.00099 0.00124 0.00073 0.00194 2.05008 A8 2.10754 -0.00184 -0.00069 -0.00069 -0.00130 2.10624 A9 2.12058 0.00088 -0.00159 0.00164 0.00008 2.12066 A10 2.06488 -0.00120 -0.00175 -0.00245 -0.00421 2.06067 A11 2.10391 0.00090 0.00193 0.00083 0.00275 2.10667 A12 2.10643 0.00033 -0.00130 0.00294 0.00175 2.10818 A13 2.12268 0.00006 0.00055 0.00169 0.00222 2.12490 A14 2.03991 0.00028 -0.00048 -0.00156 -0.00203 2.03788 A15 2.12058 -0.00034 -0.00008 -0.00014 -0.00021 2.12038 A16 2.09828 -0.00011 -0.00003 0.00029 0.00025 2.09853 A17 2.05647 0.00019 0.00004 -0.00185 -0.00182 2.05465 A18 2.12842 -0.00008 -0.00003 0.00163 0.00159 2.13001 A19 2.16016 -0.00115 -0.00252 -0.00928 -0.01219 2.14797 A20 2.13610 -0.00127 -0.00604 0.00182 -0.00462 2.13149 A21 1.94746 0.00156 -0.00220 -0.00473 -0.00735 1.94011 A22 2.13424 0.00048 -0.00404 0.00615 0.00206 2.13630 A23 1.67111 -0.00054 0.00088 -0.00156 -0.00078 1.67032 A24 2.16157 -0.00008 0.00522 -0.00376 0.00140 2.16297 A25 1.70135 0.00098 -0.00532 0.03431 0.02905 1.73040 A26 1.97796 -0.00032 -0.00078 -0.00304 -0.00368 1.97428 A27 1.46258 -0.00099 0.00203 -0.02905 -0.02698 1.43560 A28 2.10479 -0.00067 -0.00472 0.02955 0.02470 2.12949 A29 2.23589 0.00144 -0.00209 0.01581 0.01372 2.24960 D1 -0.02574 0.00006 -0.00714 0.02182 0.01466 -0.01109 D2 3.12827 0.00021 -0.00810 0.02265 0.01452 -3.14040 D3 3.12013 0.00000 -0.00213 0.01037 0.00823 3.12835 D4 -0.00905 0.00015 -0.00309 0.01120 0.00809 -0.00096 D5 -0.00081 0.00013 0.00078 0.00460 0.00537 0.00456 D6 -3.13633 -0.00005 0.00305 -0.00615 -0.00308 -3.13942 D7 3.13667 0.00019 -0.00404 0.01561 0.01155 -3.13497 D8 0.00115 0.00001 -0.00176 0.00486 0.00309 0.00424 D9 0.02227 -0.00026 0.00680 -0.03124 -0.02446 -0.00219 D10 3.03952 0.00007 -0.00166 -0.01615 -0.01781 3.02170 D11 -3.13120 -0.00040 0.00773 -0.03202 -0.02431 3.12767 D12 -0.11396 -0.00008 -0.00073 -0.01692 -0.01767 -0.13163 D13 0.00604 0.00026 -0.00044 0.01541 0.01499 0.02102 D14 3.01329 0.00043 -0.00911 0.02669 0.01761 3.03089 D15 -3.01022 0.00014 0.00800 0.00037 0.00838 -3.00183 D16 -0.00297 0.00031 -0.00067 0.01165 0.01101 0.00804 D17 2.79271 -0.00094 -0.00806 0.00244 -0.00553 2.78718 D18 -0.02545 0.00224 0.02822 0.05193 0.08012 0.05466 D19 -0.47845 -0.00060 -0.01662 0.01810 0.00152 -0.47694 D20 2.98657 0.00258 0.01966 0.06759 0.08716 3.07373 D21 -0.03220 -0.00007 -0.00575 0.00970 0.00393 -0.02828 D22 3.11460 0.00018 -0.00475 0.01190 0.00712 3.12172 D23 -3.03925 -0.00029 0.00262 -0.00143 0.00123 -3.03803 D24 0.10755 -0.00004 0.00362 0.00077 0.00442 0.11197 D25 -2.89229 -0.00009 0.00566 -0.02882 -0.02314 -2.91543 D26 -1.10137 0.00085 -0.00111 0.01308 0.01204 -1.08933 D27 0.40618 -0.00071 0.00227 -0.02319 -0.02094 0.38524 D28 0.11174 -0.00002 -0.00325 -0.01769 -0.02090 0.09084 D29 1.90266 0.00091 -0.01002 0.02421 0.01428 1.91694 D30 -2.87298 -0.00064 -0.00664 -0.01206 -0.01870 -2.89168 D31 0.03013 -0.00012 0.00578 -0.02031 -0.01452 0.01561 D32 -3.11779 0.00007 0.00340 -0.00912 -0.00571 -3.12350 D33 -3.11691 -0.00039 0.00473 -0.02261 -0.01787 -3.13478 D34 0.01835 -0.00019 0.00236 -0.01142 -0.00905 0.00930 D35 1.03128 -0.00090 -0.01400 -0.02574 -0.03975 0.99154 D36 -3.09320 -0.00033 -0.01904 -0.01261 -0.03144 -3.12464 D37 -1.12449 -0.00081 -0.01932 -0.02064 -0.04016 -1.16465 D38 1.81716 -0.00130 0.04222 -0.01274 0.02948 1.84664 Item Value Threshold Converged? Maximum Force 0.011926 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.099753 0.001800 NO RMS Displacement 0.023126 0.001200 NO Predicted change in Energy=-4.455565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839894 -0.953917 -0.379558 2 6 0 1.664816 -1.505007 0.003835 3 6 0 0.546641 -0.682503 0.466039 4 6 0 0.744960 0.767340 0.502455 5 6 0 2.028641 1.296425 0.052317 6 6 0 3.029082 0.483517 -0.358478 7 1 0 -1.430068 -0.775054 1.345477 8 1 0 3.678173 -1.565938 -0.712653 9 1 0 1.511155 -2.583266 -0.006627 10 6 0 -0.679879 -1.245163 0.716717 11 6 0 -0.292169 1.606119 0.798568 12 1 0 2.146565 2.380657 0.070397 13 1 0 3.993176 0.871725 -0.679187 14 1 0 -0.238111 2.675905 0.636256 15 8 0 -3.141776 -0.901567 -0.927886 16 8 0 -1.463345 1.078602 -0.850758 17 16 0 -1.863012 -0.294260 -1.103416 18 1 0 -1.180203 1.302254 1.341132 19 1 0 -0.852667 -2.310897 0.632256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353329 0.000000 3 C 2.459209 1.463032 0.000000 4 C 2.851214 2.501663 1.463797 0.000000 5 C 2.430780 2.825375 2.506720 1.459586 0.000000 6 C 1.449983 2.438590 2.863904 2.457433 1.352944 7 H 4.608722 3.451253 2.165492 2.796500 4.233906 8 H 1.090061 2.137913 3.460673 3.940102 3.391056 9 H 2.135276 1.089203 2.183254 3.474590 3.914495 10 C 3.698033 2.464410 1.372508 2.475125 3.773218 11 C 4.213263 3.760385 2.460075 1.366335 2.457429 12 H 3.435483 3.915980 3.478396 2.180358 1.090775 13 H 2.180093 3.396562 3.950414 3.458045 2.138894 14 H 4.866374 4.636929 3.453073 2.151035 2.717004 15 O 6.006978 4.933110 3.949106 4.465182 5.703085 16 O 4.782367 4.146174 2.979176 2.608579 3.613441 17 S 4.803795 3.890692 2.901784 3.241502 4.360156 18 H 4.920596 4.214643 2.772551 2.166972 3.457999 19 H 4.062041 2.717001 2.153453 3.470563 4.653068 6 7 8 9 10 6 C 0.000000 7 H 4.936749 0.000000 8 H 2.178766 5.563768 0.000000 9 H 3.439922 3.707912 2.495876 0.000000 10 C 4.230931 1.085875 4.597674 2.667279 0.000000 11 C 3.691843 2.695164 5.301825 4.631551 2.878685 12 H 2.135863 4.937271 4.305183 5.005018 4.642529 13 H 1.087674 6.018532 2.458160 4.306940 5.316691 14 H 4.058400 3.719257 5.928748 5.579615 3.946695 15 O 6.349975 2.848531 6.855612 5.032554 2.980556 16 O 4.558330 2.874125 5.783413 4.792649 2.910443 17 S 5.009238 2.532918 5.698648 4.222262 2.370000 18 H 4.612710 2.092286 6.004030 4.914990 2.670122 19 H 4.884494 1.789103 4.784585 2.463739 1.082949 11 12 13 14 15 11 C 0.000000 12 H 2.660369 0.000000 13 H 4.592088 2.499744 0.000000 14 H 1.083378 2.468612 4.784270 0.000000 15 O 4.170059 6.303658 7.356219 4.865811 0.000000 16 O 2.090503 3.946558 5.463136 2.502756 2.596950 17 S 3.113925 4.960819 5.986187 3.806395 1.426489 18 H 1.084119 3.720901 5.570538 1.808675 3.721967 19 H 3.960408 5.596584 5.944002 5.024529 3.108099 16 17 18 19 16 O 0.000000 17 S 1.452006 0.000000 18 H 2.221390 2.998483 0.000000 19 H 3.749795 2.846081 3.696572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715540 -1.140458 -0.461104 2 6 0 1.572813 -1.556561 0.132641 3 6 0 0.590755 -0.606843 0.656148 4 6 0 0.890156 0.819247 0.517133 5 6 0 2.129063 1.198553 -0.154900 6 6 0 3.002888 0.272657 -0.612726 7 1 0 -1.241335 -0.457143 1.800872 8 1 0 3.454006 -1.846656 -0.840821 9 1 0 1.346435 -2.615130 0.253246 10 6 0 -0.622553 -1.042385 1.127280 11 6 0 -0.034559 1.763310 0.864290 12 1 0 2.321652 2.266659 -0.263751 13 1 0 3.935219 0.550033 -1.099404 14 1 0 0.068161 2.805771 0.587825 15 8 0 -3.265525 -0.651334 -0.193889 16 8 0 -1.462898 1.184219 -0.548050 17 16 0 -1.986844 -0.168860 -0.602623 18 1 0 -0.854302 1.583753 1.550653 19 1 0 -0.877563 -2.093740 1.176284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972645 0.6882217 0.5913481 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 336.9873931114 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004045 -0.000797 0.000161 Ang= 0.47 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) = -0.367608892657E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9999 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 0.000233840 0.000741827 0.000254255 2 6 -0.001396506 0.000437876 -0.000189178 3 6 -0.002239550 -0.000403969 0.000549509 4 6 0.000854845 -0.003369884 -0.000901815 5 6 -0.000638292 0.000524068 0.000010803 6 6 0.000347340 -0.000957361 0.000082119 7 1 0.000315958 0.000225983 -0.000827725 8 1 -0.000144258 -0.000223488 0.000041351 9 1 0.000169807 -0.000006412 0.000064249 10 6 0.003179849 0.000453404 0.001590942 11 6 -0.000322943 0.002021322 0.002302527 12 1 0.000282668 -0.000045591 -0.000060953 13 1 -0.000115020 0.000227800 -0.000061959 14 1 0.000122476 0.000109816 -0.000307347 15 8 0.000083317 -0.000418961 0.000401795 16 8 -0.000918042 -0.001053405 -0.000864301 17 16 0.000253488 0.001170363 -0.000353170 18 1 -0.000326729 -0.000040922 -0.000580836 19 1 0.000257752 0.000607534 -0.001150268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369884 RMS 0.000967166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962962 RMS 0.000623281 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.11D-04 DEPred=-4.46D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.0182D+00 5.0425D-01 Trust test= 9.23D-01 RLast= 1.68D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01251 0.01504 0.01738 0.01840 Eigenvalues --- 0.02093 0.02105 0.02117 0.02118 0.02125 Eigenvalues --- 0.02474 0.03270 0.03930 0.04803 0.05273 Eigenvalues --- 0.10169 0.11954 0.14092 0.15663 0.15990 Eigenvalues --- 0.16000 0.16001 0.16110 0.16172 0.21702 Eigenvalues --- 0.21999 0.22659 0.23707 0.24532 0.25466 Eigenvalues --- 0.31812 0.32529 0.32822 0.32904 0.34643 Eigenvalues --- 0.34847 0.34869 0.34958 0.34995 0.35157 Eigenvalues --- 0.37836 0.41335 0.43914 0.45744 0.45931 Eigenvalues --- 0.48979 0.57956 0.66485 0.882861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.84198906D-04 EMin= 6.02973403D-03 Quartic linear search produced a step of -0.06807. Iteration 1 RMS(Cart)= 0.01110680 RMS(Int)= 0.00012108 Iteration 2 RMS(Cart)= 0.00011702 RMS(Int)= 0.00003197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003197 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55742 -0.00005 0.00017 -0.00066 -0.00049 2.55693 R2 2.74007 -0.00059 -0.00016 -0.00054 -0.00069 2.73938 R3 2.05992 0.00000 0.00002 -0.00015 -0.00013 2.05979 R4 2.76473 -0.00113 -0.00003 -0.00213 -0.00216 2.76257 R5 2.05830 -0.00002 0.00000 -0.00007 -0.00007 2.05822 R6 2.76617 -0.00126 -0.00022 0.00028 0.00006 2.76623 R7 2.59366 -0.00396 0.00089 -0.00996 -0.00907 2.58460 R8 2.75822 0.00004 -0.00023 0.00076 0.00053 2.75875 R9 2.58200 0.00210 -0.00045 0.00737 0.00692 2.58891 R10 2.55669 0.00026 0.00014 -0.00010 0.00003 2.55673 R11 2.06127 -0.00002 -0.00005 0.00017 0.00012 2.06139 R12 2.05541 0.00000 0.00001 -0.00006 -0.00005 2.05535 R13 2.05201 -0.00060 -0.00004 -0.00072 -0.00076 2.05125 R14 4.47865 -0.00007 0.00000 0.00000 0.00000 4.47865 R15 2.04648 -0.00055 0.00012 -0.00158 -0.00146 2.04502 R16 2.04729 0.00016 0.00006 0.00021 0.00027 2.04756 R17 3.95048 0.00110 0.00000 0.00000 0.00000 3.95048 R18 2.04869 -0.00001 -0.00016 0.00075 0.00059 2.04928 R19 2.69567 0.00015 0.00027 -0.00119 -0.00092 2.69475 R20 2.74389 -0.00082 0.00059 -0.00260 -0.00201 2.74188 A1 2.10931 -0.00006 0.00002 -0.00011 -0.00008 2.10923 A2 2.12430 -0.00025 -0.00012 -0.00086 -0.00099 2.12331 A3 2.04958 0.00031 0.00010 0.00097 0.00106 2.05065 A4 2.12256 0.00010 -0.00003 0.00060 0.00057 2.12312 A5 2.12104 -0.00019 -0.00008 -0.00064 -0.00074 2.12030 A6 2.03953 0.00009 0.00012 -0.00005 0.00006 2.03958 A7 2.05008 0.00030 -0.00013 0.00049 0.00036 2.05044 A8 2.10624 -0.00070 0.00009 -0.00386 -0.00378 2.10246 A9 2.12066 0.00038 -0.00001 0.00308 0.00307 2.12373 A10 2.06067 0.00000 0.00029 -0.00106 -0.00077 2.05991 A11 2.10667 0.00043 -0.00019 0.00266 0.00247 2.10913 A12 2.10818 -0.00043 -0.00012 -0.00172 -0.00184 2.10633 A13 2.12490 -0.00016 -0.00015 0.00036 0.00020 2.12510 A14 2.03788 0.00038 0.00014 0.00113 0.00126 2.03915 A15 2.12038 -0.00022 0.00001 -0.00150 -0.00149 2.11889 A16 2.09853 -0.00018 -0.00002 -0.00027 -0.00028 2.09825 A17 2.05465 0.00034 0.00012 0.00091 0.00103 2.05568 A18 2.13001 -0.00015 -0.00011 -0.00064 -0.00075 2.12926 A19 2.14797 0.00011 0.00083 0.00220 0.00287 2.15083 A20 2.13149 -0.00036 0.00031 0.00217 0.00232 2.13381 A21 1.94011 0.00064 0.00050 0.00719 0.00752 1.94763 A22 2.13630 0.00007 -0.00014 0.00216 0.00201 2.13832 A23 1.67032 -0.00013 0.00005 -0.00361 -0.00356 1.66676 A24 2.16297 -0.00008 -0.00010 -0.00105 -0.00118 2.16179 A25 1.73040 0.00007 -0.00198 0.00790 0.00593 1.73633 A26 1.97428 0.00008 0.00025 0.00027 0.00051 1.97479 A27 1.43560 -0.00042 0.00184 -0.01379 -0.01196 1.42363 A28 2.12949 -0.00077 -0.00168 0.00534 0.00365 2.13314 A29 2.24960 0.00072 -0.00093 0.00744 0.00651 2.25611 D1 -0.01109 -0.00016 -0.00100 -0.00072 -0.00172 -0.01280 D2 -3.14040 0.00003 -0.00099 0.00799 0.00700 -3.13340 D3 3.12835 -0.00010 -0.00056 -0.00169 -0.00225 3.12610 D4 -0.00096 0.00009 -0.00055 0.00702 0.00647 0.00551 D5 0.00456 0.00000 -0.00037 0.00105 0.00068 0.00524 D6 -3.13942 0.00009 0.00021 0.00228 0.00249 -3.13692 D7 -3.13497 -0.00005 -0.00079 0.00198 0.00120 -3.13377 D8 0.00424 0.00004 -0.00021 0.00321 0.00301 0.00725 D9 -0.00219 0.00021 0.00166 0.00051 0.00217 -0.00002 D10 3.02170 0.00007 0.00121 -0.00204 -0.00082 3.02088 D11 3.12767 0.00002 0.00165 -0.00782 -0.00617 3.12150 D12 -0.13163 -0.00011 0.00120 -0.01036 -0.00916 -0.14078 D13 0.02102 -0.00011 -0.00102 -0.00059 -0.00161 0.01941 D14 3.03089 -0.00015 -0.00120 -0.00179 -0.00299 3.02790 D15 -3.00183 0.00010 -0.00057 0.00247 0.00191 -2.99993 D16 0.00804 0.00006 -0.00075 0.00127 0.00053 0.00857 D17 2.78718 0.00054 0.00038 0.01132 0.01172 2.79890 D18 0.05466 -0.00079 -0.00545 -0.02590 -0.03138 0.02328 D19 -0.47694 0.00039 -0.00010 0.00847 0.00839 -0.46855 D20 3.07373 -0.00094 -0.00593 -0.02875 -0.03471 3.03903 D21 -0.02828 -0.00003 -0.00027 0.00096 0.00069 -0.02758 D22 3.12172 0.00003 -0.00048 0.00347 0.00299 3.12471 D23 -3.03803 -0.00005 -0.00008 0.00181 0.00173 -3.03630 D24 0.11197 0.00001 -0.00030 0.00432 0.00402 0.11599 D25 -2.91543 0.00019 0.00157 -0.00458 -0.00300 -2.91843 D26 -1.08933 0.00021 -0.00082 0.00314 0.00232 -1.08701 D27 0.38524 -0.00038 0.00143 -0.01593 -0.01450 0.37074 D28 0.09084 0.00018 0.00142 -0.00575 -0.00432 0.08652 D29 1.91694 0.00020 -0.00097 0.00197 0.00100 1.91794 D30 -2.89168 -0.00039 0.00127 -0.01710 -0.01582 -2.90750 D31 0.01561 0.00009 0.00099 -0.00116 -0.00017 0.01543 D32 -3.12350 -0.00001 0.00039 -0.00245 -0.00206 -3.12556 D33 -3.13478 0.00003 0.00122 -0.00377 -0.00256 -3.13734 D34 0.00930 -0.00007 0.00062 -0.00506 -0.00444 0.00485 D35 0.99154 -0.00047 0.00271 -0.01962 -0.01688 0.97465 D36 -3.12464 -0.00041 0.00214 -0.01650 -0.01437 -3.13901 D37 -1.16465 -0.00039 0.00273 -0.01850 -0.01579 -1.18043 D38 1.84664 -0.00105 -0.00201 -0.00767 -0.00967 1.83697 Item Value Threshold Converged? Maximum Force 0.003968 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.050012 0.001800 NO RMS Displacement 0.011122 0.001200 NO Predicted change in Energy=-9.500747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834117 -0.955492 -0.381452 2 6 0 1.659096 -1.504068 0.004803 3 6 0 0.544715 -0.680708 0.471011 4 6 0 0.744413 0.769007 0.506231 5 6 0 2.027998 1.295803 0.052247 6 6 0 3.025953 0.481235 -0.361361 7 1 0 -1.431582 -0.774352 1.343740 8 1 0 3.669975 -1.570131 -0.715590 9 1 0 1.506274 -2.582452 0.000978 10 6 0 -0.676238 -1.243896 0.721459 11 6 0 -0.292305 1.613839 0.803487 12 1 0 2.150017 2.379627 0.071431 13 1 0 3.988825 0.868719 -0.686488 14 1 0 -0.235948 2.683937 0.643064 15 8 0 -3.115311 -0.926485 -0.922466 16 8 0 -1.464273 1.079900 -0.843207 17 16 0 -1.850351 -0.294007 -1.105032 18 1 0 -1.186179 1.309203 1.336575 19 1 0 -0.857326 -2.304707 0.607455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353072 0.000000 3 C 2.458365 1.461888 0.000000 4 C 2.851095 2.500989 1.463828 0.000000 5 C 2.430278 2.824468 2.506409 1.459865 0.000000 6 C 1.449617 2.437991 2.863476 2.457835 1.352962 7 H 4.604921 3.446380 2.162447 2.796129 4.233461 8 H 1.089994 2.137046 3.459241 3.939966 3.391053 9 H 2.134577 1.089165 2.182237 3.473902 3.913526 10 C 3.690824 2.456638 1.367710 2.473126 3.769722 11 C 4.216641 3.763935 2.464972 1.369995 2.459535 12 H 3.434548 3.915167 3.478837 2.181484 1.090840 13 H 2.180400 3.396415 3.949990 3.458140 2.138452 14 H 4.870357 4.640900 3.458305 2.155641 2.720557 15 O 5.974047 4.897796 3.924026 4.451218 5.687025 16 O 4.778305 4.141431 2.977069 2.606901 3.611704 17 S 4.785956 3.874559 2.893059 3.234033 4.348377 18 H 4.923742 4.217073 2.775777 2.169900 3.461302 19 H 4.052785 2.708614 2.149816 3.467496 4.647259 6 7 8 9 10 6 C 0.000000 7 H 4.934925 0.000000 8 H 2.179069 5.558777 0.000000 9 H 3.439025 3.701788 2.493967 0.000000 10 C 4.225493 1.085473 4.589238 2.659733 0.000000 11 C 3.694658 2.700607 5.305179 4.635489 2.884576 12 H 2.135057 4.939050 4.304679 5.004158 4.641139 13 H 1.087647 6.016837 2.459776 4.306536 5.311146 14 H 4.062113 3.725621 5.932897 5.584126 3.953210 15 O 6.325475 2.827327 6.818885 4.995400 2.958432 16 O 4.555514 2.867413 5.779226 4.790576 2.910190 17 S 4.993234 2.530333 5.679275 4.210364 2.370000 18 H 4.616337 2.097969 6.007010 4.917123 2.675205 19 H 4.876466 1.792728 4.773521 2.455923 1.082178 11 12 13 14 15 11 C 0.000000 12 H 2.662194 0.000000 13 H 4.593834 2.497700 0.000000 14 H 1.083523 2.472286 4.786589 0.000000 15 O 4.171513 6.296181 7.331248 4.876142 0.000000 16 O 2.090503 3.948284 5.459436 2.508130 2.599574 17 S 3.116060 4.953315 5.968508 3.811861 1.426002 18 H 1.084433 3.725131 5.573821 1.809362 3.717946 19 H 3.963921 5.592353 5.935495 5.027320 3.055921 16 17 18 19 16 O 0.000000 17 S 1.450941 0.000000 18 H 2.209382 2.995472 0.000000 19 H 3.732073 2.821635 3.701365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703598 -1.148289 -0.457353 2 6 0 1.560143 -1.556811 0.139660 3 6 0 0.584354 -0.602006 0.662442 4 6 0 0.888385 0.822512 0.517166 5 6 0 2.127823 1.193863 -0.158924 6 6 0 2.996795 0.262575 -0.615102 7 1 0 -1.248765 -0.445648 1.798842 8 1 0 3.437929 -1.860070 -0.834465 9 1 0 1.332959 -2.613972 0.270344 10 6 0 -0.624861 -1.034016 1.133396 11 6 0 -0.033340 1.776063 0.860748 12 1 0 2.327170 2.260472 -0.270895 13 1 0 3.928213 0.534977 -1.106257 14 1 0 0.074578 2.817577 0.582135 15 8 0 -3.245239 -0.669322 -0.190591 16 8 0 -1.462959 1.189219 -0.547089 17 16 0 -1.978019 -0.165862 -0.607918 18 1 0 -0.861130 1.599727 1.538733 19 1 0 -0.894444 -2.081801 1.157490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9873702 0.6928198 0.5942965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2112008270 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001959 0.000344 0.000460 Ang= 0.23 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) = -0.373484230323E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 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 0.000494774 0.000497691 0.000068499 2 6 -0.000014706 -0.000170492 0.000011924 3 6 0.000997562 0.001825189 -0.000051749 4 6 -0.001747880 0.000211806 0.000344166 5 6 -0.000768918 0.000533571 0.000487284 6 6 0.000259643 -0.000656912 -0.000151892 7 1 0.000285613 -0.000081778 -0.000098491 8 1 -0.000037817 -0.000160130 -0.000007822 9 1 0.000081371 -0.000114448 -0.000197143 10 6 -0.001424029 -0.000509600 0.000668441 11 6 0.002568194 -0.001210087 0.001255772 12 1 0.000084805 -0.000071121 -0.000084095 13 1 -0.000047087 0.000151584 -0.000006204 14 1 0.000349215 -0.000329669 -0.000336334 15 8 -0.000441619 -0.000232139 0.000042975 16 8 -0.001232816 -0.000680237 -0.001562451 17 16 -0.000006895 0.001105620 -0.000566887 18 1 0.000192600 0.000111728 -0.000140729 19 1 0.000407990 -0.000220575 0.000324736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568194 RMS 0.000716486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626410 RMS 0.000471949 Search for a local minimum. Step number 12 out of a maximum of 97 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 8 9 10 11 12 DE= -5.88D-05 DEPred=-9.50D-05 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 2.0182D+00 2.0241D-01 Trust test= 6.18D-01 RLast= 6.75D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00602 0.01363 0.01500 0.01769 0.01830 Eigenvalues --- 0.02090 0.02104 0.02115 0.02119 0.02126 Eigenvalues --- 0.02478 0.03790 0.03884 0.04397 0.05160 Eigenvalues --- 0.10309 0.11943 0.14241 0.15554 0.15994 Eigenvalues --- 0.16000 0.16004 0.16160 0.16218 0.21576 Eigenvalues --- 0.21999 0.22583 0.23759 0.24586 0.26163 Eigenvalues --- 0.31805 0.32540 0.32813 0.32868 0.34708 Eigenvalues --- 0.34857 0.34915 0.34994 0.35032 0.35343 Eigenvalues --- 0.38100 0.41321 0.43906 0.45815 0.45899 Eigenvalues --- 0.48761 0.65201 0.68260 0.884841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.35878061D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72531 0.27469 Iteration 1 RMS(Cart)= 0.00671181 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55693 0.00029 0.00013 0.00038 0.00051 2.55745 R2 2.73938 -0.00036 0.00019 -0.00086 -0.00067 2.73871 R3 2.05979 0.00006 0.00003 0.00011 0.00015 2.05994 R4 2.76257 0.00054 0.00059 0.00005 0.00065 2.76321 R5 2.05822 0.00010 0.00002 0.00018 0.00020 2.05842 R6 2.76623 -0.00116 -0.00002 -0.00243 -0.00245 2.76378 R7 2.58460 0.00130 0.00249 -0.00037 0.00212 2.58672 R8 2.75875 -0.00030 -0.00014 -0.00019 -0.00033 2.75842 R9 2.58891 -0.00263 -0.00190 -0.00157 -0.00347 2.58545 R10 2.55673 0.00037 -0.00001 0.00074 0.00073 2.55746 R11 2.06139 -0.00006 -0.00003 -0.00012 -0.00016 2.06123 R12 2.05535 0.00001 0.00001 0.00002 0.00003 2.05539 R13 2.05125 -0.00029 0.00021 -0.00099 -0.00078 2.05047 R14 4.47865 0.00110 0.00000 0.00000 0.00000 4.47865 R15 2.04502 0.00011 0.00040 -0.00021 0.00019 2.04521 R16 2.04756 -0.00026 -0.00008 -0.00014 -0.00021 2.04735 R17 3.95048 0.00168 0.00000 0.00000 0.00000 3.95048 R18 2.04928 -0.00026 -0.00016 -0.00037 -0.00053 2.04875 R19 2.69475 0.00050 0.00025 0.00053 0.00079 2.69554 R20 2.74188 -0.00049 0.00055 -0.00060 -0.00004 2.74184 A1 2.10923 -0.00018 0.00002 -0.00033 -0.00031 2.10892 A2 2.12331 -0.00007 0.00027 -0.00118 -0.00091 2.12240 A3 2.05065 0.00025 -0.00029 0.00151 0.00122 2.05186 A4 2.12312 0.00004 -0.00016 0.00032 0.00016 2.12329 A5 2.12030 -0.00018 0.00020 -0.00127 -0.00106 2.11923 A6 2.03958 0.00014 -0.00002 0.00091 0.00090 2.04048 A7 2.05044 -0.00010 -0.00010 -0.00015 -0.00026 2.05019 A8 2.10246 -0.00002 0.00104 -0.00074 0.00029 2.10276 A9 2.12373 0.00013 -0.00084 0.00087 0.00003 2.12376 A10 2.05991 0.00028 0.00021 0.00051 0.00072 2.06062 A11 2.10913 0.00058 -0.00068 0.00243 0.00175 2.11088 A12 2.10633 -0.00085 0.00051 -0.00265 -0.00215 2.10419 A13 2.12510 0.00006 -0.00006 -0.00007 -0.00012 2.12498 A14 2.03915 0.00009 -0.00035 0.00131 0.00096 2.04011 A15 2.11889 -0.00015 0.00041 -0.00125 -0.00084 2.11805 A16 2.09825 -0.00010 0.00008 -0.00030 -0.00023 2.09802 A17 2.05568 0.00021 -0.00028 0.00143 0.00115 2.05682 A18 2.12926 -0.00011 0.00020 -0.00113 -0.00092 2.12834 A19 2.15083 0.00003 -0.00079 -0.00013 -0.00088 2.14995 A20 2.13381 -0.00044 -0.00064 -0.00266 -0.00326 2.13055 A21 1.94763 0.00024 -0.00206 0.00224 0.00021 1.94785 A22 2.13832 -0.00064 -0.00055 -0.00324 -0.00379 2.13453 A23 1.66676 0.00067 0.00098 0.00172 0.00269 1.66945 A24 2.16179 0.00040 0.00032 0.00212 0.00246 2.16424 A25 1.73633 -0.00017 -0.00163 -0.00210 -0.00373 1.73260 A26 1.97479 0.00024 -0.00014 0.00157 0.00143 1.97622 A27 1.42363 -0.00039 0.00329 -0.00252 0.00076 1.42440 A28 2.13314 -0.00049 -0.00100 -0.00074 -0.00174 2.13139 A29 2.25611 0.00005 -0.00179 0.00124 -0.00055 2.25556 D1 -0.01280 -0.00005 0.00047 -0.00399 -0.00352 -0.01632 D2 -3.13340 -0.00011 -0.00192 -0.00136 -0.00328 -3.13668 D3 3.12610 0.00002 0.00062 -0.00158 -0.00096 3.12514 D4 0.00551 -0.00004 -0.00178 0.00105 -0.00072 0.00478 D5 0.00524 0.00006 -0.00019 0.00109 0.00090 0.00615 D6 -3.13692 0.00005 -0.00068 0.00269 0.00200 -3.13492 D7 -3.13377 -0.00001 -0.00033 -0.00122 -0.00155 -3.13532 D8 0.00725 -0.00002 -0.00083 0.00038 -0.00045 0.00680 D9 -0.00002 -0.00001 -0.00060 0.00444 0.00384 0.00382 D10 3.02088 0.00001 0.00023 0.00428 0.00451 3.02539 D11 3.12150 0.00005 0.00169 0.00190 0.00359 3.12509 D12 -0.14078 0.00007 0.00252 0.00174 0.00426 -0.13652 D13 0.01941 0.00006 0.00044 -0.00208 -0.00164 0.01777 D14 3.02790 0.00006 0.00082 0.00010 0.00092 3.02882 D15 -2.99993 0.00005 -0.00052 -0.00181 -0.00233 -3.00226 D16 0.00857 0.00005 -0.00015 0.00037 0.00023 0.00880 D17 2.79890 -0.00009 -0.00322 -0.00068 -0.00391 2.79499 D18 0.02328 0.00042 0.00862 0.00078 0.00941 0.03269 D19 -0.46855 -0.00009 -0.00231 -0.00092 -0.00323 -0.47178 D20 3.03903 0.00043 0.00953 0.00054 0.01008 3.04911 D21 -0.02758 -0.00005 -0.00019 -0.00063 -0.00082 -0.02841 D22 3.12471 -0.00002 -0.00082 0.00022 -0.00060 3.12410 D23 -3.03630 -0.00016 -0.00048 -0.00321 -0.00368 -3.03998 D24 0.11599 -0.00013 -0.00111 -0.00236 -0.00346 0.11253 D25 -2.91843 0.00006 0.00082 0.00402 0.00484 -2.91359 D26 -1.08701 0.00014 -0.00064 0.00177 0.00113 -1.08588 D27 0.37074 0.00012 0.00398 -0.00008 0.00390 0.37464 D28 0.08652 0.00014 0.00119 0.00651 0.00769 0.09421 D29 1.91794 0.00022 -0.00027 0.00426 0.00398 1.92192 D30 -2.90750 0.00021 0.00435 0.00241 0.00675 -2.90075 D31 0.01543 -0.00001 0.00005 0.00122 0.00127 0.01671 D32 -3.12556 0.00000 0.00057 -0.00044 0.00012 -3.12543 D33 -3.13734 -0.00004 0.00070 0.00035 0.00105 -3.13629 D34 0.00485 -0.00003 0.00122 -0.00132 -0.00010 0.00476 D35 0.97465 0.00039 0.00464 -0.00016 0.00447 0.97912 D36 -3.13901 -0.00014 0.00395 -0.00356 0.00039 -3.13862 D37 -1.18043 0.00007 0.00434 -0.00207 0.00227 -1.17816 D38 1.83697 0.00003 0.00266 -0.00790 -0.00524 1.83172 Item Value Threshold Converged? Maximum Force 0.002622 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.024953 0.001800 NO RMS Displacement 0.006708 0.001200 NO Predicted change in Energy=-2.312928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837784 -0.954606 -0.378084 2 6 0 1.660838 -1.503932 0.002146 3 6 0 0.544772 -0.681511 0.467052 4 6 0 0.743334 0.767035 0.502936 5 6 0 2.027544 1.295513 0.053256 6 6 0 3.028347 0.481911 -0.356616 7 1 0 -1.431207 -0.778069 1.340592 8 1 0 3.674370 -1.569501 -0.710175 9 1 0 1.508627 -2.582485 -0.005910 10 6 0 -0.677008 -1.246079 0.716485 11 6 0 -0.291256 1.611824 0.799268 12 1 0 2.148904 2.379330 0.072237 13 1 0 3.991540 0.871517 -0.678297 14 1 0 -0.231490 2.680785 0.633343 15 8 0 -3.127883 -0.918553 -0.909262 16 8 0 -1.467949 1.081038 -0.845074 17 16 0 -1.860968 -0.291914 -1.101400 18 1 0 -1.184892 1.311512 1.334631 19 1 0 -0.851536 -2.308847 0.609759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353342 0.000000 3 C 2.459012 1.462230 0.000000 4 C 2.850783 2.499978 1.462531 0.000000 5 C 2.430139 2.823822 2.505685 1.459691 0.000000 6 C 1.449260 2.437696 2.863585 2.457928 1.353348 7 H 4.605356 3.446601 2.162612 2.796004 4.233194 8 H 1.090072 2.136823 3.459591 3.939798 3.391632 9 H 2.134282 1.089270 2.183211 3.473309 3.913009 10 C 3.692804 2.458107 1.368832 2.472974 3.770167 11 C 4.214690 3.762181 2.463472 1.368159 2.456302 12 H 3.434017 3.914440 3.478198 2.181886 1.090756 13 H 2.180827 3.396753 3.950180 3.457900 2.138275 14 H 4.864103 4.635857 3.454746 2.151681 2.712695 15 O 5.989377 4.909703 3.929227 4.452171 5.692711 16 O 4.785526 4.145981 2.979816 2.608735 3.615449 17 S 4.800064 3.884574 2.898175 3.236920 4.355879 18 H 4.924490 4.219054 2.777871 2.169384 3.458601 19 H 4.052269 2.707232 2.149015 3.466420 4.646526 6 7 8 9 10 6 C 0.000000 7 H 4.935148 0.000000 8 H 2.179596 5.558681 0.000000 9 H 3.438468 3.702920 2.492502 0.000000 10 C 4.226955 1.085062 4.590692 2.661736 0.000000 11 C 3.692227 2.702611 5.303342 4.634665 2.885007 12 H 2.134838 4.939139 4.304937 5.003566 4.641597 13 H 1.087663 6.016912 2.461743 4.306633 5.312718 14 H 4.054825 3.728698 5.926695 5.580203 3.952930 15 O 6.337656 2.821398 6.836228 5.008188 2.959242 16 O 4.562261 2.869627 5.786795 4.794330 2.911963 17 S 5.005888 2.526730 5.694318 4.219122 2.370000 18 H 4.615185 2.104056 6.007819 4.920905 2.679798 19 H 4.876034 1.792601 4.772074 2.454445 1.082278 11 12 13 14 15 11 C 0.000000 12 H 2.659328 0.000000 13 H 4.590598 2.496419 0.000000 14 H 1.083412 2.464141 4.777848 0.000000 15 O 4.167533 6.299512 7.344649 4.870724 0.000000 16 O 2.090503 3.950779 5.466053 2.504743 2.599589 17 S 3.114603 4.959037 5.982009 3.808080 1.426417 18 H 1.084152 3.721300 5.571437 1.809886 3.712608 19 H 3.965033 5.592010 5.935418 5.028065 3.069543 16 17 18 19 16 O 0.000000 17 S 1.450918 0.000000 18 H 2.210058 2.993710 0.000000 19 H 3.740029 2.831084 3.707231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712288 -1.143143 -0.457216 2 6 0 1.566103 -1.556346 0.131902 3 6 0 0.586595 -0.605529 0.655951 4 6 0 0.887606 0.818874 0.516431 5 6 0 2.128430 1.196172 -0.153419 6 6 0 3.002528 0.268660 -0.608638 7 1 0 -1.247483 -0.458275 1.792333 8 1 0 3.448946 -1.852789 -0.834036 9 1 0 1.340312 -2.614851 0.254766 10 6 0 -0.623458 -1.042165 1.123735 11 6 0 -0.033804 1.769701 0.861091 12 1 0 2.325668 2.263447 -0.261909 13 1 0 3.934923 0.546360 -1.094985 14 1 0 0.075371 2.810342 0.580148 15 8 0 -3.251607 -0.664282 -0.182846 16 8 0 -1.465502 1.189074 -0.547212 17 16 0 -1.984583 -0.164512 -0.606573 18 1 0 -0.861062 1.594489 1.539567 19 1 0 -0.884190 -2.092221 1.150729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948005 0.6906674 0.5924268 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1416216375 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001621 -0.000149 -0.000347 Ang= -0.19 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) = -0.376107193171E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9999 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 0.000161671 0.000254829 -0.000036318 2 6 -0.000061447 -0.000096479 0.000102655 3 6 0.000245461 0.000566708 -0.000149208 4 6 -0.000180353 -0.000492609 0.000027797 5 6 -0.000061668 0.000231300 0.000095198 6 6 0.000044503 -0.000247594 -0.000030149 7 1 0.000109518 -0.000013551 -0.000071252 8 1 -0.000012453 -0.000061693 0.000027870 9 1 0.000004129 -0.000024925 -0.000116397 10 6 -0.000076770 -0.000294886 0.000939824 11 6 0.000920654 0.000187216 0.001450366 12 1 0.000042462 -0.000032270 -0.000062592 13 1 -0.000020265 0.000064365 0.000015502 14 1 0.000097563 0.000020013 -0.000096878 15 8 -0.000128240 -0.000055354 0.000017283 16 8 -0.001137620 -0.000647050 -0.001331690 17 16 -0.000101052 0.000630814 -0.000539199 18 1 0.000067362 0.000057401 -0.000153527 19 1 0.000086547 -0.000046236 -0.000089284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450366 RMS 0.000401958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638181 RMS 0.000215402 Search for a local minimum. Step number 13 out of a maximum of 97 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 8 9 10 11 12 13 DE= -2.62D-05 DEPred=-2.31D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.0182D+00 7.7498D-02 Trust test= 1.13D+00 RLast= 2.58D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00607 0.01307 0.01504 0.01780 0.01863 Eigenvalues --- 0.02094 0.02104 0.02108 0.02118 0.02130 Eigenvalues --- 0.02466 0.03865 0.04069 0.04370 0.05169 Eigenvalues --- 0.10134 0.11939 0.14300 0.14757 0.15941 Eigenvalues --- 0.15999 0.16004 0.16027 0.16167 0.21672 Eigenvalues --- 0.21998 0.22503 0.23539 0.24510 0.25986 Eigenvalues --- 0.31476 0.32232 0.32734 0.32911 0.33784 Eigenvalues --- 0.34863 0.34899 0.34993 0.35008 0.35246 Eigenvalues --- 0.38840 0.41324 0.43644 0.45698 0.45900 Eigenvalues --- 0.49513 0.63723 0.66156 0.882321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.74784668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26680 -0.20352 -0.06328 Iteration 1 RMS(Cart)= 0.00192064 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55745 0.00014 0.00011 0.00026 0.00036 2.55781 R2 2.73871 -0.00014 -0.00022 -0.00020 -0.00043 2.73828 R3 2.05994 0.00002 0.00003 0.00004 0.00007 2.06001 R4 2.76321 0.00010 0.00004 0.00026 0.00029 2.76351 R5 2.05842 0.00002 0.00005 0.00005 0.00010 2.05852 R6 2.76378 -0.00046 -0.00065 -0.00087 -0.00152 2.76226 R7 2.58672 0.00029 -0.00001 0.00081 0.00080 2.58752 R8 2.75842 0.00007 -0.00005 0.00040 0.00035 2.75876 R9 2.58545 -0.00017 -0.00049 0.00061 0.00012 2.58556 R10 2.55746 0.00006 0.00020 0.00002 0.00021 2.55767 R11 2.06123 -0.00003 -0.00003 -0.00008 -0.00011 2.06112 R12 2.05539 0.00000 0.00001 0.00000 0.00000 2.05539 R13 2.05047 -0.00012 -0.00026 -0.00040 -0.00066 2.04981 R14 4.47865 0.00078 0.00000 0.00000 0.00000 4.47865 R15 2.04521 0.00004 -0.00004 0.00017 0.00013 2.04534 R16 2.04735 0.00004 -0.00004 0.00028 0.00024 2.04760 R17 3.95048 0.00164 0.00000 0.00000 0.00000 3.95048 R18 2.04875 -0.00015 -0.00010 -0.00048 -0.00059 2.04816 R19 2.69554 0.00014 0.00015 0.00017 0.00032 2.69586 R20 2.74184 -0.00030 -0.00014 -0.00093 -0.00107 2.74077 A1 2.10892 -0.00002 -0.00009 0.00003 -0.00006 2.10886 A2 2.12240 -0.00005 -0.00030 -0.00037 -0.00068 2.12173 A3 2.05186 0.00008 0.00039 0.00034 0.00074 2.05260 A4 2.12329 -0.00002 0.00008 -0.00011 -0.00003 2.12325 A5 2.11923 -0.00004 -0.00033 -0.00018 -0.00051 2.11872 A6 2.04048 0.00006 0.00024 0.00032 0.00056 2.04104 A7 2.05019 -0.00001 -0.00005 0.00002 -0.00003 2.05016 A8 2.10276 0.00007 -0.00016 0.00042 0.00026 2.10302 A9 2.12376 -0.00006 0.00020 -0.00027 -0.00007 2.12369 A10 2.06062 0.00011 0.00014 0.00023 0.00037 2.06099 A11 2.11088 0.00002 0.00062 0.00011 0.00073 2.11162 A12 2.10419 -0.00013 -0.00069 -0.00038 -0.00107 2.10312 A13 2.12498 -0.00004 -0.00002 -0.00019 -0.00021 2.12477 A14 2.04011 0.00009 0.00034 0.00052 0.00085 2.04096 A15 2.11805 -0.00005 -0.00032 -0.00032 -0.00064 2.11741 A16 2.09802 -0.00002 -0.00008 0.00002 -0.00006 2.09796 A17 2.05682 0.00008 0.00037 0.00041 0.00078 2.05760 A18 2.12834 -0.00006 -0.00029 -0.00042 -0.00072 2.12762 A19 2.14995 0.00001 -0.00005 0.00033 0.00026 2.15022 A20 2.13055 -0.00013 -0.00072 -0.00048 -0.00121 2.12934 A21 1.94785 0.00011 0.00053 0.00079 0.00131 1.94916 A22 2.13453 -0.00012 -0.00088 -0.00088 -0.00176 2.13276 A23 1.66945 0.00008 0.00049 0.00059 0.00108 1.67053 A24 2.16424 0.00008 0.00058 0.00078 0.00135 2.16560 A25 1.73260 -0.00001 -0.00062 -0.00065 -0.00126 1.73134 A26 1.97622 0.00005 0.00041 0.00023 0.00064 1.97686 A27 1.42440 -0.00010 -0.00055 -0.00077 -0.00132 1.42308 A28 2.13139 -0.00016 -0.00023 -0.00060 -0.00084 2.13055 A29 2.25556 -0.00002 0.00026 -0.00030 -0.00003 2.25553 D1 -0.01632 -0.00002 -0.00105 -0.00056 -0.00161 -0.01793 D2 -3.13668 -0.00004 -0.00043 -0.00201 -0.00244 -3.13912 D3 3.12514 -0.00001 -0.00040 -0.00083 -0.00123 3.12391 D4 0.00478 -0.00004 0.00022 -0.00227 -0.00206 0.00272 D5 0.00615 0.00000 0.00028 -0.00042 -0.00013 0.00602 D6 -3.13492 0.00001 0.00069 -0.00011 0.00058 -3.13434 D7 -3.13532 -0.00001 -0.00034 -0.00016 -0.00050 -3.13582 D8 0.00680 0.00000 0.00007 0.00014 0.00021 0.00701 D9 0.00382 0.00003 0.00116 0.00107 0.00223 0.00605 D10 3.02539 0.00004 0.00115 0.00258 0.00374 3.02913 D11 3.12509 0.00005 0.00057 0.00245 0.00301 3.12811 D12 -0.13652 0.00006 0.00056 0.00396 0.00452 -0.13201 D13 0.01777 -0.00001 -0.00054 -0.00064 -0.00118 0.01659 D14 3.02882 -0.00004 0.00006 -0.00096 -0.00090 3.02792 D15 -3.00226 -0.00004 -0.00050 -0.00223 -0.00273 -3.00499 D16 0.00880 -0.00006 0.00009 -0.00255 -0.00245 0.00634 D17 2.79499 -0.00002 -0.00030 0.00045 0.00015 2.79514 D18 0.03269 -0.00004 0.00052 -0.00184 -0.00132 0.03137 D19 -0.47178 0.00000 -0.00033 0.00206 0.00173 -0.47005 D20 3.04911 -0.00002 0.00049 -0.00024 0.00026 3.04937 D21 -0.02841 -0.00001 -0.00018 -0.00029 -0.00047 -0.02887 D22 3.12410 -0.00002 0.00003 -0.00082 -0.00080 3.12331 D23 -3.03998 0.00000 -0.00087 -0.00001 -0.00088 -3.04086 D24 0.11253 -0.00001 -0.00067 -0.00054 -0.00121 0.11132 D25 -2.91359 0.00003 0.00110 0.00175 0.00286 -2.91073 D26 -1.08588 0.00004 0.00045 0.00113 0.00158 -1.08430 D27 0.37464 -0.00003 0.00012 0.00062 0.00074 0.37538 D28 0.09421 0.00003 0.00178 0.00147 0.00325 0.09746 D29 1.92192 0.00004 0.00113 0.00085 0.00197 1.92390 D30 -2.90075 -0.00003 0.00080 0.00033 0.00113 -2.89961 D31 0.01671 0.00002 0.00033 0.00083 0.00116 0.01787 D32 -3.12543 0.00000 -0.00010 0.00052 0.00042 -3.12502 D33 -3.13629 0.00003 0.00012 0.00139 0.00151 -3.13478 D34 0.00476 0.00002 -0.00031 0.00108 0.00077 0.00553 D35 0.97912 0.00002 0.00012 -0.00344 -0.00331 0.97581 D36 -3.13862 -0.00009 -0.00081 -0.00434 -0.00515 3.13941 D37 -1.17816 -0.00005 -0.00039 -0.00414 -0.00453 -1.18269 D38 1.83172 0.00001 -0.00201 0.00568 0.00367 1.83539 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.009638 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-2.658845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838182 -0.954390 -0.377808 2 6 0 1.660386 -1.503780 0.000373 3 6 0 0.544432 -0.681442 0.466182 4 6 0 0.742967 0.766281 0.502534 5 6 0 2.027523 1.295344 0.053932 6 6 0 3.028953 0.481849 -0.354996 7 1 0 -1.430707 -0.778193 1.342192 8 1 0 3.674605 -1.569857 -0.709374 9 1 0 1.507690 -2.582288 -0.011010 10 6 0 -0.677267 -1.246241 0.717802 11 6 0 -0.291126 1.611886 0.798568 12 1 0 2.149163 2.379081 0.072351 13 1 0 3.992226 0.872337 -0.675367 14 1 0 -0.229633 2.680415 0.629672 15 8 0 -3.127692 -0.920148 -0.908925 16 8 0 -1.470604 1.081284 -0.843837 17 16 0 -1.861261 -0.291793 -1.099913 18 1 0 -1.185175 1.313825 1.333867 19 1 0 -0.850789 -2.309199 0.610644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353534 0.000000 3 C 2.459290 1.462385 0.000000 4 C 2.850550 2.499400 1.461725 0.000000 5 C 2.429994 2.823606 2.505432 1.459875 0.000000 6 C 1.449034 2.437619 2.863638 2.458046 1.353461 7 H 4.605742 3.447000 2.162852 2.795583 4.233028 8 H 1.090110 2.136630 3.459653 3.939640 3.391886 9 H 2.134197 1.089323 2.183757 3.472959 3.912860 10 C 3.693767 2.458790 1.369255 2.472580 3.770446 11 C 4.214523 3.762032 2.463329 1.368222 2.455772 12 H 3.433573 3.914166 3.478083 2.182560 1.090698 13 H 2.181122 3.397063 3.950271 3.457800 2.137959 14 H 4.861924 4.634185 3.453691 2.150818 2.710102 15 O 5.989567 4.908476 3.928409 4.451771 5.693131 16 O 4.788192 4.147088 2.980557 2.609949 3.617831 17 S 4.800545 3.883496 2.896867 3.235639 4.355801 18 H 4.925650 4.220702 2.779480 2.169943 3.458325 19 H 4.052289 2.706867 2.148745 3.465592 4.646218 6 7 8 9 10 6 C 0.000000 7 H 4.935253 0.000000 8 H 2.179897 5.558765 0.000000 9 H 3.438241 3.704064 2.491636 0.000000 10 C 4.227677 1.084714 4.591334 2.662747 0.000000 11 C 3.691967 2.703081 5.303244 4.634894 2.885224 12 H 2.134512 4.939265 4.304901 5.003360 4.642011 13 H 1.087664 6.016893 2.462996 4.306823 5.313516 14 H 4.052362 3.729910 5.924603 5.578960 3.953070 15 O 6.338510 2.822665 6.836168 5.005569 2.959250 16 O 4.565555 2.870186 5.789629 4.794329 2.912983 17 S 5.006757 2.527021 5.694891 4.216860 2.370000 18 H 4.615552 2.106394 6.008987 4.923404 2.681687 19 H 4.875942 1.793167 4.771610 2.454272 1.082346 11 12 13 14 15 11 C 0.000000 12 H 2.659133 0.000000 13 H 4.589828 2.495244 0.000000 14 H 1.083541 2.461722 4.774553 0.000000 15 O 4.168073 6.300239 7.345801 4.871353 0.000000 16 O 2.090503 3.953023 5.469419 2.503689 2.599213 17 S 3.113446 4.958959 5.983206 3.806270 1.426588 18 H 1.083840 3.720753 5.571124 1.810116 3.714044 19 H 3.965280 5.591909 5.935553 5.028165 3.069665 16 17 18 19 16 O 0.000000 17 S 1.450354 0.000000 18 H 2.208606 2.993056 0.000000 19 H 3.740997 2.831429 3.709605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712970 -1.143074 -0.456809 2 6 0 1.565527 -1.556317 0.130266 3 6 0 0.586208 -0.605384 0.654891 4 6 0 0.887299 0.818213 0.515773 5 6 0 2.128795 1.196003 -0.152956 6 6 0 3.003686 0.268524 -0.607054 7 1 0 -1.246897 -0.457911 1.793271 8 1 0 3.449533 -1.853316 -0.832802 9 1 0 1.338712 -2.615014 0.250020 10 6 0 -0.623576 -1.041928 1.124691 11 6 0 -0.033618 1.769876 0.859693 12 1 0 2.326299 2.263098 -0.262142 13 1 0 3.936507 0.547096 -1.092085 14 1 0 0.076915 2.809627 0.575506 15 8 0 -3.251269 -0.665644 -0.183285 16 8 0 -1.467560 1.189714 -0.546517 17 16 0 -1.984341 -0.164150 -0.605836 18 1 0 -0.861267 1.597064 1.537809 19 1 0 -0.883447 -2.092279 1.151246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954575 0.6906290 0.5922942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1392827725 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000009 -0.000014 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) = -0.376389886418E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9999 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 -0.000021368 0.000039287 0.000013319 2 6 -0.000044819 -0.000016580 0.000020004 3 6 -0.000006666 -0.000077300 0.000064581 4 6 -0.000013461 0.000064858 0.000016033 5 6 -0.000019987 0.000064482 0.000019733 6 6 -0.000016076 -0.000063834 -0.000004151 7 1 0.000037206 -0.000001029 0.000017937 8 1 0.000000122 -0.000000219 0.000010257 9 1 -0.000021735 0.000023900 -0.000034055 10 6 0.000458074 -0.000237345 0.000590361 11 6 0.000984820 0.000326846 0.001234476 12 1 -0.000020945 -0.000015797 -0.000005961 13 1 0.000010799 -0.000000289 0.000009801 14 1 0.000028937 0.000044888 0.000036810 15 8 0.000022147 -0.000003931 -0.000002620 16 8 -0.000913853 -0.000233037 -0.001243054 17 16 -0.000493113 0.000093375 -0.000644739 18 1 0.000021472 -0.000001635 -0.000058765 19 1 0.000008446 -0.000006641 -0.000039967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243054 RMS 0.000334082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680948 RMS 0.000203917 Search for a local minimum. Step number 14 out of a maximum of 97 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 8 9 10 11 12 13 14 DE= -2.83D-06 DEPred=-2.66D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 2.0182D+00 4.3995D-02 Trust test= 1.06D+00 RLast= 1.47D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00602 0.01168 0.01547 0.01764 0.01821 Eigenvalues --- 0.02082 0.02100 0.02114 0.02119 0.02137 Eigenvalues --- 0.02477 0.03372 0.04146 0.04361 0.05194 Eigenvalues --- 0.10284 0.11916 0.14261 0.14609 0.15882 Eigenvalues --- 0.15999 0.16011 0.16017 0.16243 0.21804 Eigenvalues --- 0.21996 0.22241 0.23361 0.24744 0.25859 Eigenvalues --- 0.31557 0.32080 0.32815 0.32927 0.34355 Eigenvalues --- 0.34873 0.34900 0.34995 0.35018 0.38004 Eigenvalues --- 0.39960 0.41418 0.43883 0.45815 0.46049 Eigenvalues --- 0.49849 0.63864 0.66571 0.883581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.38283032D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91953 0.19040 -0.07219 -0.03773 Iteration 1 RMS(Cart)= 0.00117937 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55781 -0.00002 0.00001 0.00005 0.00006 2.55787 R2 2.73828 -0.00002 -0.00007 -0.00011 -0.00018 2.73810 R3 2.06001 0.00000 0.00001 -0.00001 0.00000 2.06001 R4 2.76351 -0.00009 -0.00003 -0.00016 -0.00019 2.76331 R5 2.05852 -0.00002 0.00001 -0.00004 -0.00003 2.05849 R6 2.76226 -0.00003 -0.00014 -0.00013 -0.00028 2.76198 R7 2.58752 -0.00013 -0.00017 0.00001 -0.00016 2.58735 R8 2.75876 -0.00005 -0.00004 -0.00005 -0.00009 2.75867 R9 2.58556 -0.00011 -0.00013 -0.00009 -0.00022 2.58534 R10 2.55767 0.00002 0.00006 0.00005 0.00011 2.55779 R11 2.06112 -0.00002 0.00000 -0.00006 -0.00006 2.06106 R12 2.05539 0.00001 0.00000 0.00001 0.00002 2.05540 R13 2.04981 -0.00002 -0.00006 -0.00007 -0.00013 2.04968 R14 4.47865 0.00080 0.00000 0.00000 0.00000 4.47865 R15 2.04534 0.00001 -0.00004 0.00011 0.00007 2.04540 R16 2.04760 0.00004 -0.00003 0.00018 0.00015 2.04774 R17 3.95048 0.00168 0.00000 0.00000 0.00000 3.95048 R18 2.04816 -0.00005 0.00001 -0.00021 -0.00020 2.04797 R19 2.69586 -0.00002 0.00003 -0.00001 0.00002 2.69588 R20 2.74077 0.00024 0.00001 0.00049 0.00050 2.74127 A1 2.10886 0.00002 -0.00003 0.00006 0.00003 2.10889 A2 2.12173 -0.00001 -0.00008 -0.00008 -0.00016 2.12157 A3 2.05260 -0.00001 0.00011 0.00002 0.00013 2.05273 A4 2.12325 -0.00003 0.00004 -0.00014 -0.00010 2.12315 A5 2.11872 0.00003 -0.00010 0.00011 0.00001 2.11873 A6 2.04104 0.00000 0.00006 0.00004 0.00009 2.04113 A7 2.05016 0.00003 -0.00001 0.00009 0.00008 2.05024 A8 2.10302 0.00001 -0.00013 -0.00006 -0.00019 2.10283 A9 2.12369 -0.00004 0.00013 -0.00006 0.00006 2.12375 A10 2.06099 0.00002 0.00002 0.00010 0.00012 2.06111 A11 2.11162 -0.00006 0.00023 0.00001 0.00024 2.11185 A12 2.10312 0.00004 -0.00022 -0.00010 -0.00032 2.10280 A13 2.12477 -0.00005 0.00001 -0.00018 -0.00017 2.12460 A14 2.04096 0.00001 0.00008 0.00006 0.00015 2.04111 A15 2.11741 0.00004 -0.00010 0.00012 0.00002 2.11743 A16 2.09796 0.00001 -0.00003 0.00007 0.00004 2.09800 A17 2.05760 -0.00001 0.00010 0.00002 0.00012 2.05772 A18 2.12762 0.00000 -0.00007 -0.00008 -0.00015 2.12747 A19 2.15022 -0.00002 -0.00001 -0.00018 -0.00020 2.15002 A20 2.12934 -0.00001 -0.00017 -0.00023 -0.00041 2.12893 A21 1.94916 0.00003 0.00020 0.00023 0.00043 1.94959 A22 2.13276 0.00000 -0.00020 -0.00014 -0.00034 2.13242 A23 1.67053 0.00004 0.00007 0.00078 0.00085 1.67139 A24 2.16560 -0.00001 0.00012 0.00000 0.00012 2.16572 A25 1.73134 0.00006 -0.00008 0.00084 0.00076 1.73210 A26 1.97686 0.00001 0.00012 0.00002 0.00014 1.97700 A27 1.42308 -0.00009 -0.00026 -0.00082 -0.00108 1.42199 A28 2.13055 -0.00002 0.00001 0.00021 0.00023 2.13078 A29 2.25553 0.00003 0.00019 0.00002 0.00021 2.25574 D1 -0.01793 -0.00002 -0.00032 -0.00044 -0.00077 -0.01870 D2 -3.13912 -0.00002 0.00010 -0.00104 -0.00094 -3.14006 D3 3.12391 -0.00001 -0.00009 -0.00059 -0.00068 3.12323 D4 0.00272 -0.00002 0.00033 -0.00118 -0.00085 0.00187 D5 0.00602 -0.00001 0.00014 -0.00036 -0.00022 0.00579 D6 -3.13434 0.00000 0.00027 -0.00025 0.00002 -3.13432 D7 -3.13582 -0.00001 -0.00009 -0.00022 -0.00030 -3.13612 D8 0.00701 0.00000 0.00005 -0.00011 -0.00006 0.00695 D9 0.00605 0.00003 0.00032 0.00107 0.00139 0.00744 D10 3.02913 0.00000 0.00016 0.00082 0.00098 3.03011 D11 3.12811 0.00003 -0.00008 0.00163 0.00155 3.12966 D12 -0.13201 0.00000 -0.00024 0.00138 0.00114 -0.13086 D13 0.01659 -0.00002 -0.00015 -0.00090 -0.00105 0.01554 D14 3.02792 -0.00002 0.00006 -0.00080 -0.00074 3.02718 D15 -3.00499 0.00001 0.00004 -0.00065 -0.00062 -3.00560 D16 0.00634 0.00000 0.00024 -0.00055 -0.00031 0.00604 D17 2.79514 -0.00002 0.00000 -0.00127 -0.00127 2.79387 D18 0.03137 -0.00001 -0.00004 -0.00073 -0.00077 0.03060 D19 -0.47005 -0.00004 -0.00018 -0.00152 -0.00170 -0.47175 D20 3.04937 -0.00004 -0.00022 -0.00098 -0.00120 3.04817 D21 -0.02887 -0.00001 -0.00003 0.00016 0.00013 -0.02874 D22 3.12331 -0.00001 0.00011 -0.00002 0.00009 3.12340 D23 -3.04086 0.00001 -0.00027 0.00005 -0.00022 -3.04108 D24 0.11132 0.00001 -0.00013 -0.00013 -0.00026 0.11106 D25 -2.91073 -0.00001 0.00019 -0.00059 -0.00040 -2.91113 D26 -1.08430 0.00008 0.00008 0.00092 0.00100 -1.08330 D27 0.37538 0.00000 -0.00018 0.00045 0.00027 0.37565 D28 0.09746 -0.00002 0.00042 -0.00047 -0.00005 0.09741 D29 1.92390 0.00007 0.00032 0.00104 0.00135 1.92525 D30 -2.89961 0.00000 0.00005 0.00056 0.00062 -2.89899 D31 0.01787 0.00002 0.00004 0.00049 0.00053 0.01840 D32 -3.12502 0.00001 -0.00010 0.00038 0.00028 -3.12473 D33 -3.13478 0.00002 -0.00010 0.00068 0.00057 -3.13420 D34 0.00553 0.00001 -0.00024 0.00056 0.00032 0.00585 D35 0.97581 -0.00001 0.00012 -0.00098 -0.00086 0.97495 D36 3.13941 0.00001 -0.00009 -0.00073 -0.00081 3.13860 D37 -1.18269 0.00000 0.00002 -0.00088 -0.00086 -1.18356 D38 1.83539 -0.00001 -0.00124 0.00083 -0.00041 1.83498 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-5.394438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838408 -0.954314 -0.377381 2 6 0 1.660210 -1.503642 -0.000251 3 6 0 0.544534 -0.681279 0.465858 4 6 0 0.743009 0.766306 0.502053 5 6 0 2.027767 1.295438 0.054273 6 6 0 3.029439 0.481787 -0.353951 7 1 0 -1.429825 -0.778656 1.342936 8 1 0 3.674847 -1.569954 -0.708588 9 1 0 1.507042 -2.582051 -0.012934 10 6 0 -0.677057 -1.246125 0.717425 11 6 0 -0.290923 1.612122 0.797505 12 1 0 2.149437 2.379138 0.072632 13 1 0 3.992987 0.872311 -0.673476 14 1 0 -0.228662 2.680685 0.628600 15 8 0 -3.128889 -0.921128 -0.906763 16 8 0 -1.472071 1.081077 -0.843557 17 16 0 -1.862944 -0.292266 -1.099365 18 1 0 -1.185085 1.314569 1.332689 19 1 0 -0.850352 -2.309047 0.609181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353565 0.000000 3 C 2.459158 1.462283 0.000000 4 C 2.850375 2.499247 1.461577 0.000000 5 C 2.429989 2.823636 2.505353 1.459826 0.000000 6 C 1.448941 2.437585 2.863488 2.457937 1.353522 7 H 4.605232 3.446458 2.162600 2.795568 4.232902 8 H 1.090110 2.136563 3.459469 3.939472 3.391946 9 H 2.134217 1.089306 2.183712 3.472817 3.912875 10 C 3.693541 2.458494 1.369168 2.472419 3.770330 11 C 4.214222 3.761824 2.463264 1.368105 2.455403 12 H 3.433526 3.914159 3.478002 2.182583 1.090663 13 H 2.181121 3.397093 3.950134 3.457668 2.137930 14 H 4.861289 4.633777 3.453566 2.150582 2.709286 15 O 5.990824 4.908824 3.928823 4.452391 5.694545 16 O 4.789610 4.147665 2.981134 2.610809 3.619518 17 S 4.802320 3.884341 2.897793 3.236681 4.357673 18 H 4.925512 4.220752 2.779638 2.169814 3.457908 19 H 4.051611 2.706105 2.148458 3.465266 4.645837 6 7 8 9 10 6 C 0.000000 7 H 4.934894 0.000000 8 H 2.179899 5.558109 0.000000 9 H 3.438181 3.703486 2.491516 0.000000 10 C 4.227486 1.084643 4.591018 2.662408 0.000000 11 C 3.691654 2.703777 5.302947 4.634715 2.885323 12 H 2.134553 4.939276 4.304940 5.003338 4.641914 13 H 1.087673 6.016519 2.463149 4.306839 5.313351 14 H 4.051639 3.730966 5.923967 5.578586 3.953326 15 O 6.340250 2.822811 6.837475 5.004943 2.958900 16 O 4.567543 2.870738 5.791109 4.794117 2.912830 17 S 5.009013 2.527647 5.696694 4.216665 2.370000 18 H 4.615245 2.107509 6.008845 4.923607 2.682126 19 H 4.875362 1.793399 4.770765 2.453338 1.082382 11 12 13 14 15 11 C 0.000000 12 H 2.658780 0.000000 13 H 4.589444 2.495172 0.000000 14 H 1.083620 2.460769 4.773671 0.000000 15 O 4.168445 6.301721 7.347922 4.872546 0.000000 16 O 2.090503 3.954705 5.471688 2.504408 2.599589 17 S 3.113849 4.960764 5.985779 3.807253 1.426597 18 H 1.083736 3.720227 5.570702 1.810182 3.713739 19 H 3.965349 5.591574 5.934996 5.028349 3.068573 16 17 18 19 16 O 0.000000 17 S 1.450616 0.000000 18 H 2.207470 2.992707 0.000000 19 H 3.740310 2.830526 3.710270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713555 -1.143248 -0.456447 2 6 0 1.565432 -1.556382 0.129448 3 6 0 0.586493 -0.605326 0.654276 4 6 0 0.887713 0.818095 0.515187 5 6 0 2.129674 1.195894 -0.152564 6 6 0 3.004824 0.268220 -0.605944 7 1 0 -1.245868 -0.458278 1.793430 8 1 0 3.450123 -1.853702 -0.832030 9 1 0 1.337809 -2.615039 0.247852 10 6 0 -0.623321 -1.041799 1.123811 11 6 0 -0.033026 1.770001 0.858444 12 1 0 2.327362 2.262926 -0.261692 13 1 0 3.938145 0.546793 -1.090031 14 1 0 0.078452 2.809730 0.574247 15 8 0 -3.251887 -0.665771 -0.181688 16 8 0 -1.468347 1.189982 -0.546416 17 16 0 -1.985504 -0.164025 -0.605602 18 1 0 -0.860884 1.597751 1.536283 19 1 0 -0.883269 -2.092197 1.149137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9963369 0.6903399 0.5919820 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1280881825 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000043 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.376439284321E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 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 -0.000031180 -0.000030283 0.000017193 2 6 0.000038268 -0.000021907 -0.000019787 3 6 0.000011342 -0.000066356 -0.000024297 4 6 0.000083561 0.000078983 0.000016699 5 6 0.000069586 -0.000003873 -0.000028917 6 6 -0.000028341 0.000033958 0.000004723 7 1 -0.000013403 0.000007732 0.000000790 8 1 0.000007215 0.000008052 -0.000002735 9 1 -0.000011278 0.000013654 -0.000012844 10 6 0.000355846 -0.000327250 0.000599256 11 6 0.000900125 0.000446731 0.001288652 12 1 -0.000015807 -0.000005658 0.000001458 13 1 0.000013055 -0.000009941 0.000008209 14 1 -0.000012030 0.000020851 0.000025722 15 8 0.000030869 0.000025427 -0.000009585 16 8 -0.000969627 -0.000432983 -0.001295143 17 16 -0.000383904 0.000274723 -0.000545931 18 1 -0.000025609 -0.000006013 -0.000026258 19 1 -0.000018688 -0.000005849 0.000002794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295143 RMS 0.000340953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646500 RMS 0.000195631 Search for a local minimum. Step number 15 out of a maximum of 97 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 8 9 10 11 12 13 14 15 DE= -4.94D-07 DEPred=-5.39D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 5.37D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00595 0.01072 0.01622 0.01709 0.01829 Eigenvalues --- 0.02080 0.02101 0.02115 0.02119 0.02138 Eigenvalues --- 0.02683 0.02829 0.04187 0.04402 0.05272 Eigenvalues --- 0.10307 0.11990 0.14294 0.15193 0.15924 Eigenvalues --- 0.16000 0.16012 0.16019 0.16224 0.21524 Eigenvalues --- 0.21998 0.22235 0.23297 0.24767 0.25873 Eigenvalues --- 0.31887 0.32402 0.32860 0.32913 0.34817 Eigenvalues --- 0.34886 0.34969 0.35010 0.35133 0.38128 Eigenvalues --- 0.41233 0.43811 0.44338 0.45793 0.46193 Eigenvalues --- 0.50821 0.66540 0.69031 0.886491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.84282924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14393 -0.05247 -0.15498 0.04891 0.01461 Iteration 1 RMS(Cart)= 0.00061016 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55787 -0.00002 0.00002 -0.00006 -0.00005 2.55782 R2 2.73810 0.00003 -0.00001 0.00004 0.00003 2.73813 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76331 0.00001 -0.00001 0.00004 0.00003 2.76334 R5 2.05849 -0.00001 -0.00001 -0.00003 -0.00004 2.05845 R6 2.76198 0.00009 -0.00002 0.00018 0.00015 2.76213 R7 2.58735 0.00006 0.00005 0.00003 0.00008 2.58743 R8 2.75867 0.00003 0.00003 0.00004 0.00007 2.75874 R9 2.58534 0.00008 0.00010 -0.00004 0.00005 2.58540 R10 2.55779 -0.00002 -0.00001 -0.00001 -0.00002 2.55777 R11 2.06106 -0.00001 -0.00001 -0.00003 -0.00004 2.06102 R12 2.05540 0.00001 0.00000 0.00002 0.00002 2.05543 R13 2.04968 0.00001 -0.00002 0.00000 -0.00002 2.04966 R14 4.47865 0.00075 0.00000 0.00000 0.00000 4.47865 R15 2.04540 0.00001 0.00003 -0.00001 0.00002 2.04542 R16 2.04774 0.00002 0.00005 0.00000 0.00005 2.04780 R17 3.95048 0.00165 0.00000 0.00000 0.00000 3.95048 R18 2.04797 0.00001 -0.00006 0.00003 -0.00003 2.04794 R19 2.69588 -0.00004 0.00000 -0.00006 -0.00007 2.69581 R20 2.74127 -0.00001 0.00001 -0.00008 -0.00008 2.74119 A1 2.10889 0.00002 0.00002 0.00004 0.00006 2.10894 A2 2.12157 0.00000 -0.00001 0.00002 0.00000 2.12157 A3 2.05273 -0.00002 -0.00001 -0.00005 -0.00006 2.05267 A4 2.12315 -0.00001 -0.00004 -0.00003 -0.00007 2.12308 A5 2.11873 0.00001 0.00003 0.00004 0.00007 2.11880 A6 2.04113 0.00000 0.00001 -0.00001 0.00000 2.04113 A7 2.05024 0.00000 0.00002 0.00000 0.00002 2.05026 A8 2.10283 0.00002 0.00003 -0.00001 0.00002 2.10286 A9 2.12375 -0.00002 -0.00004 0.00002 -0.00003 2.12372 A10 2.06111 -0.00001 0.00002 -0.00002 0.00000 2.06111 A11 2.11185 -0.00007 -0.00005 -0.00007 -0.00011 2.11174 A12 2.10280 0.00008 0.00002 0.00008 0.00010 2.10291 A13 2.12460 -0.00001 -0.00004 -0.00004 -0.00008 2.12452 A14 2.04111 -0.00001 0.00002 -0.00006 -0.00004 2.04106 A15 2.11743 0.00002 0.00002 0.00010 0.00012 2.11756 A16 2.09800 0.00002 0.00002 0.00004 0.00006 2.09806 A17 2.05772 -0.00002 0.00000 -0.00007 -0.00007 2.05765 A18 2.12747 0.00000 -0.00002 0.00003 0.00001 2.12748 A19 2.15002 -0.00001 0.00001 -0.00007 -0.00006 2.14996 A20 2.12893 0.00002 0.00000 0.00007 0.00008 2.12901 A21 1.94959 -0.00001 0.00006 0.00001 0.00007 1.94966 A22 2.13242 0.00002 0.00000 0.00005 0.00005 2.13248 A23 1.67139 -0.00002 0.00010 0.00018 0.00028 1.67167 A24 2.16572 -0.00001 0.00000 0.00005 0.00005 2.16576 A25 1.73210 0.00004 0.00014 0.00039 0.00053 1.73263 A26 1.97700 -0.00001 -0.00002 -0.00007 -0.00009 1.97691 A27 1.42199 -0.00004 -0.00015 -0.00079 -0.00094 1.42105 A28 2.13078 -0.00006 0.00001 0.00008 0.00010 2.13087 A29 2.25574 -0.00002 -0.00003 0.00012 0.00009 2.25583 D1 -0.01870 -0.00001 -0.00001 -0.00046 -0.00047 -0.01916 D2 -3.14006 -0.00001 -0.00025 -0.00018 -0.00043 -3.14049 D3 3.12323 0.00000 -0.00012 -0.00025 -0.00036 3.12287 D4 0.00187 0.00000 -0.00036 0.00003 -0.00033 0.00154 D5 0.00579 0.00000 -0.00011 -0.00011 -0.00022 0.00557 D6 -3.13432 0.00000 -0.00011 -0.00006 -0.00016 -3.13449 D7 -3.13612 -0.00001 -0.00001 -0.00031 -0.00032 -3.13644 D8 0.00695 0.00000 0.00000 -0.00026 -0.00026 0.00668 D9 0.00744 0.00001 0.00013 0.00075 0.00087 0.00832 D10 3.03011 0.00001 0.00021 0.00084 0.00105 3.03116 D11 3.12966 0.00001 0.00036 0.00048 0.00084 3.13050 D12 -0.13086 0.00001 0.00044 0.00058 0.00102 -0.12985 D13 0.01554 0.00000 -0.00013 -0.00049 -0.00062 0.01492 D14 3.02718 -0.00001 -0.00020 -0.00049 -0.00070 3.02648 D15 -3.00560 0.00000 -0.00022 -0.00059 -0.00080 -3.00641 D16 0.00604 -0.00001 -0.00029 -0.00059 -0.00088 0.00516 D17 2.79387 0.00001 -0.00009 0.00041 0.00032 2.79419 D18 0.03060 0.00000 -0.00037 0.00035 -0.00002 0.03058 D19 -0.47175 0.00001 0.00000 0.00051 0.00051 -0.47124 D20 3.04817 0.00000 -0.00028 0.00045 0.00017 3.04834 D21 -0.02874 -0.00001 0.00002 -0.00004 -0.00002 -0.02876 D22 3.12340 0.00000 -0.00007 0.00012 0.00006 3.12346 D23 -3.04108 0.00001 0.00010 -0.00002 0.00007 -3.04101 D24 0.11106 0.00001 0.00001 0.00014 0.00015 0.11121 D25 -2.91113 0.00001 -0.00006 -0.00016 -0.00022 -2.91136 D26 -1.08330 0.00005 0.00018 0.00044 0.00063 -1.08267 D27 0.37565 -0.00001 0.00007 -0.00039 -0.00032 0.37532 D28 0.09741 0.00000 -0.00014 -0.00017 -0.00031 0.09710 D29 1.92525 0.00004 0.00011 0.00044 0.00054 1.92579 D30 -2.89899 -0.00002 -0.00001 -0.00040 -0.00041 -2.89940 D31 0.01840 0.00001 0.00010 0.00035 0.00046 0.01885 D32 -3.12473 0.00001 0.00010 0.00030 0.00040 -3.12433 D33 -3.13420 0.00001 0.00019 0.00018 0.00037 -3.13383 D34 0.00585 0.00001 0.00019 0.00013 0.00032 0.00617 D35 0.97495 -0.00001 -0.00046 0.00002 -0.00045 0.97450 D36 3.13860 0.00002 -0.00040 0.00021 -0.00019 3.13841 D37 -1.18356 0.00000 -0.00045 0.00001 -0.00044 -1.18400 D38 1.83498 0.00001 0.00075 -0.00009 0.00067 1.83565 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002826 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.222867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838360 -0.954311 -0.377511 2 6 0 1.659984 -1.503579 -0.000939 3 6 0 0.544547 -0.681164 0.465696 4 6 0 0.743129 0.766487 0.501967 5 6 0 2.028057 1.295548 0.054471 6 6 0 3.029701 0.481754 -0.353506 7 1 0 -1.429478 -0.778251 1.343544 8 1 0 3.674768 -1.569956 -0.708802 9 1 0 1.506444 -2.581904 -0.014430 10 6 0 -0.676980 -1.245959 0.717906 11 6 0 -0.290944 1.612271 0.797144 12 1 0 2.149774 2.379220 0.072951 13 1 0 3.993515 0.872105 -0.672482 14 1 0 -0.228649 2.680901 0.628501 15 8 0 -3.128869 -0.921913 -0.906728 16 8 0 -1.472553 1.080684 -0.843410 17 16 0 -1.863081 -0.292738 -1.099079 18 1 0 -1.185390 1.314651 1.331785 19 1 0 -0.850463 -2.308876 0.609804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353541 0.000000 3 C 2.459103 1.462297 0.000000 4 C 2.850372 2.499346 1.461658 0.000000 5 C 2.430034 2.823766 2.505454 1.459862 0.000000 6 C 1.448955 2.437617 2.863470 2.457909 1.353512 7 H 4.605157 3.446521 2.162594 2.795477 4.232835 8 H 1.090115 2.136547 3.459434 3.939471 3.391954 9 H 2.134218 1.089285 2.183707 3.472900 3.912986 10 C 3.693591 2.458557 1.369208 2.472505 3.770494 11 C 4.214227 3.761858 2.463280 1.368133 2.455533 12 H 3.433584 3.914266 3.478068 2.182570 1.090643 13 H 2.181098 3.397089 3.950124 3.457671 2.137941 14 H 4.861417 4.633897 3.453668 2.150662 2.709508 15 O 5.990738 4.908350 3.928803 4.452806 5.695166 16 O 4.789806 4.147404 2.981034 2.611132 3.620308 17 S 4.802280 3.883817 2.897597 3.236918 4.358243 18 H 4.925489 4.220749 2.779581 2.169854 3.458053 19 H 4.051796 2.706262 2.148549 3.465403 4.646089 6 7 8 9 10 6 C 0.000000 7 H 4.934761 0.000000 8 H 2.179876 5.558079 0.000000 9 H 3.438210 3.703632 2.491550 0.000000 10 C 4.227576 1.084632 4.591098 2.662405 0.000000 11 C 3.691713 2.703592 5.302954 4.634691 2.885271 12 H 2.134599 4.939137 4.304966 5.003425 4.642029 13 H 1.087684 6.016385 2.463043 4.306824 5.313464 14 H 4.051843 3.730819 5.924089 5.578622 3.953382 15 O 6.340687 2.823525 6.837296 5.003788 2.959088 16 O 4.568262 2.870586 5.791281 4.793348 2.912716 17 S 5.009494 2.527873 5.696611 4.215500 2.370000 18 H 4.615291 2.107121 6.008834 4.923556 2.681801 19 H 4.875577 1.793444 4.771001 2.453410 1.082392 11 12 13 14 15 11 C 0.000000 12 H 2.658904 0.000000 13 H 4.589579 2.495285 0.000000 14 H 1.083647 2.461005 4.773989 0.000000 15 O 4.168823 6.302485 7.348586 4.873240 0.000000 16 O 2.090503 3.955650 5.472716 2.504898 2.599574 17 S 3.113894 4.961454 5.986531 3.807680 1.426562 18 H 1.083721 3.720388 5.570815 1.810138 3.713525 19 H 3.965293 5.591769 5.935235 5.028407 3.068333 16 17 18 19 16 O 0.000000 17 S 1.450575 0.000000 18 H 2.206508 2.992000 0.000000 19 H 3.740046 2.830281 3.709902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713350 -1.143700 -0.456248 2 6 0 1.564875 -1.556482 0.129150 3 6 0 0.586390 -0.605062 0.654201 4 6 0 0.887985 0.818339 0.514867 5 6 0 2.130246 1.195718 -0.152642 6 6 0 3.005255 0.267676 -0.605514 7 1 0 -1.245541 -0.457115 1.793919 8 1 0 3.449770 -1.854375 -0.831717 9 1 0 1.336587 -2.615034 0.247022 10 6 0 -0.623364 -1.041118 1.124394 11 6 0 -0.032786 1.770436 0.857620 12 1 0 2.328186 2.262671 -0.261882 13 1 0 3.938976 0.545836 -1.089094 14 1 0 0.078960 2.810171 0.573446 15 8 0 -3.251988 -0.665903 -0.181650 16 8 0 -1.468562 1.189903 -0.546564 17 16 0 -1.985595 -0.164122 -0.605376 18 1 0 -0.861069 1.598386 1.534967 19 1 0 -0.883662 -2.091431 1.150105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964490 0.6903001 0.5919272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1249017930 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000001 0.000049 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) = -0.376457978865E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9999 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 -0.000007360 -0.000020933 0.000006134 2 6 0.000008639 -0.000002469 0.000001064 3 6 -0.000028391 -0.000048815 -0.000004242 4 6 0.000038095 0.000062877 -0.000005334 5 6 0.000032980 -0.000029772 -0.000002518 6 6 -0.000017464 0.000035459 0.000003409 7 1 -0.000015079 0.000005099 0.000005046 8 1 0.000005251 0.000006813 -0.000006424 9 1 -0.000007428 0.000004168 -0.000005488 10 6 0.000409775 -0.000311082 0.000564968 11 6 0.000957298 0.000438258 0.001295989 12 1 -0.000008070 -0.000000740 0.000002514 13 1 0.000005854 -0.000007706 0.000003368 14 1 -0.000009031 0.000001083 0.000017248 15 8 0.000012113 0.000012314 -0.000003083 16 8 -0.000965305 -0.000412872 -0.001324180 17 16 -0.000380702 0.000270829 -0.000560851 18 1 -0.000021076 -0.000004845 0.000003463 19 1 -0.000010098 0.000002335 0.000008918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324180 RMS 0.000344769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672586 RMS 0.000197695 Search for a local minimum. Step number 16 out of a maximum of 97 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 8 9 10 11 12 13 14 15 16 DE= -1.87D-07 DEPred=-1.22D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.35D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00594 0.00830 0.01575 0.01690 0.01885 Eigenvalues --- 0.02057 0.02100 0.02117 0.02146 0.02146 Eigenvalues --- 0.02514 0.02884 0.04257 0.04357 0.05170 Eigenvalues --- 0.10245 0.11979 0.14290 0.14787 0.15967 Eigenvalues --- 0.15982 0.16018 0.16020 0.16111 0.20884 Eigenvalues --- 0.22000 0.22396 0.23233 0.24378 0.25897 Eigenvalues --- 0.31764 0.32273 0.32756 0.33013 0.34303 Eigenvalues --- 0.34839 0.34904 0.34991 0.35021 0.38622 Eigenvalues --- 0.41654 0.43619 0.44781 0.45751 0.46412 Eigenvalues --- 0.51486 0.64814 0.67412 0.881711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.32912632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68879 -0.68118 -0.05445 0.05361 -0.00677 Iteration 1 RMS(Cart)= 0.00059817 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 0.00000 -0.00004 0.00005 0.00000 2.55782 R2 2.73813 0.00002 0.00003 0.00001 0.00004 2.73817 R3 2.06002 0.00000 0.00000 0.00001 0.00001 2.06003 R4 2.76334 0.00000 0.00001 -0.00001 0.00000 2.76334 R5 2.05845 0.00000 -0.00003 0.00001 -0.00002 2.05843 R6 2.76213 0.00004 0.00016 0.00000 0.00016 2.76230 R7 2.58743 -0.00001 0.00003 -0.00007 -0.00004 2.58738 R8 2.75874 0.00000 0.00003 -0.00003 0.00000 2.75874 R9 2.58540 0.00002 0.00001 0.00000 0.00001 2.58540 R10 2.55777 -0.00002 -0.00002 -0.00004 -0.00006 2.55771 R11 2.06102 0.00000 -0.00002 0.00000 -0.00003 2.06099 R12 2.05543 0.00000 0.00002 0.00000 0.00001 2.05544 R13 2.04966 0.00002 0.00001 0.00004 0.00005 2.04971 R14 4.47865 0.00076 0.00000 0.00000 0.00000 4.47865 R15 2.04542 0.00000 0.00001 -0.00001 0.00000 2.04543 R16 2.04780 0.00000 0.00002 -0.00002 0.00000 2.04780 R17 3.95048 0.00167 0.00000 0.00000 0.00000 3.95048 R18 2.04794 0.00002 0.00000 0.00006 0.00006 2.04800 R19 2.69581 -0.00002 -0.00006 0.00001 -0.00004 2.69577 R20 2.74119 0.00002 0.00000 0.00005 0.00005 2.74124 A1 2.10894 0.00000 0.00004 -0.00001 0.00003 2.10897 A2 2.12157 0.00001 0.00003 0.00005 0.00007 2.12164 A3 2.05267 -0.00001 -0.00007 -0.00003 -0.00010 2.05257 A4 2.12308 0.00000 -0.00004 0.00001 -0.00004 2.12305 A5 2.11880 0.00001 0.00006 0.00001 0.00008 2.11888 A6 2.04113 0.00000 -0.00002 -0.00002 -0.00004 2.04109 A7 2.05026 0.00000 0.00002 -0.00002 0.00000 2.05026 A8 2.10286 0.00001 0.00000 0.00002 0.00002 2.10288 A9 2.12372 -0.00001 -0.00002 0.00002 0.00001 2.12373 A10 2.06111 0.00000 -0.00001 0.00001 0.00000 2.06111 A11 2.11174 -0.00005 -0.00010 -0.00006 -0.00016 2.11158 A12 2.10291 0.00005 0.00010 0.00009 0.00019 2.10310 A13 2.12452 0.00000 -0.00005 0.00003 -0.00001 2.12451 A14 2.04106 -0.00001 -0.00006 -0.00003 -0.00010 2.04097 A15 2.11756 0.00001 0.00011 0.00000 0.00011 2.11766 A16 2.09806 0.00000 0.00004 -0.00001 0.00003 2.09808 A17 2.05765 -0.00001 -0.00008 -0.00002 -0.00010 2.05755 A18 2.12748 0.00001 0.00004 0.00003 0.00007 2.12755 A19 2.14996 0.00000 -0.00006 0.00002 -0.00004 2.14992 A20 2.12901 0.00001 0.00009 0.00004 0.00012 2.12913 A21 1.94966 -0.00001 -0.00001 -0.00003 -0.00003 1.94963 A22 2.13248 0.00002 0.00009 0.00004 0.00013 2.13261 A23 1.67167 -0.00003 0.00017 0.00010 0.00026 1.67193 A24 2.16576 -0.00001 -0.00001 -0.00001 -0.00002 2.16574 A25 1.73263 0.00004 0.00041 0.00004 0.00044 1.73307 A26 1.97691 -0.00001 -0.00008 -0.00005 -0.00013 1.97678 A27 1.42105 -0.00002 -0.00059 0.00003 -0.00056 1.42049 A28 2.13087 -0.00007 0.00010 -0.00016 -0.00006 2.13081 A29 2.25583 -0.00001 0.00006 -0.00010 -0.00004 2.25580 D1 -0.01916 0.00000 -0.00028 0.00014 -0.00014 -0.01930 D2 -3.14049 -0.00001 -0.00021 -0.00009 -0.00030 -3.14078 D3 3.12287 0.00000 -0.00020 0.00016 -0.00004 3.12283 D4 0.00154 0.00000 -0.00014 -0.00006 -0.00020 0.00134 D5 0.00557 0.00000 -0.00014 -0.00019 -0.00033 0.00525 D6 -3.13449 0.00000 -0.00013 -0.00015 -0.00027 -3.13476 D7 -3.13644 0.00000 -0.00021 -0.00021 -0.00042 -3.13686 D8 0.00668 0.00000 -0.00019 -0.00017 -0.00037 0.00631 D9 0.00832 0.00000 0.00053 0.00016 0.00069 0.00901 D10 3.03116 0.00000 0.00059 0.00035 0.00093 3.03209 D11 3.13050 0.00001 0.00047 0.00037 0.00084 3.13134 D12 -0.12985 0.00000 0.00053 0.00056 0.00109 -0.12876 D13 0.01492 0.00000 -0.00039 -0.00039 -0.00078 0.01414 D14 3.02648 0.00000 -0.00044 -0.00009 -0.00052 3.02596 D15 -3.00641 0.00000 -0.00045 -0.00058 -0.00103 -3.00743 D16 0.00516 0.00000 -0.00049 -0.00028 -0.00077 0.00439 D17 2.79419 0.00001 0.00018 0.00007 0.00025 2.79444 D18 0.03058 0.00001 0.00011 -0.00002 0.00009 0.03067 D19 -0.47124 0.00000 0.00023 0.00027 0.00050 -0.47074 D20 3.04834 0.00000 0.00017 0.00018 0.00034 3.04868 D21 -0.02876 0.00000 0.00000 0.00035 0.00035 -0.02841 D22 3.12346 0.00000 0.00007 0.00016 0.00024 3.12370 D23 -3.04101 0.00000 0.00006 0.00006 0.00013 -3.04088 D24 0.11121 0.00001 0.00013 -0.00013 0.00001 0.11122 D25 -2.91136 0.00001 -0.00026 -0.00005 -0.00031 -2.91166 D26 -1.08267 0.00004 0.00037 0.00008 0.00045 -1.08222 D27 0.37532 0.00000 -0.00023 0.00018 -0.00005 0.37527 D28 0.09710 0.00001 -0.00031 0.00025 -0.00006 0.09705 D29 1.92579 0.00004 0.00032 0.00038 0.00070 1.92649 D30 -2.89940 0.00000 -0.00028 0.00048 0.00020 -2.89921 D31 0.01885 0.00000 0.00027 -0.00006 0.00021 0.01906 D32 -3.12433 0.00000 0.00026 -0.00011 0.00015 -3.12418 D33 -3.13383 0.00000 0.00020 0.00013 0.00033 -3.13350 D34 0.00617 0.00000 0.00018 0.00009 0.00027 0.00644 D35 0.97450 0.00000 -0.00013 0.00002 -0.00011 0.97439 D36 3.13841 0.00001 0.00011 0.00009 0.00020 3.13861 D37 -1.18400 0.00000 -0.00008 0.00004 -0.00004 -1.18404 D38 1.83565 0.00001 0.00025 0.00003 0.00028 1.83593 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002509 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-5.960931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838353 -0.954298 -0.377659 2 6 0 1.659806 -1.503505 -0.001529 3 6 0 0.544536 -0.681053 0.465442 4 6 0 0.743210 0.766673 0.501697 5 6 0 2.028394 1.295608 0.054791 6 6 0 3.030009 0.481737 -0.352999 7 1 0 -1.429175 -0.777857 1.343974 8 1 0 3.674717 -1.569890 -0.709184 9 1 0 1.505892 -2.581755 -0.015757 10 6 0 -0.676858 -1.245810 0.718254 11 6 0 -0.291019 1.612364 0.796614 12 1 0 2.150160 2.379257 0.073496 13 1 0 3.994090 0.871904 -0.671417 14 1 0 -0.228813 2.681051 0.628286 15 8 0 -3.129047 -0.922444 -0.906279 16 8 0 -1.472965 1.080340 -0.843556 17 16 0 -1.863335 -0.293230 -1.098822 18 1 0 -1.185607 1.314619 1.331015 19 1 0 -0.850480 -2.308741 0.610518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353542 0.000000 3 C 2.459081 1.462298 0.000000 4 C 2.850374 2.499419 1.461744 0.000000 5 C 2.430046 2.823838 2.505525 1.459862 0.000000 6 C 1.448977 2.437657 2.863477 2.457874 1.353481 7 H 4.605101 3.446556 2.162574 2.795400 4.232734 8 H 1.090122 2.136598 3.459453 3.939479 3.391918 9 H 2.134254 1.089272 2.183673 3.472954 3.913045 10 C 3.693604 2.458555 1.369185 2.472565 3.770594 11 C 4.214219 3.761833 2.463247 1.368137 2.455670 12 H 3.433619 3.914322 3.478095 2.182497 1.090630 13 H 2.181063 3.397087 3.950133 3.457672 2.137958 14 H 4.861604 4.634011 3.453741 2.150743 2.709859 15 O 5.990853 4.908087 3.928753 4.453076 5.695841 16 O 4.790018 4.147231 2.980988 2.611422 3.621172 17 S 4.802390 3.883470 2.897442 3.237149 4.358989 18 H 4.925424 4.220648 2.779445 2.169872 3.458166 19 H 4.051975 2.706389 2.148601 3.465524 4.646297 6 7 8 9 10 6 C 0.000000 7 H 4.934634 0.000000 8 H 2.179836 5.558102 0.000000 9 H 3.438262 3.703719 2.491689 0.000000 10 C 4.227631 1.084660 4.591167 2.662314 0.000000 11 C 3.691769 2.703361 5.302945 4.634595 2.885164 12 H 2.134623 4.938940 4.304953 5.003467 4.642074 13 H 1.087692 6.016255 2.462880 4.306829 5.313535 14 H 4.052138 3.730566 5.924261 5.578630 3.953363 15 O 6.341279 2.823846 6.837342 5.002899 2.959207 16 O 4.568999 2.870558 5.791408 4.792680 2.912733 17 S 5.010154 2.527966 5.696639 4.214506 2.370000 18 H 4.615302 2.106643 6.008790 4.923382 2.681435 19 H 4.875790 1.793447 4.771261 2.453416 1.082392 11 12 13 14 15 11 C 0.000000 12 H 2.659019 0.000000 13 H 4.589723 2.495413 0.000000 14 H 1.083649 2.461379 4.774427 0.000000 15 O 4.168873 6.303271 7.349417 4.873543 0.000000 16 O 2.090503 3.956666 5.473735 2.505296 2.599555 17 S 3.113863 4.962324 5.987457 3.808006 1.426538 18 H 1.083755 3.720504 5.570906 1.810089 3.713070 19 H 3.965185 5.591919 5.935463 5.028400 3.068282 16 17 18 19 16 O 0.000000 17 S 1.450602 0.000000 18 H 2.205951 2.991421 0.000000 19 H 3.740012 2.830194 3.709468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713251 -1.144026 -0.456144 2 6 0 1.564457 -1.556544 0.128816 3 6 0 0.586287 -0.604870 0.653997 4 6 0 0.888182 0.818538 0.514475 5 6 0 2.130865 1.195571 -0.152445 6 6 0 3.005764 0.267295 -0.604955 7 1 0 -1.245267 -0.456212 1.794189 8 1 0 3.449523 -1.854814 -0.831712 9 1 0 1.335546 -2.615012 0.246117 10 6 0 -0.623337 -1.040618 1.124742 11 6 0 -0.032675 1.770700 0.856831 12 1 0 2.329038 2.262477 -0.261583 13 1 0 3.939883 0.545114 -1.087979 14 1 0 0.079195 2.810479 0.572854 15 8 0 -3.252159 -0.665836 -0.181298 16 8 0 -1.468754 1.189828 -0.546902 17 16 0 -1.985769 -0.164256 -0.605192 18 1 0 -0.861206 1.598713 1.533943 19 1 0 -0.883869 -2.090861 1.150943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967022 0.6902334 0.5918545 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1214558103 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000000 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.376464550845E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9999 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 -0.000007290 -0.000017539 0.000005174 2 6 0.000010330 0.000013725 -0.000009466 3 6 -0.000005274 -0.000001560 0.000010393 4 6 0.000005748 0.000011190 -0.000000477 5 6 -0.000014962 -0.000013761 -0.000003389 6 6 0.000006845 0.000009121 -0.000004632 7 1 -0.000006680 -0.000001619 0.000002038 8 1 -0.000002252 0.000001625 -0.000002465 9 1 0.000002039 -0.000002411 0.000001566 10 6 0.000385977 -0.000307984 0.000561915 11 6 0.000974988 0.000439998 0.001328825 12 1 0.000003131 0.000005526 0.000005367 13 1 0.000000717 -0.000002048 0.000002774 14 1 -0.000003169 -0.000008114 0.000002438 15 8 -0.000004377 0.000000557 0.000001856 16 8 -0.000968807 -0.000439588 -0.001342934 17 16 -0.000364284 0.000309302 -0.000568663 18 1 -0.000009261 -0.000000901 0.000003480 19 1 -0.000003418 0.000004481 0.000006200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342934 RMS 0.000349402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685539 RMS 0.000199048 Search for a local minimum. Step number 17 out of a maximum of 97 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 8 9 10 11 12 13 14 15 16 17 DE= -6.57D-08 DEPred=-5.96D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.01D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00612 0.00762 0.01542 0.01670 0.01877 Eigenvalues --- 0.02029 0.02091 0.02118 0.02150 0.02182 Eigenvalues --- 0.02582 0.02703 0.04122 0.04359 0.05159 Eigenvalues --- 0.10291 0.11921 0.14217 0.14383 0.15944 Eigenvalues --- 0.16004 0.16019 0.16024 0.16200 0.20830 Eigenvalues --- 0.21999 0.22439 0.22920 0.24349 0.25893 Eigenvalues --- 0.31400 0.32269 0.32775 0.32994 0.34796 Eigenvalues --- 0.34905 0.34982 0.35010 0.35348 0.38718 Eigenvalues --- 0.41552 0.43502 0.45244 0.45967 0.46564 Eigenvalues --- 0.51395 0.65011 0.67693 0.883451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.12030168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03797 0.00374 -0.06774 0.01591 0.01012 Iteration 1 RMS(Cart)= 0.00014617 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 -0.00001 -0.00001 -0.00002 -0.00003 2.55779 R2 2.73817 0.00001 0.00001 0.00000 0.00002 2.73819 R3 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R4 2.76334 0.00000 0.00000 0.00001 0.00001 2.76335 R5 2.05843 0.00000 0.00000 0.00001 0.00000 2.05843 R6 2.76230 0.00000 0.00004 0.00000 0.00003 2.76233 R7 2.58738 0.00000 0.00000 0.00001 0.00000 2.58739 R8 2.75874 -0.00001 0.00000 -0.00002 -0.00001 2.75873 R9 2.58540 -0.00001 0.00001 0.00000 0.00000 2.58541 R10 2.55771 0.00001 -0.00001 0.00001 0.00000 2.55771 R11 2.06099 0.00001 0.00000 0.00001 0.00001 2.06101 R12 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R13 2.04971 0.00001 0.00001 0.00001 0.00002 2.04973 R14 4.47865 0.00077 0.00000 0.00000 0.00000 4.47865 R15 2.04543 0.00000 0.00000 -0.00001 -0.00001 2.04541 R16 2.04780 -0.00001 0.00000 -0.00002 -0.00002 2.04778 R17 3.95048 0.00169 0.00000 0.00000 0.00000 3.95048 R18 2.04800 0.00001 0.00001 0.00002 0.00003 2.04803 R19 2.69577 0.00000 -0.00001 0.00001 0.00000 2.69577 R20 2.74124 -0.00001 0.00000 -0.00001 -0.00002 2.74122 A1 2.10897 0.00000 0.00000 -0.00001 -0.00001 2.10897 A2 2.12164 0.00000 0.00001 0.00000 0.00002 2.12166 A3 2.05257 0.00000 -0.00002 0.00001 -0.00001 2.05256 A4 2.12305 0.00000 0.00000 0.00002 0.00002 2.12307 A5 2.11888 0.00000 0.00001 -0.00003 -0.00002 2.11886 A6 2.04109 0.00000 -0.00001 0.00000 -0.00001 2.04108 A7 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 A8 2.10288 0.00001 0.00000 -0.00001 -0.00001 2.10287 A9 2.12373 0.00000 0.00000 0.00002 0.00002 2.12375 A10 2.06111 0.00000 -0.00001 0.00000 -0.00001 2.06110 A11 2.11158 -0.00002 -0.00002 0.00001 -0.00002 2.11156 A12 2.10310 0.00002 0.00003 0.00000 0.00003 2.10312 A13 2.12451 0.00000 0.00000 0.00002 0.00002 2.12453 A14 2.04097 0.00000 -0.00002 0.00000 -0.00002 2.04095 A15 2.11766 0.00000 0.00001 -0.00002 0.00000 2.11766 A16 2.09808 0.00000 0.00000 -0.00001 -0.00001 2.09807 A17 2.05755 0.00000 -0.00002 0.00000 -0.00001 2.05754 A18 2.12755 0.00000 0.00001 0.00001 0.00003 2.12757 A19 2.14992 0.00000 0.00000 0.00001 0.00001 2.14993 A20 2.12913 0.00000 0.00003 0.00001 0.00004 2.12917 A21 1.94963 -0.00001 -0.00002 -0.00004 -0.00007 1.94956 A22 2.13261 0.00001 0.00003 0.00000 0.00004 2.13264 A23 1.67193 -0.00004 -0.00001 0.00003 0.00001 1.67195 A24 2.16574 0.00000 -0.00002 0.00002 0.00000 2.16574 A25 1.73307 0.00004 0.00003 -0.00002 0.00001 1.73308 A26 1.97678 0.00000 -0.00002 -0.00002 -0.00004 1.97674 A27 1.42049 0.00000 -0.00002 -0.00002 -0.00004 1.42045 A28 2.13081 -0.00007 0.00000 -0.00008 -0.00008 2.13073 A29 2.25580 -0.00001 0.00000 -0.00004 -0.00004 2.25575 D1 -0.01930 0.00000 0.00001 -0.00003 -0.00002 -0.01932 D2 -3.14078 0.00000 0.00002 0.00001 0.00003 -3.14076 D3 3.12283 0.00000 0.00001 -0.00001 0.00000 3.12283 D4 0.00134 0.00000 0.00002 0.00002 0.00005 0.00139 D5 0.00525 0.00000 -0.00001 -0.00008 -0.00009 0.00515 D6 -3.13476 0.00000 -0.00002 -0.00011 -0.00014 -3.13490 D7 -3.13686 0.00000 -0.00002 -0.00009 -0.00011 -3.13697 D8 0.00631 0.00000 -0.00003 -0.00013 -0.00015 0.00616 D9 0.00901 0.00000 0.00000 0.00015 0.00015 0.00916 D10 3.03209 -0.00001 0.00002 0.00006 0.00008 3.03217 D11 3.13134 0.00000 0.00000 0.00011 0.00011 3.13145 D12 -0.12876 -0.00001 0.00001 0.00002 0.00003 -0.12873 D13 0.01414 0.00000 -0.00002 -0.00016 -0.00018 0.01396 D14 3.02596 0.00000 -0.00002 -0.00016 -0.00018 3.02578 D15 -3.00743 0.00001 -0.00003 -0.00007 -0.00010 -3.00753 D16 0.00439 0.00001 -0.00003 -0.00007 -0.00010 0.00428 D17 2.79444 0.00001 0.00005 0.00001 0.00006 2.79450 D18 0.03067 0.00001 0.00004 0.00009 0.00013 0.03081 D19 -0.47074 0.00000 0.00007 -0.00009 -0.00002 -0.47076 D20 3.04868 0.00000 0.00005 0.00000 0.00005 3.04873 D21 -0.02841 -0.00001 0.00001 0.00006 0.00008 -0.02833 D22 3.12370 0.00000 0.00002 0.00017 0.00019 3.12388 D23 -3.04088 0.00000 0.00002 0.00006 0.00008 -3.04080 D24 0.11122 0.00001 0.00003 0.00016 0.00019 0.11141 D25 -2.91166 0.00002 -0.00004 0.00002 -0.00002 -2.91168 D26 -1.08222 0.00003 0.00000 0.00001 0.00001 -1.08221 D27 0.37527 0.00000 -0.00003 0.00000 -0.00003 0.37525 D28 0.09705 0.00001 -0.00005 0.00002 -0.00002 0.09702 D29 1.92649 0.00003 -0.00001 0.00002 0.00001 1.92650 D30 -2.89921 0.00000 -0.00004 0.00001 -0.00003 -2.89924 D31 0.01906 0.00000 0.00000 0.00006 0.00006 0.01912 D32 -3.12418 0.00000 0.00001 0.00010 0.00011 -3.12407 D33 -3.13350 0.00000 0.00000 -0.00005 -0.00005 -3.13355 D34 0.00644 0.00000 0.00001 -0.00002 -0.00001 0.00643 D35 0.97439 0.00000 0.00003 0.00020 0.00024 0.97463 D36 3.13861 0.00000 0.00007 0.00021 0.00028 3.13889 D37 -1.18404 0.00000 0.00005 0.00019 0.00024 -1.18380 D38 1.83593 0.00000 0.00001 -0.00024 -0.00023 1.83570 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-5.324723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.449 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4617 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3692 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4599 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3681 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3535 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0847 -DE/DX = 0.0 ! ! R14 R(10,17) 2.37 -DE/DX = 0.0008 ! ! R15 R(10,19) 1.0824 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0905 -DE/DX = 0.0017 ! ! R18 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4265 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4506 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8352 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5612 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4028 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4713 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4861 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6808 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.093 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9846 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4986 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7253 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3332 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2113 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8892 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8995 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.1815 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.9902 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.7054 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1895 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.7946 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0878 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.2977 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.2611 -DE/DX = 0.0 ! ! A27 A(16,11,18) 81.388 -DE/DX = 0.0 ! ! A28 A(11,16,17) 122.0864 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 129.2476 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.106 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9537 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9248 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0771 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3006 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6086 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.729 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3618 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5161 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.726 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4128 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.3773 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8103 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.3748 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.3133 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2512 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.1095 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.7575 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9713 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6767 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6277 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9747 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.2298 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.3725 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.8259 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -62.0067 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5015 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.5603 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3795 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -166.1123 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.0922 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.5364 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3691 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 55.8286 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 179.8291 -DE/DX = 0.0 ! ! D37 D(18,11,16,17) -67.8405 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) 105.1909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838353 -0.954298 -0.377659 2 6 0 1.659806 -1.503505 -0.001529 3 6 0 0.544536 -0.681053 0.465442 4 6 0 0.743210 0.766673 0.501697 5 6 0 2.028394 1.295608 0.054791 6 6 0 3.030009 0.481737 -0.352999 7 1 0 -1.429175 -0.777857 1.343974 8 1 0 3.674717 -1.569890 -0.709184 9 1 0 1.505892 -2.581755 -0.015757 10 6 0 -0.676858 -1.245810 0.718254 11 6 0 -0.291019 1.612364 0.796614 12 1 0 2.150160 2.379257 0.073496 13 1 0 3.994090 0.871904 -0.671417 14 1 0 -0.228813 2.681051 0.628286 15 8 0 -3.129047 -0.922444 -0.906279 16 8 0 -1.472965 1.080340 -0.843556 17 16 0 -1.863335 -0.293230 -1.098822 18 1 0 -1.185607 1.314619 1.331015 19 1 0 -0.850480 -2.308741 0.610518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353542 0.000000 3 C 2.459081 1.462298 0.000000 4 C 2.850374 2.499419 1.461744 0.000000 5 C 2.430046 2.823838 2.505525 1.459862 0.000000 6 C 1.448977 2.437657 2.863477 2.457874 1.353481 7 H 4.605101 3.446556 2.162574 2.795400 4.232734 8 H 1.090122 2.136598 3.459453 3.939479 3.391918 9 H 2.134254 1.089272 2.183673 3.472954 3.913045 10 C 3.693604 2.458555 1.369185 2.472565 3.770594 11 C 4.214219 3.761833 2.463247 1.368137 2.455670 12 H 3.433619 3.914322 3.478095 2.182497 1.090630 13 H 2.181063 3.397087 3.950133 3.457672 2.137958 14 H 4.861604 4.634011 3.453741 2.150743 2.709859 15 O 5.990853 4.908087 3.928753 4.453076 5.695841 16 O 4.790018 4.147231 2.980988 2.611422 3.621172 17 S 4.802390 3.883470 2.897442 3.237149 4.358989 18 H 4.925424 4.220648 2.779445 2.169872 3.458166 19 H 4.051975 2.706389 2.148601 3.465524 4.646297 6 7 8 9 10 6 C 0.000000 7 H 4.934634 0.000000 8 H 2.179836 5.558102 0.000000 9 H 3.438262 3.703719 2.491689 0.000000 10 C 4.227631 1.084660 4.591167 2.662314 0.000000 11 C 3.691769 2.703361 5.302945 4.634595 2.885164 12 H 2.134623 4.938940 4.304953 5.003467 4.642074 13 H 1.087692 6.016255 2.462880 4.306829 5.313535 14 H 4.052138 3.730566 5.924261 5.578630 3.953363 15 O 6.341279 2.823846 6.837342 5.002899 2.959207 16 O 4.568999 2.870558 5.791408 4.792680 2.912733 17 S 5.010154 2.527966 5.696639 4.214506 2.370000 18 H 4.615302 2.106643 6.008790 4.923382 2.681435 19 H 4.875790 1.793447 4.771261 2.453416 1.082392 11 12 13 14 15 11 C 0.000000 12 H 2.659019 0.000000 13 H 4.589723 2.495413 0.000000 14 H 1.083649 2.461379 4.774427 0.000000 15 O 4.168873 6.303271 7.349417 4.873543 0.000000 16 O 2.090503 3.956666 5.473735 2.505296 2.599555 17 S 3.113863 4.962324 5.987457 3.808006 1.426538 18 H 1.083755 3.720504 5.570906 1.810089 3.713070 19 H 3.965185 5.591919 5.935463 5.028400 3.068282 16 17 18 19 16 O 0.000000 17 S 1.450602 0.000000 18 H 2.205951 2.991421 0.000000 19 H 3.740012 2.830194 3.709468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713251 -1.144026 -0.456144 2 6 0 1.564457 -1.556544 0.128816 3 6 0 0.586287 -0.604870 0.653997 4 6 0 0.888182 0.818538 0.514475 5 6 0 2.130865 1.195571 -0.152445 6 6 0 3.005764 0.267295 -0.604955 7 1 0 -1.245267 -0.456212 1.794189 8 1 0 3.449523 -1.854814 -0.831712 9 1 0 1.335546 -2.615012 0.246117 10 6 0 -0.623337 -1.040618 1.124742 11 6 0 -0.032675 1.770700 0.856831 12 1 0 2.329038 2.262477 -0.261583 13 1 0 3.939883 0.545114 -1.087979 14 1 0 0.079195 2.810479 0.572854 15 8 0 -3.252159 -0.665836 -0.181298 16 8 0 -1.468754 1.189828 -0.546902 17 16 0 -1.985769 -0.164256 -0.605192 18 1 0 -0.861206 1.598713 1.533943 19 1 0 -0.883869 -2.090861 1.150943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967022 0.6902334 0.5918545 ********************************************************************** 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 -- -1.17013 -1.10134 -1.08262 -1.01831 -0.99232 Alpha occ. eigenvalues -- -0.90556 -0.84811 -0.77525 -0.74699 -0.71685 Alpha occ. eigenvalues -- -0.63653 -0.61329 -0.59376 -0.56081 -0.54473 Alpha occ. eigenvalues -- -0.54055 -0.53129 -0.51924 -0.51250 -0.49663 Alpha occ. eigenvalues -- -0.48196 -0.45728 -0.44360 -0.43562 -0.42826 Alpha occ. eigenvalues -- -0.40148 -0.38100 -0.34406 -0.31334 Alpha virt. eigenvalues -- -0.03815 -0.01320 0.02268 0.03103 0.04047 Alpha virt. eigenvalues -- 0.08907 0.10145 0.13870 0.14031 0.15586 Alpha virt. eigenvalues -- 0.16561 0.18037 0.18649 0.19052 0.20371 Alpha virt. eigenvalues -- 0.20645 0.21044 0.21195 0.21282 0.22017 Alpha virt. eigenvalues -- 0.22141 0.22290 0.23450 0.28074 0.29013 Alpha virt. eigenvalues -- 0.29582 0.30146 0.33253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135387 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072781 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218968 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858620 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856404 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845792 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851990 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629129 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.635736 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.805239 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851770 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823778 Mulliken charges: 1 1 C -0.057626 2 C -0.257237 3 C 0.199736 4 C -0.135387 5 C -0.072781 6 C -0.218968 7 H 0.177595 8 H 0.141380 9 H 0.160253 10 C -0.536966 11 C -0.100161 12 H 0.143596 13 H 0.154208 14 H 0.148010 15 O -0.629129 16 O -0.635736 17 S 1.194761 18 H 0.148230 19 H 0.176222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083753 2 C -0.096984 3 C 0.199736 4 C -0.135387 5 C 0.070815 6 C -0.064760 10 C -0.183149 11 C 0.196079 15 O -0.629129 16 O -0.635736 17 S 1.194761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7324 Y= 0.5571 Z= -0.4169 Tot= 2.8196 N-N= 3.371214558103D+02 E-N=-6.027582872948D+02 KE=-3.430535289071D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-20 16|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.8383531921,-0.9542978925,-0.377659 4836|C,1.6598063102,-1.5035049333,-0.0015286109|C,0.5445360073,-0.6810 526619,0.465441709|C,0.7432098918,0.7666728955,0.5016974673|C,2.028394 3492,1.2956076418,0.0547906679|C,3.0300091857,0.4817365244,-0.35299852 98|H,-1.4291751742,-0.7778567252,1.3439742865|H,3.6747174231,-1.569889 5133,-0.7091839385|H,1.5058921835,-2.581754574,-0.0157570322|C,-0.6768 577603,-1.2458098322,0.7182540089|C,-0.2910189615,1.6123641404,0.79661 37556|H,2.1501603974,2.3792571746,0.0734963416|H,3.9940904086,0.871903 7134,-0.6714170602|H,-0.228812967,2.6810512176,0.6282858854|O,-3.12904 71012,-0.9224440665,-0.9062785441|O,-1.4729650113,1.0803403676,-0.8435 559835|S,-1.8633345368,-0.2932302679,-1.0988219425|H,-1.1856071351,1.3 146185011,1.3310146242|H,-0.8504801614,-2.3087405196,0.610517929||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0037646|RMSD=7.117e-009|RMSF=3.49 4e-004|Dipole=1.0653439,0.3090202,0.0105472|PG=C01 [X(C8H8O2S1)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:49:19 2016. 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8383531921,-0.9542978925,-0.3776594836 C,0,1.6598063102,-1.5035049333,-0.0015286109 C,0,0.5445360073,-0.6810526619,0.465441709 C,0,0.7432098918,0.7666728955,0.5016974673 C,0,2.0283943492,1.2956076418,0.0547906679 C,0,3.0300091857,0.4817365244,-0.3529985298 H,0,-1.4291751742,-0.7778567252,1.3439742865 H,0,3.6747174231,-1.5698895133,-0.7091839385 H,0,1.5058921835,-2.581754574,-0.0157570322 C,0,-0.6768577603,-1.2458098322,0.7182540089 C,0,-0.2910189615,1.6123641404,0.7966137556 H,0,2.1501603974,2.3792571746,0.0734963416 H,0,3.9940904086,0.8719037134,-0.6714170602 H,0,-0.228812967,2.6810512176,0.6282858854 O,0,-3.1290471012,-0.9224440665,-0.9062785441 O,0,-1.4729650113,1.0803403676,-0.8435559835 S,0,-1.8633345368,-0.2932302679,-1.0988219425 H,0,-1.1856071351,1.3146185011,1.3310146242 H,0,-0.8504801614,-2.3087405196,0.610517929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.449 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4623 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4617 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3692 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4599 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3681 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3535 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.37 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0905 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4265 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4506 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8352 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5612 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6036 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6417 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4028 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.946 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4713 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4861 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6808 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.093 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9846 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4986 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7253 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9387 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3332 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2113 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8892 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8995 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1815 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9902 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7054 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1895 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.7946 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0878 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.2977 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.2611 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 81.388 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 122.0864 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 129.2476 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9537 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9248 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0771 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6086 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.729 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3618 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5161 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.726 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4128 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.3773 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8103 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.3748 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.3133 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2512 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.1095 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.7575 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9713 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6767 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6277 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9747 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.2298 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.3725 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.8259 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -62.0067 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.5603 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3795 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -166.1123 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0922 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5364 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3691 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) 55.8286 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 179.8291 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,17) -67.8405 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) 105.1909 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838353 -0.954298 -0.377659 2 6 0 1.659806 -1.503505 -0.001529 3 6 0 0.544536 -0.681053 0.465442 4 6 0 0.743210 0.766673 0.501697 5 6 0 2.028394 1.295608 0.054791 6 6 0 3.030009 0.481737 -0.352999 7 1 0 -1.429175 -0.777857 1.343974 8 1 0 3.674717 -1.569890 -0.709184 9 1 0 1.505892 -2.581755 -0.015757 10 6 0 -0.676858 -1.245810 0.718254 11 6 0 -0.291019 1.612364 0.796614 12 1 0 2.150160 2.379257 0.073496 13 1 0 3.994090 0.871904 -0.671417 14 1 0 -0.228813 2.681051 0.628286 15 8 0 -3.129047 -0.922444 -0.906279 16 8 0 -1.472965 1.080340 -0.843556 17 16 0 -1.863335 -0.293230 -1.098822 18 1 0 -1.185607 1.314619 1.331015 19 1 0 -0.850480 -2.308741 0.610518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353542 0.000000 3 C 2.459081 1.462298 0.000000 4 C 2.850374 2.499419 1.461744 0.000000 5 C 2.430046 2.823838 2.505525 1.459862 0.000000 6 C 1.448977 2.437657 2.863477 2.457874 1.353481 7 H 4.605101 3.446556 2.162574 2.795400 4.232734 8 H 1.090122 2.136598 3.459453 3.939479 3.391918 9 H 2.134254 1.089272 2.183673 3.472954 3.913045 10 C 3.693604 2.458555 1.369185 2.472565 3.770594 11 C 4.214219 3.761833 2.463247 1.368137 2.455670 12 H 3.433619 3.914322 3.478095 2.182497 1.090630 13 H 2.181063 3.397087 3.950133 3.457672 2.137958 14 H 4.861604 4.634011 3.453741 2.150743 2.709859 15 O 5.990853 4.908087 3.928753 4.453076 5.695841 16 O 4.790018 4.147231 2.980988 2.611422 3.621172 17 S 4.802390 3.883470 2.897442 3.237149 4.358989 18 H 4.925424 4.220648 2.779445 2.169872 3.458166 19 H 4.051975 2.706389 2.148601 3.465524 4.646297 6 7 8 9 10 6 C 0.000000 7 H 4.934634 0.000000 8 H 2.179836 5.558102 0.000000 9 H 3.438262 3.703719 2.491689 0.000000 10 C 4.227631 1.084660 4.591167 2.662314 0.000000 11 C 3.691769 2.703361 5.302945 4.634595 2.885164 12 H 2.134623 4.938940 4.304953 5.003467 4.642074 13 H 1.087692 6.016255 2.462880 4.306829 5.313535 14 H 4.052138 3.730566 5.924261 5.578630 3.953363 15 O 6.341279 2.823846 6.837342 5.002899 2.959207 16 O 4.568999 2.870558 5.791408 4.792680 2.912733 17 S 5.010154 2.527966 5.696639 4.214506 2.370000 18 H 4.615302 2.106643 6.008790 4.923382 2.681435 19 H 4.875790 1.793447 4.771261 2.453416 1.082392 11 12 13 14 15 11 C 0.000000 12 H 2.659019 0.000000 13 H 4.589723 2.495413 0.000000 14 H 1.083649 2.461379 4.774427 0.000000 15 O 4.168873 6.303271 7.349417 4.873543 0.000000 16 O 2.090503 3.956666 5.473735 2.505296 2.599555 17 S 3.113863 4.962324 5.987457 3.808006 1.426538 18 H 1.083755 3.720504 5.570906 1.810089 3.713070 19 H 3.965185 5.591919 5.935463 5.028400 3.068282 16 17 18 19 16 O 0.000000 17 S 1.450602 0.000000 18 H 2.205951 2.991421 0.000000 19 H 3.740012 2.830194 3.709468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713251 -1.144026 -0.456144 2 6 0 1.564457 -1.556544 0.128816 3 6 0 0.586287 -0.604870 0.653997 4 6 0 0.888182 0.818538 0.514475 5 6 0 2.130865 1.195571 -0.152445 6 6 0 3.005764 0.267295 -0.604955 7 1 0 -1.245267 -0.456212 1.794189 8 1 0 3.449523 -1.854814 -0.831712 9 1 0 1.335546 -2.615012 0.246117 10 6 0 -0.623337 -1.040618 1.124742 11 6 0 -0.032675 1.770700 0.856831 12 1 0 2.329038 2.262477 -0.261583 13 1 0 3.939883 0.545114 -1.087979 14 1 0 0.079195 2.810479 0.572854 15 8 0 -3.252159 -0.665836 -0.181298 16 8 0 -1.468754 1.189828 -0.546902 17 16 0 -1.985769 -0.164256 -0.605192 18 1 0 -0.861206 1.598713 1.533943 19 1 0 -0.883869 -2.090861 1.150943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967022 0.6902334 0.5918545 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1214558103 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: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\DA_TS_minimum_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.376464550726E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.18D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.21D-02 Max=7.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.86D-02 Max=2.60D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.38D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.59D-03 Max=1.90D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.94D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.47D-05 Max=4.44D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.09D-05 Max=9.49D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.44D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.52D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.07D-07 Max=7.29D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.16D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.97D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.28 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 -- -1.17013 -1.10134 -1.08262 -1.01831 -0.99232 Alpha occ. eigenvalues -- -0.90556 -0.84811 -0.77525 -0.74699 -0.71685 Alpha occ. eigenvalues -- -0.63653 -0.61329 -0.59376 -0.56081 -0.54473 Alpha occ. eigenvalues -- -0.54055 -0.53129 -0.51924 -0.51250 -0.49663 Alpha occ. eigenvalues -- -0.48196 -0.45728 -0.44360 -0.43562 -0.42826 Alpha occ. eigenvalues -- -0.40148 -0.38100 -0.34406 -0.31334 Alpha virt. eigenvalues -- -0.03815 -0.01320 0.02268 0.03103 0.04047 Alpha virt. eigenvalues -- 0.08907 0.10145 0.13870 0.14031 0.15586 Alpha virt. eigenvalues -- 0.16561 0.18037 0.18649 0.19052 0.20371 Alpha virt. eigenvalues -- 0.20645 0.21044 0.21195 0.21282 0.22017 Alpha virt. eigenvalues -- 0.22141 0.22290 0.23450 0.28074 0.29013 Alpha virt. eigenvalues -- 0.29582 0.30146 0.33253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135387 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072781 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218968 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858620 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856404 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845792 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851990 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629129 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.635736 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.805239 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851770 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823778 Mulliken charges: 1 1 C -0.057626 2 C -0.257237 3 C 0.199736 4 C -0.135387 5 C -0.072781 6 C -0.218968 7 H 0.177595 8 H 0.141380 9 H 0.160253 10 C -0.536966 11 C -0.100161 12 H 0.143596 13 H 0.154208 14 H 0.148010 15 O -0.629129 16 O -0.635736 17 S 1.194761 18 H 0.148230 19 H 0.176222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083753 2 C -0.096984 3 C 0.199736 4 C -0.135387 5 C 0.070815 6 C -0.064760 10 C -0.183149 11 C 0.196079 15 O -0.629129 16 O -0.635736 17 S 1.194761 APT charges: 1 1 C 0.109225 2 C -0.399709 3 C 0.471963 4 C -0.416330 5 C 0.033437 6 C -0.430448 7 H 0.185444 8 H 0.172859 9 H 0.183504 10 C -0.869057 11 C 0.019471 12 H 0.161518 13 H 0.200211 14 H 0.187791 15 O -0.826155 16 O -0.537225 17 S 1.393769 18 H 0.131453 19 H 0.228277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.282084 2 C -0.216205 3 C 0.471963 4 C -0.416330 5 C 0.194954 6 C -0.230237 10 C -0.455336 11 C 0.338715 15 O -0.826155 16 O -0.537225 17 S 1.393769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7324 Y= 0.5571 Z= -0.4169 Tot= 2.8196 N-N= 3.371214558103D+02 E-N=-6.027582872833D+02 KE=-3.430535289316D+01 Exact polarizability: 157.341 11.152 117.589 -18.919 -0.112 46.910 Approx polarizability: 124.989 15.009 106.445 -19.954 -1.791 37.664 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 --- -313.3655 -14.2178 -9.8982 -3.4218 -0.0060 0.0517 Low frequencies --- 0.1447 64.4985 92.5073 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 66.9516092 37.9059528 42.5725548 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 -- -313.3655 64.4959 92.4892 Red. masses -- 7.0824 7.5572 5.9163 Frc consts -- 0.4098 0.0185 0.0298 IR Inten -- 29.3946 2.9138 0.8609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.11 0.05 0.03 0.23 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.15 0.18 -0.04 0.11 3 6 0.00 -0.02 0.06 0.01 -0.02 -0.11 0.06 -0.05 -0.09 4 6 0.03 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.06 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.16 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.01 0.03 7 1 -0.02 0.05 -0.04 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 -0.01 -0.03 0.13 0.08 0.03 0.34 -0.01 0.42 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.07 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.16 11 6 0.30 0.10 0.29 -0.03 -0.03 -0.10 0.04 -0.05 -0.04 12 1 0.06 0.01 -0.01 0.12 0.04 0.28 -0.11 -0.03 -0.32 13 1 0.00 -0.03 -0.05 0.23 0.10 0.37 0.11 0.00 0.05 14 1 0.40 0.14 0.48 -0.01 -0.03 -0.06 0.01 -0.05 -0.03 15 8 -0.02 -0.06 -0.02 -0.13 0.22 0.34 -0.09 -0.04 -0.03 16 8 -0.23 -0.04 -0.23 0.04 -0.12 -0.24 -0.18 0.10 0.17 17 16 -0.12 0.03 -0.12 -0.13 -0.06 0.00 -0.14 0.10 0.01 18 1 -0.01 0.04 -0.12 -0.12 -0.05 -0.21 0.12 -0.07 0.06 19 1 0.15 -0.05 0.28 0.04 -0.07 -0.17 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 104.4799 152.7290 214.2434 Red. masses -- 4.9876 13.1977 5.4826 Frc consts -- 0.0321 0.1814 0.1483 IR Inten -- 3.9512 7.0072 32.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 -0.04 -0.05 0.09 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 0.08 0.08 0.07 5 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 0.06 0.02 -0.03 6 6 -0.14 0.06 -0.16 -0.08 -0.04 0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 -0.15 0.09 -0.23 8 1 0.11 0.09 0.08 0.01 -0.04 0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 -0.06 -0.05 0.05 -0.02 0.06 0.20 10 6 0.04 -0.14 0.02 -0.11 -0.05 -0.13 -0.17 0.13 -0.31 11 6 -0.07 -0.10 0.13 -0.08 -0.03 0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 -0.13 -0.04 -0.07 0.09 0.01 -0.08 13 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 -0.08 -0.07 -0.24 14 1 -0.11 -0.08 0.17 -0.04 -0.01 0.13 0.23 0.13 0.33 15 8 -0.03 0.24 0.04 0.47 -0.23 0.50 -0.04 0.00 0.08 16 8 0.16 -0.04 -0.10 -0.12 0.23 -0.12 0.04 -0.13 0.09 17 16 0.02 0.01 -0.06 0.11 0.14 -0.18 -0.01 -0.12 -0.06 18 1 -0.06 -0.16 0.13 -0.11 -0.06 0.00 0.12 0.06 0.14 19 1 0.08 -0.15 -0.01 -0.15 -0.04 -0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 236.9001 286.8540 299.3210 Red. masses -- 3.6797 10.0966 12.2716 Frc consts -- 0.1217 0.4895 0.6478 IR Inten -- 7.7494 42.0174 110.0913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 0.00 -0.03 -0.02 2 6 0.12 0.00 0.18 -0.01 0.00 -0.02 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 0.01 0.01 -0.07 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.01 0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.03 -0.11 0.02 0.22 -0.01 -0.02 -0.25 0.01 8 1 -0.14 -0.01 -0.33 -0.10 -0.02 -0.18 0.02 -0.02 -0.01 9 1 0.22 0.00 0.37 -0.05 0.01 -0.07 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 0.10 0.06 0.20 -0.04 -0.10 -0.17 11 6 -0.04 -0.02 -0.14 -0.08 -0.05 -0.08 0.04 0.05 0.00 12 1 0.24 -0.01 0.42 0.05 0.00 0.01 0.07 -0.03 0.16 13 1 -0.10 0.00 -0.25 0.13 -0.03 0.19 -0.07 0.00 -0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.20 0.17 0.06 0.06 15 8 -0.02 -0.06 0.02 0.00 0.28 0.12 -0.02 0.28 -0.07 16 8 -0.05 0.03 0.00 -0.20 -0.03 0.40 -0.53 0.20 -0.17 17 16 -0.08 0.04 -0.04 0.05 -0.14 -0.31 0.28 -0.16 0.17 18 1 -0.06 0.04 -0.15 0.06 -0.08 0.10 -0.15 0.10 -0.23 19 1 -0.01 0.00 -0.17 0.11 0.07 0.45 0.02 -0.13 -0.29 10 11 12 A A A Frequencies -- 346.3081 418.7946 434.8616 Red. masses -- 2.6947 2.6452 2.5855 Frc consts -- 0.1904 0.2733 0.2881 IR Inten -- 11.8716 3.7246 8.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.07 0.07 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.02 0.04 0.08 -0.09 0.02 -0.13 3 6 0.05 -0.01 -0.03 0.06 0.14 0.03 0.03 0.08 0.00 4 6 0.06 -0.02 -0.02 -0.01 0.15 -0.06 0.08 0.08 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.02 0.03 -0.10 0.09 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.30 -0.05 0.08 -0.17 0.12 8 1 0.04 0.00 -0.01 -0.21 -0.14 -0.24 0.21 -0.08 0.47 9 1 0.03 -0.03 0.02 -0.12 0.06 0.15 -0.24 0.04 -0.28 10 6 -0.03 0.24 0.02 0.11 -0.08 -0.07 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.12 -0.01 0.09 -0.10 -0.01 -0.03 12 1 0.04 0.01 0.02 0.12 -0.02 -0.16 0.08 -0.02 -0.03 13 1 0.02 -0.02 -0.04 0.15 -0.16 0.26 -0.23 -0.08 -0.46 14 1 -0.30 -0.14 0.29 -0.35 0.04 0.22 -0.22 -0.02 -0.09 15 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 16 8 -0.05 0.03 -0.08 0.01 0.00 -0.03 -0.02 0.01 0.00 17 16 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 18 1 -0.05 -0.48 0.11 -0.03 -0.27 0.14 -0.11 -0.09 -0.06 19 1 -0.21 0.30 0.20 0.33 -0.14 -0.21 0.14 -0.05 -0.14 13 14 15 A A A Frequencies -- 445.7763 487.8409 557.7425 Red. masses -- 2.7939 4.7919 6.7927 Frc consts -- 0.3271 0.6719 1.2450 IR Inten -- 7.8728 0.4108 1.3387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.07 0.25 -0.04 -0.13 2 6 -0.02 0.01 -0.06 0.13 -0.15 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.09 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.08 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.36 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.04 -0.01 -0.01 0.28 0.36 -0.13 -0.14 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.16 0.10 -0.23 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.12 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.06 0.14 0.15 -0.09 -0.14 0.00 0.09 11 6 0.03 -0.02 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.31 -0.01 -0.51 -0.11 -0.08 -0.02 -0.02 -0.33 0.05 13 1 0.09 0.03 0.13 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.30 0.11 0.16 -0.06 -0.08 0.08 0.12 15 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.08 0.08 0.06 -0.15 0.41 -0.01 -0.13 0.10 0.08 19 1 -0.15 0.05 -0.26 -0.04 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 703.0700 710.4303 742.2778 Red. masses -- 1.2114 2.0990 1.1440 Frc consts -- 0.3528 0.6242 0.3714 IR Inten -- 20.8112 0.0666 6.4590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 0.00 0.06 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 3 6 -0.02 0.01 -0.05 0.09 -0.01 0.20 0.03 -0.01 0.06 4 6 0.03 0.00 0.07 -0.09 -0.01 -0.17 -0.03 -0.01 -0.06 5 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.03 -0.06 -0.27 0.07 -0.34 0.29 -0.18 0.46 8 1 -0.09 -0.01 -0.15 -0.04 0.01 -0.09 0.05 0.00 0.09 9 1 0.00 0.00 0.01 -0.26 -0.01 -0.56 0.03 -0.01 0.05 10 6 0.00 -0.01 0.00 -0.02 0.01 -0.06 0.00 0.03 0.04 11 6 -0.03 -0.02 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 12 1 -0.15 0.00 -0.31 0.09 0.00 0.20 0.05 0.00 0.11 13 1 -0.04 -0.01 -0.11 -0.10 0.01 -0.20 0.05 0.00 0.09 14 1 0.32 0.09 0.48 0.15 0.09 0.33 0.15 0.05 0.25 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.03 0.01 -0.01 0.01 0.00 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.41 -0.09 -0.53 -0.09 -0.07 -0.12 -0.13 -0.04 -0.18 19 1 0.06 -0.02 0.14 0.11 -0.02 0.17 -0.29 0.09 -0.63 19 20 21 A A A Frequencies -- 813.5209 821.9234 855.4725 Red. masses -- 1.2815 5.3072 2.9233 Frc consts -- 0.4997 2.1124 1.2605 IR Inten -- 55.1482 5.0998 16.2381 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.13 -0.04 0.04 0.03 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.15 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.12 -0.05 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.14 -0.03 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.11 0.06 6 6 0.01 -0.01 0.07 0.29 0.09 -0.13 -0.05 -0.01 0.02 7 1 0.15 -0.07 0.22 0.34 0.17 0.00 0.09 -0.17 0.14 8 1 -0.21 -0.01 -0.48 -0.33 0.12 0.00 -0.14 -0.06 0.02 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.18 0.17 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.12 0.10 -0.04 11 6 0.01 0.01 0.01 -0.11 0.10 0.07 0.07 -0.13 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.20 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.20 -0.03 -0.31 -0.10 0.12 0.02 14 1 -0.10 0.00 -0.08 -0.07 0.06 -0.07 0.49 -0.16 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.02 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 0.10 -0.02 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 18 1 0.15 -0.02 0.17 -0.10 0.25 0.12 0.12 0.14 0.09 19 1 -0.11 0.01 -0.14 -0.03 0.06 -0.06 0.55 -0.02 -0.01 22 23 24 A A A Frequencies -- 897.0964 901.2250 945.2644 Red. masses -- 1.5831 4.7000 1.5490 Frc consts -- 0.7507 2.2491 0.8155 IR Inten -- 4.1290 102.4286 6.5358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.01 -0.01 -0.06 -0.04 0.02 -0.01 2 6 -0.05 0.00 -0.10 0.01 -0.12 -0.06 -0.02 0.10 0.02 3 6 0.04 0.01 0.07 0.02 -0.04 0.07 0.03 -0.02 0.02 4 6 -0.03 -0.01 -0.07 0.01 0.04 -0.01 0.01 0.00 -0.01 5 6 0.02 -0.03 0.08 0.08 0.06 0.01 -0.02 -0.03 0.05 6 6 0.03 0.00 0.07 0.04 0.00 0.00 -0.04 -0.02 0.00 7 1 -0.17 -0.01 -0.15 0.00 -0.20 0.25 0.46 0.41 -0.06 8 1 0.15 0.01 0.30 0.23 0.07 0.22 -0.02 -0.06 0.18 9 1 0.28 0.00 0.55 0.23 -0.13 0.18 -0.08 0.10 -0.02 10 6 0.01 0.03 -0.01 -0.09 -0.03 0.03 0.05 -0.11 -0.05 11 6 0.02 0.00 -0.01 -0.05 0.10 0.01 0.06 0.04 -0.06 12 1 -0.26 -0.02 -0.39 -0.01 0.05 -0.29 -0.10 -0.03 -0.11 13 1 -0.20 0.04 -0.35 0.02 -0.06 -0.07 -0.01 0.02 0.10 14 1 -0.06 0.00 -0.01 0.09 0.17 0.34 -0.22 0.11 0.20 15 8 0.03 0.02 -0.01 -0.21 -0.11 0.06 -0.01 -0.01 0.00 16 8 -0.02 -0.05 0.00 0.11 0.31 -0.03 0.01 0.02 0.00 17 16 0.00 0.02 0.01 0.02 -0.10 -0.05 0.00 -0.01 0.00 18 1 0.05 -0.07 0.02 0.12 0.07 0.23 0.17 -0.36 0.02 19 1 0.07 0.01 -0.09 0.14 -0.09 0.31 -0.42 0.05 0.20 25 26 27 A A A Frequencies -- 955.1805 962.3734 985.5640 Red. masses -- 1.5459 1.5107 1.6811 Frc consts -- 0.8310 0.8244 0.9621 IR Inten -- 2.9690 1.5633 3.5463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.03 0.08 -0.03 -0.04 -0.01 -0.07 0.05 -0.01 0.09 3 6 0.02 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.04 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.25 0.26 -0.08 -0.06 0.00 -0.05 0.01 -0.05 0.07 8 1 -0.09 -0.11 -0.01 -0.16 0.04 -0.34 0.30 0.02 0.57 9 1 0.03 0.08 0.22 0.20 -0.02 0.33 -0.18 -0.01 -0.38 10 6 0.02 -0.07 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.14 0.24 -0.03 0.55 0.14 0.00 0.28 13 1 -0.09 -0.15 -0.27 -0.19 0.07 -0.29 -0.23 0.02 -0.43 14 1 0.35 -0.15 -0.22 -0.19 0.09 0.16 -0.03 0.01 0.01 15 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 16 8 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.47 -0.03 0.07 -0.29 -0.06 0.00 -0.05 -0.02 19 1 -0.29 0.03 0.12 0.03 -0.01 0.00 0.05 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.8923 1057.3483 1105.6288 Red. masses -- 1.3719 1.2715 1.8003 Frc consts -- 0.8758 0.8376 1.2967 IR Inten -- 127.1398 16.6464 3.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 0.06 -0.02 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.19 0.56 0.10 -0.05 0.14 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.04 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.01 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.03 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.05 0.04 0.10 -0.38 -0.10 -0.48 0.05 -0.02 -0.02 15 8 0.06 0.03 -0.02 -0.04 -0.02 0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 17 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.07 0.02 0.09 -0.43 -0.15 -0.57 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.10 -0.02 0.11 0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1166.7278 1184.0573 1194.4952 Red. masses -- 1.3608 13.3272 1.0590 Frc consts -- 1.0914 11.0087 0.8902 IR Inten -- 10.8307 261.8298 1.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 0.01 -0.01 -0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 -0.03 -0.02 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 0.03 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 -0.10 0.13 -0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 -0.07 -0.11 0.04 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 0.07 -0.01 -0.05 -0.24 0.08 0.13 10 6 -0.01 -0.05 0.00 0.01 -0.01 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.03 0.05 0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 -0.16 0.06 0.09 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 0.04 -0.18 -0.02 0.14 -0.63 -0.08 14 1 0.17 -0.07 -0.08 -0.15 0.01 -0.14 -0.03 0.01 0.01 15 8 0.02 0.01 -0.01 0.50 0.20 -0.16 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.12 0.33 0.01 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 -0.32 -0.27 0.07 0.00 0.00 0.00 18 1 -0.02 0.06 0.00 -0.19 -0.08 -0.23 0.01 -0.04 -0.01 19 1 -0.18 0.01 0.07 0.02 -0.01 -0.25 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1271.1611 1303.0100 1322.9581 Red. masses -- 1.3271 1.1486 1.2030 Frc consts -- 1.2634 1.1489 1.2405 IR Inten -- 1.0782 26.5038 22.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.00 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.02 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.10 0.12 -0.02 0.32 0.50 -0.10 -0.11 -0.18 0.02 8 1 0.05 0.04 -0.02 0.14 0.15 -0.07 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.31 0.07 -0.02 -0.04 -0.07 0.05 0.03 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 12 1 -0.57 0.11 0.30 0.10 0.00 -0.05 -0.21 0.05 0.11 13 1 -0.03 0.07 0.01 -0.03 0.17 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.51 0.14 0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.02 0.10 0.01 -0.11 0.60 -0.01 19 1 -0.06 -0.01 0.01 0.57 -0.16 -0.36 -0.11 0.04 0.08 37 38 39 A A A Frequencies -- 1358.9014 1382.3869 1445.7564 Red. masses -- 1.8709 1.9382 6.5365 Frc consts -- 2.0355 2.1822 8.0499 IR Inten -- 7.1802 11.8772 17.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.17 -0.16 -0.09 3 6 -0.04 0.08 0.03 0.04 -0.09 -0.01 -0.11 0.36 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.13 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.21 0.07 -0.11 6 6 -0.03 0.06 0.01 -0.04 -0.14 0.02 -0.06 -0.18 0.03 7 1 0.13 0.23 -0.03 0.04 0.16 -0.03 0.06 0.04 -0.01 8 1 -0.27 -0.36 0.14 -0.14 -0.09 0.07 -0.28 -0.25 0.14 9 1 -0.22 0.01 0.11 -0.45 0.14 0.23 -0.06 -0.03 0.03 10 6 -0.06 -0.04 0.02 -0.07 -0.01 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.01 0.05 0.01 13 1 0.08 -0.42 -0.04 -0.09 0.16 0.05 -0.15 0.38 0.08 14 1 -0.28 0.03 0.20 0.29 -0.03 -0.17 -0.23 0.02 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.46 -0.02 0.00 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.12 -0.08 -0.10 0.24 -0.10 -0.15 -0.23 0.09 0.10 40 41 42 A A A Frequencies -- 1584.2628 1659.4857 1665.3350 Red. masses -- 8.6103 9.6398 9.8399 Frc consts -- 12.7328 15.6411 16.0784 IR Inten -- 134.2507 86.3863 19.6513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 0.05 -0.02 0.02 0.01 0.35 0.24 -0.18 2 6 0.17 0.03 -0.08 -0.05 0.01 0.02 -0.32 -0.13 0.16 3 6 -0.32 -0.23 0.13 0.42 0.10 -0.18 -0.24 -0.07 0.10 4 6 -0.25 0.39 0.10 -0.36 0.27 0.15 -0.04 0.08 0.01 5 6 0.15 -0.09 -0.07 -0.06 0.10 0.04 -0.24 0.25 0.13 6 6 -0.07 0.08 0.04 0.12 -0.15 -0.06 0.19 -0.35 -0.10 7 1 0.14 -0.17 0.11 -0.14 0.14 0.05 0.11 -0.09 -0.05 8 1 -0.09 -0.02 0.04 0.06 0.10 -0.03 0.19 -0.04 -0.10 9 1 -0.19 0.10 0.09 0.10 -0.04 -0.04 -0.10 -0.16 0.04 10 6 0.21 0.13 -0.14 -0.31 -0.11 0.14 0.21 0.07 -0.09 11 6 0.16 -0.25 -0.12 0.26 -0.26 -0.11 0.06 -0.06 -0.03 12 1 -0.20 0.01 0.09 -0.06 0.09 0.02 0.00 0.18 -0.01 13 1 -0.07 0.09 0.03 0.07 0.08 -0.04 0.16 -0.11 -0.09 14 1 0.06 -0.18 0.02 -0.08 -0.17 0.08 0.01 -0.04 0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.03 0.20 0.06 -0.08 0.05 0.01 -0.02 19 1 0.13 0.11 0.05 0.00 -0.17 -0.04 0.00 0.11 0.03 43 44 45 A A A Frequencies -- 1736.7415 2708.4952 2710.7705 Red. masses -- 9.6139 1.0961 1.0940 Frc consts -- 17.0852 4.7377 4.7365 IR Inten -- 46.0483 35.7119 61.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.05 0.05 0.06 -0.49 0.41 0.52 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.15 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.03 0.60 -0.14 0.00 -0.07 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.60 0.08 -0.48 -0.07 -0.01 0.05 19 1 0.00 -0.02 0.00 0.02 0.06 0.00 0.17 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.9277 2746.9006 2756.4332 Red. masses -- 1.0704 1.0698 1.0723 Frc consts -- 4.7482 4.7558 4.8000 IR Inten -- 64.3604 50.0366 77.0651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.05 0.06 8 1 0.34 -0.33 -0.18 -0.45 0.43 0.23 -0.25 0.24 0.13 9 1 0.08 0.35 -0.04 -0.08 -0.36 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 0.67 -0.07 0.11 0.62 -0.06 0.02 0.12 -0.01 13 1 -0.32 -0.09 0.17 -0.07 -0.02 0.04 0.40 0.12 -0.21 14 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.06 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.04 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 49 50 51 A A A Frequencies -- 2762.2913 2765.7114 2776.5295 Red. masses -- 1.0588 1.0726 1.0548 Frc consts -- 4.7599 4.8341 4.7911 IR Inten -- 229.0854 200.9394 110.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.03 0.10 -0.09 -0.11 -0.30 0.29 0.32 8 1 -0.15 0.15 0.08 0.21 -0.20 -0.11 0.08 -0.07 -0.04 9 1 0.04 0.20 -0.02 -0.05 -0.23 0.03 -0.03 -0.16 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 12 1 -0.01 -0.08 0.01 0.05 0.29 -0.03 0.01 0.08 -0.01 13 1 -0.27 -0.08 0.14 0.62 0.18 -0.32 0.10 0.03 -0.05 14 1 0.07 0.66 -0.18 0.03 0.29 -0.08 0.02 0.18 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.42 -0.09 0.35 -0.18 -0.04 0.15 -0.11 -0.02 0.09 19 1 0.02 0.10 0.00 0.06 0.23 -0.01 -0.19 -0.75 0.02 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 903.860982614.682503049.29890 X 0.99981 -0.00235 -0.01946 Y 0.00244 0.99999 0.00471 Z 0.01945 -0.00476 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09583 0.03313 0.02840 Rotational constants (GHZ): 1.99670 0.69023 0.59185 1 imaginary frequencies ignored. Zero-point vibrational energy 346237.8 (Joules/Mol) 82.75282 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.80 133.07 150.32 219.74 308.25 (Kelvin) 340.85 412.72 430.66 498.26 602.55 625.67 641.37 701.89 802.47 1011.56 1022.15 1067.97 1170.47 1182.56 1230.83 1290.72 1296.66 1360.02 1374.29 1384.64 1418.00 1497.61 1521.29 1590.75 1678.66 1703.59 1718.61 1828.92 1874.74 1903.44 1955.15 1988.94 2080.12 2279.40 2387.63 2396.04 2498.78 3896.92 3900.19 3947.89 3952.17 3965.89 3974.32 3979.24 3994.80 Zero-point correction= 0.131875 (Hartree/Particle) Thermal correction to Energy= 0.142161 Thermal correction to Enthalpy= 0.143105 Thermal correction to Gibbs Free Energy= 0.095648 Sum of electronic and zero-point Energies= 0.128110 Sum of electronic and thermal Energies= 0.138396 Sum of electronic and thermal Enthalpies= 0.139340 Sum of electronic and thermal Free Energies= 0.091883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.207 38.290 99.881 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.356 Vibrational 87.430 32.328 28.260 Vibration 1 0.597 1.971 4.315 Vibration 2 0.602 1.955 3.607 Vibration 3 0.605 1.946 3.369 Vibration 4 0.619 1.900 2.638 Vibration 5 0.644 1.819 2.007 Vibration 6 0.656 1.784 1.826 Vibration 7 0.684 1.698 1.492 Vibration 8 0.692 1.675 1.421 Vibration 9 0.724 1.583 1.183 Vibration 10 0.782 1.429 0.896 Vibration 11 0.795 1.394 0.843 Vibration 12 0.805 1.370 0.809 Vibration 13 0.844 1.277 0.689 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.101181D-43 -43.994899 -101.302000 Total V=0 0.460543D+17 16.663270 38.368597 Vib (Bot) 0.122993D-57 -57.910120 -133.342980 Vib (Bot) 1 0.320006D+01 0.505158 1.163170 Vib (Bot) 2 0.222204D+01 0.346752 0.798426 Vib (Bot) 3 0.196254D+01 0.292819 0.674241 Vib (Bot) 4 0.132658D+01 0.122735 0.282608 Vib (Bot) 5 0.925469D+00 -0.033638 -0.077455 Vib (Bot) 6 0.828857D+00 -0.081520 -0.187708 Vib (Bot) 7 0.667796D+00 -0.175356 -0.403772 Vib (Bot) 8 0.635603D+00 -0.196814 -0.453181 Vib (Bot) 9 0.534033D+00 -0.272432 -0.627297 Vib (Bot) 10 0.419659D+00 -0.377103 -0.868312 Vib (Bot) 11 0.399152D+00 -0.398861 -0.918412 Vib (Bot) 12 0.386009D+00 -0.413402 -0.951894 Vib (Bot) 13 0.340517D+00 -0.467861 -1.077290 Vib (Bot) 14 0.279276D+00 -0.553967 -1.275556 Vib (V=0) 0.559821D+03 2.748049 6.327617 Vib (V=0) 1 0.373889D+01 0.572743 1.318788 Vib (V=0) 2 0.277760D+01 0.443670 1.021587 Vib (V=0) 3 0.252523D+01 0.402302 0.926334 Vib (V=0) 4 0.191768D+01 0.282777 0.651118 Vib (V=0) 5 0.155190D+01 0.190864 0.439479 Vib (V=0) 6 0.146799D+01 0.166723 0.383894 Vib (V=0) 7 0.133424D+01 0.125233 0.288360 Vib (V=0) 8 0.130870D+01 0.116839 0.269032 Vib (V=0) 9 0.123157D+01 0.090458 0.208288 Vib (V=0) 10 0.115277D+01 0.061744 0.142171 Vib (V=0) 11 0.113978D+01 0.056822 0.130838 Vib (V=0) 12 0.113167D+01 0.053719 0.123692 Vib (V=0) 13 0.110494D+01 0.043338 0.099791 Vib (V=0) 14 0.107271D+01 0.030482 0.070187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.960963D+06 5.982707 13.775691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007288 -0.000017538 0.000005174 2 6 0.000010328 0.000013726 -0.000009466 3 6 -0.000005271 -0.000001557 0.000010393 4 6 0.000005749 0.000011188 -0.000000478 5 6 -0.000014964 -0.000013761 -0.000003389 6 6 0.000006845 0.000009119 -0.000004633 7 1 -0.000006680 -0.000001619 0.000002039 8 1 -0.000002252 0.000001625 -0.000002465 9 1 0.000002039 -0.000002411 0.000001566 10 6 0.000385975 -0.000307985 0.000561914 11 6 0.000974985 0.000439999 0.001328824 12 1 0.000003131 0.000005525 0.000005368 13 1 0.000000718 -0.000002047 0.000002774 14 1 -0.000003169 -0.000008114 0.000002438 15 8 -0.000004379 0.000000556 0.000001855 16 8 -0.000968805 -0.000439586 -0.001342932 17 16 -0.000364282 0.000309301 -0.000568662 18 1 -0.000009261 -0.000000901 0.000003480 19 1 -0.000003418 0.000004481 0.000006199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342932 RMS 0.000349402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001685537 RMS 0.000199048 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 --- 0.00518 0.00682 0.00856 0.01086 0.01713 Eigenvalues --- 0.01872 0.02137 0.02286 0.02343 0.02693 Eigenvalues --- 0.02999 0.03073 0.03739 0.04012 0.04747 Eigenvalues --- 0.06337 0.07002 0.08205 0.08838 0.10317 Eigenvalues --- 0.10742 0.10942 0.11142 0.11224 0.11873 Eigenvalues --- 0.14114 0.14788 0.14970 0.16460 0.19920 Eigenvalues --- 0.24756 0.26227 0.26295 0.26450 0.27008 Eigenvalues --- 0.27524 0.27674 0.27869 0.28037 0.36181 Eigenvalues --- 0.40213 0.41348 0.45255 0.45840 0.52010 Eigenvalues --- 0.64267 0.67595 0.68809 0.722391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024973 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 -0.00001 0.00000 -0.00002 -0.00002 2.55780 R2 2.73817 0.00001 0.00000 0.00002 0.00002 2.73819 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R4 2.76334 0.00000 0.00000 0.00001 0.00001 2.76336 R5 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 R6 2.76230 0.00000 0.00000 0.00001 0.00001 2.76231 R7 2.58738 0.00000 0.00000 -0.00001 -0.00001 2.58737 R8 2.75874 -0.00001 0.00000 -0.00002 -0.00002 2.75872 R9 2.58540 -0.00001 0.00000 -0.00001 -0.00001 2.58540 R10 2.55771 0.00001 0.00000 0.00000 0.00000 2.55771 R11 2.06099 0.00001 0.00000 0.00003 0.00003 2.06102 R12 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R13 2.04971 0.00001 0.00000 0.00003 0.00003 2.04974 R14 4.47865 0.00077 0.00000 0.00000 0.00000 4.47865 R15 2.04543 0.00000 0.00000 -0.00002 -0.00002 2.04541 R16 2.04780 -0.00001 0.00000 -0.00003 -0.00003 2.04777 R17 3.95048 0.00169 0.00000 0.00000 0.00000 3.95048 R18 2.04800 0.00001 0.00000 0.00004 0.00004 2.04804 R19 2.69577 0.00000 0.00000 0.00002 0.00002 2.69579 R20 2.74124 -0.00001 0.00000 -0.00001 -0.00001 2.74123 A1 2.10897 0.00000 0.00000 -0.00002 -0.00002 2.10896 A2 2.12164 0.00000 0.00000 0.00002 0.00002 2.12166 A3 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 A4 2.12305 0.00000 0.00000 0.00004 0.00004 2.12309 A5 2.11888 0.00000 0.00000 -0.00003 -0.00003 2.11885 A6 2.04109 0.00000 0.00000 -0.00001 -0.00001 2.04108 A7 2.05026 0.00000 0.00000 -0.00002 -0.00002 2.05024 A8 2.10288 0.00001 0.00000 -0.00002 -0.00002 2.10286 A9 2.12373 0.00000 0.00000 0.00003 0.00003 2.12376 A10 2.06111 0.00000 0.00000 -0.00001 -0.00001 2.06110 A11 2.11158 -0.00002 0.00000 -0.00001 -0.00001 2.11157 A12 2.10310 0.00002 0.00000 0.00002 0.00002 2.10312 A13 2.12451 0.00000 0.00000 0.00004 0.00004 2.12455 A14 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04095 A15 2.11766 0.00000 0.00000 -0.00003 -0.00003 2.11763 A16 2.09808 0.00000 0.00000 -0.00002 -0.00002 2.09806 A17 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 A18 2.12755 0.00000 0.00000 0.00003 0.00003 2.12758 A19 2.14992 0.00000 0.00000 0.00003 0.00003 2.14995 A20 2.12913 0.00000 0.00000 0.00006 0.00006 2.12919 A21 1.94963 -0.00001 0.00000 -0.00010 -0.00010 1.94953 A22 2.13261 0.00001 0.00000 0.00003 0.00003 2.13264 A23 1.67193 -0.00004 0.00000 0.00001 0.00001 1.67194 A24 2.16574 0.00000 0.00000 0.00002 0.00002 2.16576 A25 1.73307 0.00004 0.00000 0.00002 0.00002 1.73309 A26 1.97678 0.00000 0.00000 -0.00005 -0.00005 1.97673 A27 1.42049 0.00000 0.00000 -0.00003 -0.00003 1.42046 A28 2.13081 -0.00007 0.00000 -0.00011 -0.00011 2.13070 A29 2.25580 -0.00001 0.00000 -0.00011 -0.00011 2.25569 D1 -0.01930 0.00000 0.00000 0.00011 0.00011 -0.01920 D2 -3.14078 0.00000 0.00000 0.00013 0.00013 -3.14065 D3 3.12283 0.00000 0.00000 0.00013 0.00013 3.12295 D4 0.00134 0.00000 0.00000 0.00015 0.00015 0.00150 D5 0.00525 0.00000 0.00000 -0.00018 -0.00018 0.00507 D6 -3.13476 0.00000 0.00000 -0.00026 -0.00026 -3.13502 D7 -3.13686 0.00000 0.00000 -0.00020 -0.00020 -3.13706 D8 0.00631 0.00000 0.00000 -0.00028 -0.00028 0.00604 D9 0.00901 0.00000 0.00000 0.00015 0.00015 0.00915 D10 3.03209 -0.00001 0.00000 0.00004 0.00004 3.03213 D11 3.13134 0.00000 0.00000 0.00012 0.00012 3.13146 D12 -0.12876 -0.00001 0.00000 0.00001 0.00001 -0.12874 D13 0.01414 0.00000 0.00000 -0.00032 -0.00032 0.01382 D14 3.02596 0.00000 0.00000 -0.00033 -0.00033 3.02563 D15 -3.00743 0.00001 0.00000 -0.00021 -0.00021 -3.00765 D16 0.00439 0.00001 0.00000 -0.00022 -0.00022 0.00416 D17 2.79444 0.00001 0.00000 0.00015 0.00015 2.79459 D18 0.03067 0.00001 0.00000 0.00021 0.00021 0.03089 D19 -0.47074 0.00000 0.00000 0.00003 0.00003 -0.47070 D20 3.04868 0.00000 0.00000 0.00010 0.00010 3.04878 D21 -0.02841 -0.00001 0.00000 0.00027 0.00027 -0.02814 D22 3.12370 0.00000 0.00000 0.00039 0.00039 3.12408 D23 -3.04088 0.00000 0.00000 0.00028 0.00028 -3.04060 D24 0.11122 0.00001 0.00000 0.00040 0.00040 0.11162 D25 -2.91166 0.00002 0.00000 0.00001 0.00001 -2.91165 D26 -1.08222 0.00003 0.00000 0.00005 0.00005 -1.08217 D27 0.37527 0.00000 0.00000 0.00002 0.00002 0.37529 D28 0.09705 0.00001 0.00000 0.00000 0.00000 0.09705 D29 1.92649 0.00003 0.00000 0.00004 0.00004 1.92653 D30 -2.89921 0.00000 0.00000 0.00001 0.00001 -2.89920 D31 0.01906 0.00000 0.00000 -0.00002 -0.00002 0.01905 D32 -3.12418 0.00000 0.00000 0.00007 0.00007 -3.12411 D33 -3.13350 0.00000 0.00000 -0.00014 -0.00014 -3.13364 D34 0.00644 0.00000 0.00000 -0.00006 -0.00006 0.00638 D35 0.97439 0.00000 0.00000 0.00031 0.00031 0.97470 D36 3.13861 0.00000 0.00000 0.00035 0.00035 3.13896 D37 -1.18404 0.00000 0.00000 0.00030 0.00030 -1.18374 D38 1.83593 0.00000 0.00000 -0.00035 -0.00035 1.83558 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-8.668623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.449 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4617 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3692 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4599 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3681 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3535 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0847 -DE/DX = 0.0 ! ! R14 R(10,17) 2.37 -DE/DX = 0.0008 ! ! R15 R(10,19) 1.0824 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0905 -DE/DX = 0.0017 ! ! R18 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4265 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4506 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8352 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5612 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4028 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4713 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4861 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6808 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.093 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9846 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4986 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.7253 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3332 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2113 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8892 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8995 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.1815 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.9902 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.7054 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1895 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.7946 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0878 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.2977 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.2611 -DE/DX = 0.0 ! ! A27 A(16,11,18) 81.388 -DE/DX = 0.0 ! ! A28 A(11,16,17) 122.0864 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 129.2476 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.106 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9537 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9248 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0771 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3006 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6086 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.729 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3618 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5161 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.726 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4128 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.3773 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8103 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.3748 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.3133 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2512 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.1095 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.7575 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9713 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6767 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6277 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9747 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.2298 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.3725 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.8259 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -62.0067 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5015 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.5603 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3795 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -166.1123 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.0922 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.5364 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3691 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 55.8286 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 179.8291 -DE/DX = 0.0 ! ! D37 D(18,11,16,17) -67.8405 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) 105.1909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.8383531921,-0.9542978925,-0.3776594836|C,1 .6598063102,-1.5035049333,-0.0015286109|C,0.5445360073,-0.6810526619,0 .465441709|C,0.7432098918,0.7666728955,0.5016974673|C,2.0283943492,1.2 956076418,0.0547906679|C,3.0300091857,0.4817365244,-0.3529985298|H,-1. 4291751742,-0.7778567252,1.3439742865|H,3.6747174231,-1.5698895133,-0. 7091839385|H,1.5058921835,-2.581754574,-0.0157570322|C,-0.6768577603,- 1.2458098322,0.7182540089|C,-0.2910189615,1.6123641404,0.7966137556|H, 2.1501603974,2.3792571746,0.0734963416|H,3.9940904086,0.8719037134,-0. 6714170602|H,-0.228812967,2.6810512176,0.6282858854|O,-3.1290471012,-0 .9224440665,-0.9062785441|O,-1.4729650113,1.0803403676,-0.8435559835|S ,-1.8633345368,-0.2932302679,-1.0988219425|H,-1.1856071351,1.314618501 1,1.3310146242|H,-0.8504801614,-2.3087405196,0.610517929||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0037646|RMSD=1.275e-009|RMSF=3.494e-004|Z eroPoint=0.131875|Thermal=0.1421605|Dipole=1.065344,0.3090201,0.010547 2|DipoleDeriv=-0.0728293,0.2125204,0.0557839,0.1170344,0.4278837,0.049 3567,0.0358835,-0.0416566,-0.027378,-0.543069,-0.3646264,-0.0411077,0. 0839436,-0.3539671,-0.0011696,0.1074824,0.1475443,-0.3020897,0.8761191 ,0.3912707,0.0960043,-0.1075213,0.314583,0.1296095,-0.1387686,-0.06748 57,0.225186,-0.4202336,0.4370792,0.0695265,0.1483578,-0.5718013,-0.123 4398,0.0125036,-0.1582107,-0.2569557,0.2878049,-0.3232252,-0.1243432,0 .0219798,-0.1807826,0.0021912,-0.1023575,0.0920982,-0.0067122,-0.47154 2,0.1903516,0.0577251,0.0738745,-0.5270347,-0.0780585,0.0713424,-0.073 2484,-0.2927679,0.2425733,0.0789395,-0.047842,-0.0787939,0.0292398,-0. 0024632,0.0483184,-0.0088071,0.2845202,0.2543377,-0.0562752,-0.0245782 ,-0.1515119,0.1157269,0.0316604,-0.054831,0.0129043,0.1485124,0.082853 6,0.0056266,0.0253753,-0.0083349,0.3068028,-0.0161416,0.0257183,0.0011 046,0.1608557,-1.2821041,-0.4141142,-0.237022,0.0946275,-0.5060212,0.1 019226,-0.3694139,-0.0283004,-0.8190468,0.1685618,-0.4023298,0.0292142 ,-0.1035746,-0.0728507,0.0673172,0.2619031,-0.1975279,-0.0372991,0.079 5035,0.0445061,0.0251298,0.050129,0.2782015,0.0144309,0.0239674,-0.004 8298,0.1268475,0.3209121,0.0198589,-0.029701,0.1113439,0.0998001,-0.03 09077,-0.0503207,-0.0120666,0.1799219,0.0984851,-0.0019815,0.002165,-0 .0374102,0.3455665,0.0427271,0.0112652,-0.0488199,0.11932,-1.3873754,- 0.4325324,-0.2966071,-0.2661025,-0.6828665,-0.1823721,0.337507,0.09357 1,-0.4082223,-0.6310205,0.1107445,0.1120865,0.0611472,-0.5694878,0.299 7828,-0.108268,0.1908731,-0.4111655,2.0754381,0.5503544,0.4047463,-0.0 816604,1.1682106,-0.2398093,-0.0902261,-0.0406936,0.9376591,0.1721648, -0.0918921,-0.078941,0.0101644,0.0432901,-0.0133289,-0.0593301,0.11439 86,0.1789051,0.1494549,0.04572,0.0023827,0.0622764,0.3354544,-0.051356 5,0.0375675,0.0291359,0.199921|Polar=158.2603612,14.7265919,118.865797 4,-2.2818715,8.0504486,44.7139513|HyperPolar=-149.4895556,241.5497427, 50.04914,19.2769721,-378.6874859,13.9836336,43.6656559,-273.7507374,35 .2850974,-187.149932|PG=C01 [X(C8H8O2S1)]|NImag=1||0.69238864,0.107351 00,0.59741255,-0.18642336,-0.00809556,0.20494996,-0.40513365,-0.125109 45,0.11257473,0.71044997,-0.17750126,-0.14737577,0.05620593,0.10826410 ,0.56675606,0.10862374,0.03694878,-0.09490482,-0.19358066,-0.00696117, 0.20335379,-0.06775574,-0.01903189,0.02461534,-0.14871689,0.09584622,0 .03373524,0.72225632,0.00863055,0.01938547,-0.00219425,0.08664415,-0.1 3804648,-0.03886939,0.07945803,0.62284439,0.02536780,0.00706536,-0.003 38271,0.03801954,-0.04168641,-0.08651146,-0.15715102,0.02271957,0.2121 8466,-0.01626727,-0.01988033,0.00293852,0.01997828,0.01871532,-0.00311 043,-0.08816203,-0.04833861,0.00567654,0.68112271,0.00484653,0.0012620 4,-0.00118963,0.01344610,-0.03479653,-0.00583126,0.00273064,-0.2363939 2,-0.01273523,-0.07472206,0.65925098,0.00466996,0.00637817,-0.00480756 ,-0.00402104,-0.01055652,0.00761520,0.00943424,0.00159932,-0.07137143, -0.16239399,0.03426509,0.20059576,0.02177529,0.05446381,-0.00195275,-0 .02736593,0.00054665,0.01005295,0.00876162,-0.03118102,-0.00334737,-0. 19721781,-0.08281091,0.04721668,0.65557174,0.01882125,-0.05789079,-0.0 1082437,0.00459779,-0.00689165,-0.00220252,-0.03136361,-0.02524786,0.0 0996323,-0.08381479,-0.09365215,0.03078536,-0.12110124,0.62369105,-0.0 0448566,-0.02308643,0.00584862,0.00967687,-0.00075787,-0.00406112,-0.0 0277130,0.00757537,0.00605147,0.04202585,0.03261531,-0.08003720,-0.191 94118,0.07003433,0.21285041,-0.07408956,-0.05641843,-0.00116036,0.0004 4183,-0.03479987,-0.00015345,-0.01182941,0.00330129,0.00303175,-0.0607 6252,0.01162278,0.02397333,-0.31313897,0.21738496,0.10407297,0.6346480 0,0.00142371,-0.26420166,-0.01301322,-0.06673441,-0.03480812,0.0213659 4,0.02268788,-0.00764912,-0.00733670,0.03470169,0.00524233,-0.01173944 ,0.16672591,-0.23072162,-0.06997167,-0.10562051,0.64841955,0.00243042, 0.00689792,-0.06753536,-0.00166228,0.00950970,0.00815022,0.00374294,-0 .00157023,-0.00520528,0.02654590,-0.00384305,-0.00263302,0.10083780,-0 .08817537,-0.10109885,-0.18476919,0.07063774,0.20487317,-0.00102969,-0 .00103633,0.00020429,0.00027030,-0.00181126,0.00215477,-0.03772497,0.0 0335920,0.02055002,-0.00326728,0.00223490,-0.00031053,0.00107413,0.000 19184,-0.00048699,-0.00034254,0.00111450,0.00025318,0.15322519,0.00046 664,0.00158558,-0.00009275,-0.00292956,0.00001750,-0.00112680,-0.00278 980,0.00971242,0.00356894,0.00206663,-0.00284346,0.00016140,-0.0013844 4,0.00003163,0.00035976,0.00062202,-0.00116969,-0.00035498,-0.06208642 ,0.07717364,-0.00093661,-0.00130069,0.00031606,0.00314598,-0.00086196, 0.00414758,0.00783679,-0.00555111,-0.00094067,-0.00275744,0.00394654,- 0.00127100,0.00121866,-0.00014646,-0.00048309,-0.00037159,0.00131108,0 .00035174,-0.09709746,0.05467095,0.10893086,-0.14364696,0.08008595,0.0 4022235,-0.03677322,0.00904479,0.01562923,-0.00172315,-0.00065417,0.00 343528,0.00026887,-0.00050840,-0.00024107,0.00005045,-0.00071850,0.000 67825,0.00218852,0.00641520,0.00215294,-0.00024625,0.00013756,-0.00017 834,0.17994618,0.08035286,-0.09293239,-0.03126277,-0.00483831,0.007378 63,0.00179327,-0.00067554,-0.00110657,-0.00043781,-0.00021094,0.000401 80,0.00016526,-0.00085615,-0.00295465,-0.00000728,0.01988733,-0.032484 08,-0.00950974,0.00006913,-0.00011226,0.00002060,-0.09309508,0.1217833 6,0.04019915,-0.03107399,-0.05925924,0.01469015,-0.00309954,0.00092958 ,0.00370434,-0.00028005,0.00721650,-0.00013800,-0.00005934,-0.00006936 ,0.00056516,-0.00000008,0.00183736,0.00305501,-0.00490130,0.00582500,- 0.00012989,0.00016239,-0.00047609,-0.06064432,0.03882626,0.04709305,-0 .01152338,-0.03054887,0.00420140,-0.03824895,-0.02494257,-0.00254533,- 0.00035383,0.02351959,0.00423675,-0.00162059,0.00078360,0.00139274,-0. 00006851,0.00012028,0.00004573,-0.00143762,-0.00109618,0.00320772,0.00 009875,-0.00000550,0.00001628,-0.00072839,-0.00064129,-0.00062686,0.05 670755,-0.01803716,-0.02417747,0.00437259,-0.02505121,-0.21554424,-0.0 0213510,0.01151223,-0.02784388,-0.00649490,0.00074710,-0.00037405,-0.0 0061324,0.00076374,0.00042848,-0.00018629,-0.00154473,0.00059604,0.000 07372,-0.00006161,-0.00003145,-0.00005841,-0.00051169,0.00071491,0.000 36234,0.03175978,0.26762710,0.00497687,0.00857239,0.00482420,-0.002755 87,-0.00209927,-0.04015697,0.00403807,-0.01028758,0.00489511,0.0010511 3,-0.00105136,0.00120541,0.00033194,0.00007440,-0.00008033,0.00305816, 0.00013410,0.00678900,-0.00000101,0.00000944,0.00001509,-0.00059842,0. 00042061,-0.00212273,-0.00999352,0.00461138,0.02624132,0.01027523,0.01 956064,-0.00182214,-0.07256002,0.00696862,0.02854625,-0.35341891,-0.12 760130,0.06507369,0.01503728,-0.06671506,-0.00835315,-0.01320180,0.000 58972,0.00633339,0.00478548,-0.01600275,-0.00230283,-0.11776048,0.0531 3983,0.08799734,0.00024526,-0.00084509,-0.00037288,-0.00172638,0.00011 682,-0.00000676,0.58433404,0.00255112,-0.00143378,-0.00107630,0.008255 08,0.01009211,-0.00118894,-0.16261037,-0.14136806,0.02902862,-0.033171 04,-0.03218909,0.00582659,0.00136784,-0.00297677,-0.00043478,-0.001123 33,0.00040001,0.00045544,0.05623828,-0.06905375,-0.04920424,0.00009368 ,0.00026379,-0.00006054,0.00062558,-0.00089241,-0.00036459,0.15621435, 0.47767887,0.00400803,0.00331205,0.00021631,0.01463856,0.00181691,0.00 610547,0.10291857,0.04683222,-0.07861065,0.01079036,-0.01196583,0.0033 5991,-0.00366429,-0.00017911,0.00377988,0.00130411,-0.00455237,-0.0003 7132,0.07435794,-0.04779126,-0.09350693,0.00004717,0.00010015,-0.00073 296,0.00013468,-0.00014922,-0.00100961,-0.19728337,0.03341263,0.191944 21,0.00768380,0.01259479,-0.00176193,-0.01060896,0.00150705,0.00605373 ,0.03341650,0.05353617,-0.00681419,-0.26766435,0.15581068,0.06175490,- 0.07117938,0.01217982,0.02785144,0.00456517,-0.01822617,-0.00222298,0. 00225128,-0.00385173,0.00373040,-0.00028644,0.00019731,-0.00011110,0.0 0002471,0.00012991,-0.00015174,-0.03762751,-0.00107782,-0.01713586,0.5 0470737,-0.00309281,-0.00520472,0.00059944,0.00372989,-0.00399415,-0.0 0265444,0.01318636,-0.05230214,-0.00605279,0.19573888,-0.22268371,-0.0 5177989,0.01448340,0.00725313,-0.00710338,-0.00458728,0.00645250,0.001 85880,-0.00143605,-0.00121660,-0.00026009,0.00007561,0.00000630,0.0001 0252,0.00056138,-0.00041792,-0.00012043,0.00806030,-0.00700294,0.00093 207,-0.16016862,0.55335663,0.00252850,0.00508654,-0.00045285,-0.003839 48,0.00060187,0.00432480,0.01424772,0.00821600,0.00210942,0.09760211,- 0.08173090,-0.08333468,0.01101350,-0.00515835,0.00088058,0.00397633,-0 .00449504,0.00003879,0.00167987,-0.00066179,0.00195521,-0.00015223,0.0 0006089,-0.00031690,-0.00009000,0.00029899,-0.00016096,-0.01671662,0.0 0209770,-0.01034315,-0.20111270,0.01954813,0.19438701,-0.00093409,0.00 081525,0.00334841,0.00038771,-0.00004180,-0.00017443,-0.00249856,-0.00 015249,0.00171008,-0.01152740,-0.02793402,0.00507539,-0.03672695,-0.02 090885,-0.00327279,-0.00069712,0.02484683,0.00412995,0.00000936,0.0000 5932,-0.00003866,0.00005874,0.00037990,-0.00019149,-0.00010744,-0.0000 5317,-0.00030196,0.00009522,-0.00069238,-0.00013514,-0.00166041,-0.001 10912,0.00052608,0.05476215,0.00093578,-0.00170530,-0.00093883,0.00085 097,0.00047924,-0.00026791,-0.00158489,0.00070327,0.00054305,-0.014766 32,-0.01918231,0.00397960,-0.02016198,-0.21585750,-0.00282106,0.010697 17,-0.03269859,-0.00620466,-0.00007664,0.00007469,0.00001071,0.0000317 2,-0.00029605,0.00001937,0.00002940,-0.00023571,0.00002917,0.00063046, -0.00030372,0.00003136,-0.00100733,0.00020500,-0.00010364,0.02362932,0 .26818745,0.00316234,-0.00116654,0.00693880,0.00011033,-0.00006501,-0. 00010033,0.00147231,0.00053766,0.00148321,0.00618513,0.00794830,0.0047 9176,-0.00345823,-0.00257506,-0.04124817,0.00328012,-0.01097068,0.0047 9229,-0.00003996,0.00001324,-0.00001884,-0.00021338,-0.00012662,-0.000 48061,-0.00028551,0.00006459,-0.00081961,-0.00021982,0.00021082,-0.000 21756,0.00034170,0.00072464,-0.00042536,-0.01022000,0.00571882,0.02685 449,-0.00695611,-0.01416639,0.00383132,0.00057940,0.00004853,0.0004086 2,-0.00013929,-0.00007352,0.00000630,0.00022085,0.00089075,0.00282636, -0.03666871,0.00187326,0.01502268,-0.18071218,-0.05924237,0.04606843,- 0.00003307,-0.00003071,0.00002459,0.00066880,0.00013725,-0.00026511,-0 .00003185,-0.00010592,-0.00009265,0.00025449,0.00022558,-0.00008483,-0 .00057849,0.00011809,-0.00021603,-0.00032808,0.00081750,-0.00065040,0. 22371499,-0.02711177,-0.02441878,0.00765952,0.00016494,-0.00311755,-0. 00036441,-0.00013856,-0.00012288,-0.00002463,0.00136872,-0.00115246,-0 .00091808,0.01471930,0.00601603,-0.00527880,-0.05891771,-0.05800557,0. 01990731,-0.00003886,-0.00000771,0.00000388,-0.00044099,-0.00065488,0. 00013003,-0.00042827,-0.00018525,0.00014420,0.00024921,0.00013196,0.00 008572,0.00024783,0.00018086,-0.00032208,0.00092548,0.00031379,-0.0001 6675,0.06935595,0.08093922,0.00300503,0.00301351,0.00552040,0.00042000 ,-0.00032844,0.00152378,0.00010860,0.00022164,0.00016444,0.00287151,-0 .00116645,0.00660987,0.01600284,-0.00069993,-0.00038482,0.04591505,0.0 2013787,-0.05592218,0.00003084,0.00002087,0.00001682,-0.00029869,-0.00 008346,-0.00000465,-0.00011955,0.00003462,-0.00024438,-0.00031447,-0.0 0007610,-0.00035213,0.00021684,0.00016272,0.00006692,-0.00065880,-0.00 011658,-0.00206363,-0.06712305,-0.02095536,0.04533778,0.00018075,0.000 31217,-0.00010922,-0.00030879,0.00060652,-0.00009405,-0.00081983,0.000 52991,0.00336440,-0.00059909,0.02692335,0.00017204,-0.00163515,0.00129 118,-0.00080255,0.00017490,-0.00037442,-0.00008721,0.00001725,0.000176 94,0.00012815,0.00000724,-0.00001583,0.00002504,-0.00004960,0.00006002 ,0.00013773,-0.00008117,-0.00030317,-0.00030062,-0.03619109,-0.0141206 9,-0.00044371,-0.00081613,-0.00002294,0.00029481,0.00002712,-0.0000112 1,0.00010707,0.04335969,-0.00035933,-0.00080951,0.00004537,0.00035608, -0.00018377,-0.00042136,0.00048300,-0.00242053,0.00100306,0.01004563,- 0.02988167,0.00063002,0.00209015,-0.00013111,-0.00108998,-0.00089627,0 .00065804,0.00029715,-0.00032298,0.00027962,0.00000300,0.00005648,-0.0 0005642,0.00001213,0.00006272,-0.00011649,0.00003069,0.00180637,0.0001 9078,0.00052142,-0.01023329,-0.21903363,0.02892026,0.00025531,0.000393 45,-0.00001827,0.00016902,0.00013689,-0.00000420,0.00486559,0.26400232 ,0.00028849,0.00060529,-0.00017607,-0.00060355,0.00025164,-0.00045077, 0.00303448,0.00011032,0.00581669,0.00477517,-0.00674880,0.00552572,-0. 00174840,-0.00049305,-0.00207990,0.00037481,-0.00070808,-0.00022620,0. 00024438,-0.00012046,0.00030446,0.00002116,0.00000179,0.00006335,0.000 05277,-0.00000398,0.00021737,-0.00132858,0.00010744,-0.00084728,-0.002 29639,0.03144640,-0.04441873,0.00030993,-0.00008807,0.00026489,0.00007 287,-0.00003472,0.00026101,-0.00879058,-0.03333752,0.03182184,0.000600 57,0.00115765,-0.00005848,-0.00218548,0.00077705,0.00123731,0.00697470 ,0.00305355,-0.00199124,0.00003472,-0.00287017,-0.00148858,0.00014574, 0.00021734,0.00009715,-0.00060739,-0.00087723,0.00020226,-0.00117845,- 0.00011701,0.00191402,0.00031579,-0.00032929,-0.00019052,-0.00004274,- 0.00047840,-0.00004768,-0.01521870,0.00274385,-0.01087214,-0.00243381, 0.00001325,-0.00068352,0.00005431,0.00033924,0.00002024,0.00045587,0.0 0025243,-0.00017484,-0.00008242,0.00064264,0.00002424,0.39231940,0.000 16537,0.00005868,-0.00005195,-0.00041628,0.00048105,0.00045238,0.00285 551,0.00130961,-0.00090586,-0.00043948,-0.00109525,-0.00056846,0.00039 100,0.00023168,-0.00012204,-0.00049092,-0.00009126,0.00018406,-0.00060 785,-0.00024151,0.00051397,0.00006913,-0.00010574,-0.00005758,-0.00011 546,-0.00032156,-0.00009366,-0.00202242,0.00277068,-0.00234469,-0.0015 5700,-0.00010263,-0.00111216,0.00002708,0.00003868,0.00001766,0.000205 45,0.00010149,-0.00007945,0.00008192,0.00002991,0.00021573,0.20368934, 0.12507490,-0.00010337,-0.00045576,0.00000065,0.00037263,-0.00018169,0 .00004664,-0.00138999,-0.00042775,0.00018105,-0.00073663,0.00053127,0. 00051740,0.00033746,0.00002353,-0.00002754,-0.00007404,0.00030291,0.00 007011,0.00074542,0.00043738,-0.00087554,-0.00011114,0.00009058,0.0000 1716,0.00002946,0.00010303,-0.00008015,-0.00268792,-0.00152516,0.00328 345,0.00043285,0.00039236,0.00045795,-0.00001721,-0.00009366,-0.000018 03,-0.00006559,-0.00003714,-0.00000399,0.00005843,-0.00026896,0.000130 22,-0.04746996,-0.02641778,0.01458374,-0.00398915,-0.00675652,0.000923 69,0.00647640,-0.00095550,-0.00325421,-0.02000469,-0.01584933,0.003070 84,-0.03158185,0.02719604,-0.00042605,0.00899606,-0.00013933,-0.004735 92,-0.00322462,0.00777372,0.00159639,-0.00201719,0.00138695,-0.0024105 0,0.00017982,-0.00012246,0.00004233,-0.00000470,-0.00026266,0.00008839 ,0.02462648,0.00074748,0.01151757,0.03064324,-0.00507972,0.01696441,0. 00000123,0.00022563,0.00025024,0.00036540,0.00011957,0.00004420,-0.001 20735,-0.00138938,-0.00035454,-0.00874376,-0.02459319,-0.00300763,0.05 756249,-0.00441368,-0.00893660,0.00086552,0.00897504,-0.00110341,-0.00 412882,-0.02279243,-0.02106280,0.00624841,-0.02458003,0.02770872,0.006 80850,0.01078614,0.00037094,-0.00479432,-0.00381673,0.00910874,0.00171 716,-0.00192143,0.00139260,-0.00437681,-0.00022650,0.00023949,0.000231 70,-0.00002723,-0.00008386,0.00000686,0.03410782,-0.01028659,0.0222185 0,0.03882027,-0.00523366,0.02442410,0.00006555,-0.00035880,0.00020042, 0.00018606,-0.00001156,0.00005490,-0.00114631,-0.00307738,-0.00084619, 0.00343528,-0.01594206,-0.00837968,0.09956961,0.37724846,-0.00401541,- 0.00752331,0.00081920,0.00669324,-0.00094666,-0.00307219,-0.01977529,- 0.01722447,0.00273360,-0.03278892,0.02856193,0.00509666,0.01110915,0.0 0032736,-0.00465799,-0.00387513,0.00826041,0.00194797,-0.00172503,0.00 122799,-0.00280147,0.00003285,-0.00003054,0.00004826,-0.00004337,-0.00 022240,-0.00009076,0.02320470,0.00322753,0.01569409,0.03196734,-0.0060 3669,0.00615071,-0.00015001,0.00019180,0.00001628,0.00035404,0.0001745 7,-0.00014661,-0.00038597,-0.00170157,0.00092014,0.00634231,0.00400661 ,0.00151416,0.01501284,0.03441241,0.03087722,-0.00163289,-0.00318489,0 .00035100,0.00480708,-0.00153045,-0.00255619,-0.02512940,-0.00641177,- 0.00377702,-0.00453184,0.00537510,0.00087036,0.00116468,0.00004811,-0. 00064767,0.00029517,0.00243950,0.00007045,0.00329244,0.00115383,-0.007 16768,-0.00051688,0.00052401,0.00024390,0.00000613,0.00067586,-0.00007 717,0.01126294,-0.00442416,0.01297446,0.00324209,-0.00346360,-0.001650 19,-0.00004777,-0.00054462,-0.00010683,-0.00059689,-0.00032392,0.00016 989,0.00005165,-0.00126938,-0.00027607,-0.36943521,-0.17671972,0.05241 654,-0.05551880,-0.13629252,-0.02926827,0.43055723,0.00482271,0.009549 62,-0.00099946,-0.01012837,0.00094184,0.00485081,0.02957250,0.02136663 ,-0.00430763,0.02138405,-0.02477023,-0.00563162,-0.01025344,-0.0003340 4,0.00441710,0.00413366,-0.00921770,-0.00174762,0.00326577,0.00001361, 0.00857847,0.00023588,-0.00022181,-0.00027517,0.00023031,0.00031141,0. 00007685,-0.03898833,-0.00473859,-0.02225513,-0.03467005,-0.00178599,- 0.02248155,-0.00001811,0.00038174,-0.00029428,-0.00028116,-0.00002769, -0.00005064,-0.00071905,0.00127975,-0.00250333,-0.21053492,-0.11133770 ,0.03550990,-0.08130713,-0.35015518,-0.04545148,0.32079161,0.47279862, -0.00247809,-0.00331993,0.00070547,0.00519438,-0.00117201,-0.00340886, -0.02532393,-0.01044792,-0.00069507,-0.00646801,0.01072563,0.00125510, 0.00234828,-0.00022172,-0.00140036,-0.00051066,0.00343651,0.00016657,- 0.00320933,0.00304927,-0.01770707,0.00009379,0.00001333,0.00013066,0.0 0000092,0.00004241,0.00027387,0.01803771,-0.00038787,-0.00293336,0.009 86286,-0.00578506,0.00534759,0.00007295,0.00000273,0.00007742,-0.00007 014,-0.00007389,0.00014834,-0.00045495,-0.00018568,-0.00081399,0.05205 672,0.02650133,-0.01900737,-0.02729578,-0.06739690,-0.03581971,-0.0178 4043,0.04420726,0.07787938,0.00006365,0.00024772,0.00012041,-0.0001486 1,-0.00027211,0.00000787,-0.00075741,0.00069212,-0.00077385,-0.0312443 0,0.00391352,0.01689522,-0.00059844,0.00123903,0.00351521,-0.00007215, -0.00024916,-0.00018626,0.00057652,0.00035048,-0.00005890,-0.00000923, 0.00001994,0.00000864,0.00001835,0.00006143,-0.00004379,-0.00069919,0. 00047907,0.00029124,-0.15899066,-0.04307994,0.07611274,0.00005810,0.00 006909,-0.00003895,-0.00024100,0.00000738,-0.00022024,-0.00196992,-0.0 0627654,0.00630794,-0.00064914,0.00034946,0.00062878,-0.00192534,-0.00 040526,-0.00175572,0.00167944,-0.00145817,-0.00247973,0.19482176,0.000 13558,0.00056272,0.00003621,-0.00046608,0.00002913,0.00037567,0.001738 59,-0.00023906,-0.00112911,0.01714770,0.00490635,-0.00775235,0.0010422 4,-0.00126774,0.00072166,0.00063419,-0.00014651,-0.00021844,-0.0003415 1,0.00033356,0.00047745,0.00002086,-0.00002405,-0.00003441,-0.00002841 ,0.00005415,-0.00002046,-0.00021985,-0.00179852,-0.00068664,-0.0445690 5,-0.04844128,0.02646675,-0.00004016,-0.00007092,-0.00000278,-0.000060 46,-0.00006842,-0.00009462,-0.01813916,-0.01100407,0.01194346,0.000121 36,0.00014949,0.00019822,-0.00040469,0.00011395,-0.00106378,-0.0006688 3,-0.00116094,-0.00260656,0.04410734,0.05795438,-0.00079477,-0.0015921 5,0.00042689,0.00129241,-0.00021703,-0.00060512,-0.00399015,-0.0042933 0,-0.00132047,0.00718857,0.00648844,0.00141501,0.00481179,-0.00040772, 0.00459034,-0.00094248,0.00192253,0.00010745,-0.00049552,-0.00010117,- 0.00008720,0.00004869,-0.00004224,0.00001029,-0.00001473,-0.00007358,- 0.00004832,0.00441267,-0.00059495,0.00177718,0.08795397,0.02411226,-0. 07703399,-0.00006120,0.00012582,-0.00002259,-0.00008183,0.00007476,-0. 00056646,0.00738140,0.00579397,0.00396282,0.00071450,0.00038066,-0.000 41284,-0.00702323,-0.00619747,-0.01724202,-0.00186953,0.00161876,-0.00 292385,-0.09849273,-0.02678102,0.08802155,-0.00000927,-0.00045631,-0.0 0004284,-0.00134023,-0.00046993,-0.00098001,-0.01237606,-0.03246348,0. 00031075,-0.00221653,-0.00021274,0.00295353,0.00026096,-0.00050735,-0. 00017546,-0.00018480,0.00029380,-0.00000863,0.00278467,0.01363586,0.00 500455,0.00000102,0.00006208,0.00013679,-0.00091180,0.00027977,0.00038 842,-0.03862074,-0.02614044,-0.00350522,0.00068783,0.00017108,0.000253 00,-0.00008263,-0.00009154,0.00011610,-0.00000095,0.00000068,0.0000176 1,-0.00005806,-0.00008603,-0.00010808,-0.00032474,-0.00087096,0.000642 61,-0.00063416,-0.00032433,-0.00093437,0.00105102,0.00392195,-0.001537 42,0.00008753,-0.00000996,-0.00003785,0.05188676,0.00001288,-0.0007289 1,-0.00004539,0.00038690,-0.00031381,0.00036559,-0.01908312,-0.0215218 9,0.00097091,-0.00199268,0.00024558,-0.00103959,0.00036799,-0.00009759 ,-0.00006942,-0.00006591,0.00031488,0.00008439,0.00326720,-0.01593853, -0.00777664,-0.00011137,0.00016084,-0.00000477,0.00014144,0.00049274,- 0.00007272,-0.02904908,-0.21948333,-0.01933998,0.00033835,-0.00003485, 0.00034524,-0.00005367,-0.00006785,-0.00005021,-0.00006713,-0.00004745 ,0.00000912,0.00000505,-0.00025594,0.00020212,-0.00123760,-0.00100938, 0.00019917,-0.00016161,0.00006708,-0.00019048,0.00383015,-0.00289093,0 .00361929,0.00020461,0.00011741,-0.00021686,0.04326786,0.26099210,-0.0 0002197,-0.00026388,-0.00004708,-0.00036766,0.00054762,-0.00292324,0.0 0151419,0.00333172,0.00520066,0.00074281,0.00124140,0.00553649,0.00026 575,-0.00012424,-0.00027825,-0.00018413,0.00017770,-0.00011946,0.00327 454,-0.01343223,0.00212971,0.00007588,0.00000768,0.00029077,0.00040007 ,-0.00002646,0.00035144,-0.00219688,-0.01945322,-0.03723552,0.00144145 ,-0.00008648,0.00076800,0.00004868,-0.00001785,0.00019457,0.00003433,- 0.00000405,0.00003919,-0.00020023,-0.00022952,-0.00027498,0.00036769,- 0.00051910,-0.00037733,-0.00100435,-0.00106925,-0.00198900,-0.00185826 ,0.00673986,-0.00127396,0.00016167,0.00017041,-0.00005008,-0.00249329, 0.02300992,0.03005879||0.00000729,0.00001754,-0.00000517,-0.00001033,- 0.00001373,0.00000947,0.00000527,0.00000156,-0.00001039,-0.00000575,-0 .00001119,0.00000048,0.00001496,0.00001376,0.00000339,-0.00000684,-0.0 0000912,0.00000463,0.00000668,0.00000162,-0.00000204,0.00000225,-0.000 00162,0.00000247,-0.00000204,0.00000241,-0.00000157,-0.00038597,0.0003 0799,-0.00056191,-0.00097499,-0.00044000,-0.00132882,-0.00000313,-0.00 000553,-0.00000537,-0.00000072,0.00000205,-0.00000277,0.00000317,0.000 00811,-0.00000244,0.00000438,-0.00000056,-0.00000185,0.00096881,0.0004 3959,0.00134293,0.00036428,-0.00030930,0.00056866,0.00000926,0.0000009 0,-0.00000348,0.00000342,-0.00000448,-0.00000620|||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:49:25 2016.